lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc(Nc2ccc(N3CCN(C4CC5CCC4C5)CC3)cc2)nn1-c1ncnc2c1sc1ncccc12
InChIKey: QUINNBRCPUVYIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of Axl in human HeLa cells assessed as reduction in AKT phosphorylation at Ser 473 residues pre-incubated for 1 hr before preclustered anti-Axl antibody stimulation by Western blot analysis
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 538.69, ALogP 4.46, HBA 11, HBD 2, PSA 113.91, QED 0.33
Compound (SMILES): CN[C@@H]1Cc2cccc3c2n(c(=O)n3CCCCCCOCCCCc2ccccc2)C1
InChIKey: WPCDISAMCIQSPK-XMMPIXPASA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-(R)-(+)-7-OH-DPAT from human dopamine D3 receptor expressed in HEK293 cell membranes after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 435.61, ALogP 4.55, HBA 5, HBD 1, PSA 48.19, QED 0.4
Compound (SMILES): NS(=O)(=O)Oc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1Cl
InChIKey: NYRRMMAJLKJMFG-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placental microsomal STS assessed as formation of E1 preincubated for 30 mins followed by addition of E1S as substrate measured after 20 mins by ELISA
Measurement: IC50 = 143.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 445.85, ALogP 3.87, HBA 6, HBD 2, PSA 106.69, QED 0.58
Compound (SMILES): NC(=O)Nc1cncc(-c2nc(NCc3ccccn3)c3c(-c4ccccc4)cccc3n2)c1
InChIKey: USSODORNBVBVFT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by patch clamp method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 447.5, ALogP 4.86, HBA 6, HBD 3, PSA 118.71, QED 0.34
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(F)cc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: PDLILZVDCPPKPB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 470.52, ALogP 3.28, HBA 5, HBD 1, PSA 98.93, QED 0.62
Compound (SMILES): CCCCCCc1ccc(CC[C@@H]2OC[C@@H](N)[C@@H]2O)cc1
InChIKey: YIWOKZYFTNQALK-SQNIBIBYSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of recombinant N-terminal GST-tagged human SphK1 (1 to 384 residues) expressed in baculovirus expression system using sphingosine as substrate after 1 hr in presence of ATP by off-chip mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.44, ALogP 2.83, HBA 3, HBD 2, PSA 55.48, QED 0.72
Compound (SMILES): COc1ccccc1-c1cc2c(N[C@@H]3CC[C@](C)(N)C3(C)C)c(C(N)=O)cnn2c1
InChIKey: QLRBBYAOCQZZKR-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged JAK1 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 407.52, ALogP 3.43, HBA 6, HBD 3, PSA 107.67, QED 0.6
Compound (SMILES): CCCCCNC(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)c1nnnn1Cc1ccc(OCc2ccccc2Cl)cc1
InChIKey: SYKXNHHLQVLQAQ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of 5'--FAM-LTFEHYWAQLTS peptide binding to N-terminal domain human MDM2 (1 to 118 residues) expressed in Escherichia coli BL21(DE3) measured after 15 mins by fluorescence polarization assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 593.51, ALogP 6.66, HBA 7, HBD 3, PSA 117.95, QED 0.13
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2ccccc2)c(F)c1F)c1nn(CC2CC2)nc1O
InChIKey: KCDSBKZJAOGYEM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of recombinant human N-terminal truncated GST-tagged DHFR (31 to 395 residues) expressed in Escherichia coli BL21(DE3) pyrD using DHO as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by DCIP oxidation based CoQ10 enzyme coupled assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 406.34, ALogP 3.87, HBA 5, HBD 2, PSA 80.04, QED 0.5
Compound (SMILES): C#CCOc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: QMTGPOURXMXACG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting method
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.37, ALogP 2.14, HBA 7, HBD 1, PSA 87.44, QED 0.57
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1cc(OC)c(OC)c(OC)c1
InChIKey: AAIKBVZTWBPSRV-CPNJWEJPSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 510.61, ALogP 4.65, HBA 8, HBD 1, PSA 77.85, QED 0.38
Compound (SMILES): COC(=O)C[C@@H]1CS[C@]2(C(=O)Nc3cccc(Br)c32)[C@H](c2ccc(Br)cc2)[C@H]1CNc1ccccc1F
InChIKey: MQJMFSDVOCWCHK-KTEANZDZSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of PMDM6-F peptide binding to MDM2 binding domain (1 to 118 residues) (unknown origin) by fluorescence polarization binding assay
Measurement: Kd = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 648.39, ALogP 6.94, HBA 5, HBD 2, PSA 67.43, QED 0.28
Compound (SMILES): O=c1[nH]cnc2c1ncn2CC(COCCP(=O)([O-])[O-])COCCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: JOTAGHXGOPLPSS-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of N-terminal hexa-histidine-tagged human HGPRT using PRib-PP as substrate in presence of guanine by Hanes plot analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.29, ALogP -0.88, HBA 8, HBD 5, PSA 197.09, QED 0.2
Compound (SMILES): Cc1noc(C)c1CNC1CCc2c(sc3ncn(Cc4cccc5ccccc45)c(=O)c23)C1
InChIKey: QAWJJGKGGJDOIU-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 470.6, ALogP 4.91, HBA 7, HBD 1, PSA 72.95, QED 0.4
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: IXAKSVOKJBJGQW-UHFFFAOYSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 361.45, ALogP 4.89, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): N=C1NC[C@H](CO)N1CCc1cccnc1
InChIKey: YPNOTFAUEIKCKT-SNVBAGLBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha3beta4 nAChR expressed in HEK cell membranes after 2 hrs
Measurement: Ki = 964 nM (pChEMBL 6.019999980926514)
Descriptors: MW 220.28, ALogP -0.18, HBA 3, HBD 3, PSA 72.24, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C(=O)NCC(N)=O
InChIKey: BFAFWVZSMVCARB-LWSHRDBSSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.53, ALogP 0.88, HBA 6, HBD 4, PSA 156.42, QED 0.4
Compound (SMILES): N/C(=N/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccncc1
InChIKey: WVHZGUYNBRNCET-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Displacement of [3H]CP55940 from mouse brain CB1R expressed in CHOK1 cell membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 577.5, ALogP 5.34, HBA 4, HBD 1, PSA 113.37, QED 0.25
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DCMCPTOMECWXCP-UEJDMFTASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse MC1R expressed in HEK293 cells assessed as increase in forskolin-induced cAMP accumulation preincubated for 2 hrs followed by biotinylated cAMP addition and subsequent incubation for 2 hrs by AlphaScreen assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 988.16, ALogP -0.66, HBA 10, HBD 11, PSA 318.93, QED 0.05
Compound (SMILES): O=C(Nc1ccncc1)c1cccc(-c2cnc(-c3c[nH]c4ccccc34)[nH]2)c1
InChIKey: MHYVUOOIURXBCN-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-EVNLDAEFK peptide as substrate measured after 60 mins by FRET assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 379.42, ALogP 4.87, HBA 3, HBD 3, PSA 86.46, QED 0.42
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: QOYQIWQMFXCUDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.81, ALogP 6.88, HBA 4, HBD 1, PSA 50.94, QED 0.28
Compound (SMILES): CNCc1cccc(-c2cncc(CCc3cc(C)cc(N)n3)c2)c1
InChIKey: MGNVQSKYSZRQCR-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 332.45, ALogP 3.54, HBA 4, HBD 2, PSA 63.83, QED 0.72
Compound (SMILES): Cc1ccc(Cl)c(COc2ccc(CCC(=O)O)cc2C)c1
InChIKey: RQLQWLCWDOKRGT-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 318.8, ALogP 4.55, HBA 2, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): C[C@H](CCC(=O)N[C@H](CC(=O)O)Cc1c[nH]c2ccccc12)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JGYYGEYIQBZUCC-YHOQYCPDSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse EphA2 receptor preincubated for 1 hr followed by biotinylated ephrin-A1-Fc addition measured after 4 hrs by ELISA method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 576.82, ALogP 7.11, HBA 3, HBD 4, PSA 102.42, QED 0.26
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)c3cc(-c4ccccc4)n[nH]3)cc2)n1
InChIKey: SCWQQNYSESFOGO-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of full length PHGDH (unknown origin) using 3-phosphoglycerate as substrate incubated for 60 mins in presence of PSAT1, PSPH by resazurin based diaphorase coupled assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.51, ALogP 3.54, HBA 6, HBD 3, PSA 129.73, QED 0.41
Compound (SMILES): C/N=C(\N(C)C)N(C)c1nc(Nc2ccccc2)nc(N2C(N)=NC(=O)C2CC(C)C)n1
InChIKey: GJVCTWZJWRVIME-XTQSDGFTSA-N
Target: Atrial natriuretic peptide receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P16066
Assay: Agonist activity at human NPR-A expressed in CHO cells assessed as increase in cGMP accumulation after 30 mins by radioimmunoassay
Measurement: EC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 438.54, ALogP 1.67, HBA 8, HBD 2, PSA 128.23, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C)[C@@H](C)O)[C@@H](C)CC
InChIKey: SSPAWWBQGOLZSF-HGEPLHJBSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Binding affinity to captured wild-type human biotinylated Avi-tagged BCL6 BTB domain (5 to 129 amino acid residues) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 1896.18
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(C)CC1
InChIKey: KQBQXGMODYUYLV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase assessed as reduction in conversion of H-Gln-AMC hydrobromide to pGlu-AMC preincubated with substrate for 10 mins followed by enzyme addition by pGAPase coupled fluorometry
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 446.62, ALogP 2.2, HBA 7, HBD 2, PSA 66.82, QED 0.43
Compound (SMILES): COc1nn(C)c2ncnc(NS(=O)(=O)c3ccc(Cl)s3)c12
InChIKey: AWKFPMCWSXXRCE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 359.82, ALogP 1.89, HBA 8, HBD 1, PSA 99, QED 0.76
Compound (SMILES): O=C(CN(Cc1cccc(C(=O)O)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1)NO
InChIKey: MGEYETSXNQRFGA-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 440.48, ALogP 2.75, HBA 5, HBD 3, PSA 124.01, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(=O)c3cc4c(=O)n(CCc5ccc(S(N)(=O)=O)cc5)c(=O)c4cc3c2=O)cc1
InChIKey: HLRPIJNJFUAQCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 8390.6 nM (pChEMBL 5.079999923706055)
Descriptors: MW 582.62, ALogP -0.31, HBA 10, HBD 2, PSA 198.46, QED 0.25
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCC(Cc3ccccc3)CC2)ccc1OCCCCCN1CCN(c2ncccn2)CC1
InChIKey: QGJXTJLWXDBWOD-WYMLVPIESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 583.78, ALogP 5.35, HBA 7, HBD 0, PSA 71.03, QED 0.2
Compound (SMILES): COc1ccc(/C=C/CN(C)Cc2cccc3cc[nH]c23)cc1.Cl
InChIKey: ZBZFUENPNBSFMN-FXRZFVDSSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 167 nM (pChEMBL 6.78000020980835)
Descriptors: MW 306.41, ALogP 4.32, HBA 2, HBD 1, PSA 28.26, QED 0.73
Compound (SMILES): CN(C)CCCC1(c2cc(Cl)cc(Cl)c2)OCc2ccccc21
InChIKey: XHCMUOJNYGMCOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]5-HT uptake by SERT primary site (S1) (unknown origin) expressed in African green monkey COS1 cells after 10 mins by TopCount scintillation counting method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 350.29, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CNCCN1CCC(NCc2cccc(F)c2)CC1
InChIKey: JGLBTOSEIJNLSF-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of CARM1 (unknown origin)
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 265.38, ALogP 1.6, HBA 3, HBD 2, PSA 27.3, QED 0.82
Compound (SMILES): Cc1nc(C)c(COc2c(Cl)cc(-c3ccnc(N4CCNCC4)c3)cc2Cl)o1
InChIKey: ZMCCHBKUNOEXCW-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 433.34, ALogP 4.65, HBA 6, HBD 1, PSA 63.42, QED 0.63
Compound (SMILES): COc1ccc(CCNc2nc(N)nc3ccccc23)cc1OC
InChIKey: LSSSTJNJRJHEQU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-induced human recombinant amyloid beta (1 to 40 residues) aggregation expressed in Escherichia coli measured over 24 hrs by ThT-based fluorescence spectroscopic method
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 324.38, ALogP 2.88, HBA 6, HBD 2, PSA 82.29, QED 0.73
Compound (SMILES): NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cccnc1-c1csc(-c2ccccc2)n1
InChIKey: QREPOOCPEWXEBO-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes calpain-1 using Suc-Leu-Tyr-AMC as substrate by kinetic fluorescence assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 456.53, ALogP 3.27, HBA 6, HBD 2, PSA 115.04, QED 0.4
Compound (SMILES): Cc1nc(-c2cccc3ccccc23)sc1C(=O)N(C)Cc1ccn(C)n1
InChIKey: NISWUTAONUMMMS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at recombinant human 5-HT2C receptor expressed in HEK293E cells assessed as induction of intracellular Ca2+ levels after 90 secs by Fluo-4-dye based FLIPR assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.49, ALogP 4.28, HBA 5, HBD 0, PSA 51.02, QED 0.53
Compound (SMILES): CCOC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: DSCUTYQYWCTFQL-HNNXBMFYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.41, ALogP 2.76, HBA 7, HBD 2, PSA 88.75, QED 0.63
Compound (SMILES): O=C1/C(=C/c2ccc(Br)cc2)C[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: ZJKZCVQZKVPIDG-PMDSDZCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes by microbeta scintillation counting analysis
Measurement: Ki = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 508.41, ALogP 3.98, HBA 5, HBD 2, PSA 70, QED 0.61
Compound (SMILES): c1ccc(C[C@H]2CN(Cc3ccccc3)CCCN2Cc2ccccc2)cc1
InChIKey: VCXGMWMEDVHRTD-SANMLTNESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 370.54, ALogP 5.01, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3C[C@H](O)C[C@@H]3C(=O)O)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: QBXVXKRWOVBUDB-GRKNLSHJSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 641.12, ALogP 6.14, HBA 8, HBD 2, PSA 121.48, QED 0.21
Compound (SMILES): NC1CCN(c2nc(Nc3cn(-c4ccccc4)cn3)c3cc(Cl)ccc3n2)CC1
InChIKey: LZUXFPHHPPFWHN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 419.92, ALogP 4.14, HBA 7, HBD 2, PSA 84.89, QED 0.52
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2sncc2Cl)C3=O)ccc2c1COC2=O
InChIKey: YOWSJEFTYPIJNP-SFHVURJKSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 461.97, ALogP 3.33, HBA 7, HBD 1, PSA 82.97, QED 0.7
Compound (SMILES): C#CCn1cc(-c2nc3c([nH]2)c(=O)n(CCC)c(=O)n3CCC)cn1
InChIKey: USBPPYLKYGBLIO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 340.39, ALogP 1.2, HBA 7, HBD 1, PSA 90.5, QED 0.68
Compound (SMILES): Cc1ccc(C(=O)NCC2c3ccccc3CCN2C)cc1C
InChIKey: AZPNFSQLWYZXGK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells co-expressing Galpha 15 assessed as increase in intracellular calcium release incubated for 1 measured every 1.52 secs for 90 secs by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 308.43, ALogP 3.26, HBA 2, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): Cc1ccc2ccc(C(Nc3cccnc3)c3ccccc3F)c(O)c2n1
InChIKey: LDBIBVKWCXIKRB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of protease activity of recombinant full length Clostridium botulinum Hall BoNT/A light chain using SNAP-25 peptide (187 to 203 residues) as substrate after 5 mins by HPLC analysis
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 359.4, ALogP 4.98, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): C=C1C(=O)O[C@@H]2C3[C@@H](C)[C@@H](OC(=O)c4ccc(I)cc4)CC[C@]3(C)CC[C@@H]12
InChIKey: WIDZLEJKGJJVCL-ZRKBWRQMSA-N
Target: Ubiquitin-conjugating enzyme E2 D3 (SINGLE PROTEIN), Homo sapiens
UniProt: P61077
Assay: Binding affinity to human recombinant UbcH5c by SPR analysis
Measurement: Kd = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 480.34, ALogP 4.76, HBA 4, HBD 0, PSA 52.6, QED 0.35
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)ncnc43)[C@H](O)[C@@H]2O)n1
InChIKey: OMBBIIJKWNGXQS-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from recombinant human adenosine A1 receptor expressed in CHO cell membranes after 3 hrs by microbeta scintillation counting
Measurement: Ki = 1.41 nM (pChEMBL 8.850000381469727)
Descriptors: MW 457.88, ALogP 1.09, HBA 12, HBD 3, PSA 148.92, QED 0.38
Compound (SMILES): O=C(O)/C(=C/c1ccccc1)c1c(F)c(F)c(F)c(F)c1F
InChIKey: HLSYUHBGWCNCMX-SOFGYWHQSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 314.21, ALogP 4.01, HBA 1, HBD 1, PSA 37.3, QED 0.31
Compound (SMILES): COc1cc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)ccn1
InChIKey: NKEFKGGAZSWXRD-NRFANRHFSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 451.52, ALogP 2.62, HBA 7, HBD 1, PSA 92.2, QED 0.7
Compound (SMILES): CCCC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)P(=O)(Oc1ccc(Cl)cc1)Oc1ccc(Cl)cc1
InChIKey: QFLWZFQWSBQYPS-FPHNQDJVSA-N
Target: Myeloblastin (SINGLE PROTEIN), Homo sapiens
UniProt: P24158
Assay: Inhibition of human PR3 using ABZ-VADnVADYQ-EDDnp as substrate by FRET assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 977.9, ALogP 6.15, HBA 11, HBD 8, PSA 250.59, QED 0.03
Compound (SMILES): Cc1nn(-c2ncnc3nc[nH]c23)c2c1C(NC(=O)Cc1cccs1)CC(=O)N2
InChIKey: QCCPAFIJPPQUPR-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 408.45, ALogP 1.65, HBA 8, HBD 3, PSA 130.48, QED 0.47
Compound (SMILES): Cc1ccc(N2CCC(C)(NC(=O)c3ccc(-n4cnnc4)cc3Cl)C2)c([N+](=O)[O-])c1
InChIKey: CNNWJYRXNDWIEJ-UHFFFAOYSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human coagulation factor 9a using SPECTROFLUOR F9a as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 440.89, ALogP 3.54, HBA 7, HBD 1, PSA 106.19, QED 0.48
Compound (SMILES): COc1cccc(NC(=O)c2ccccc2OCc2cn(CCN3CCc4cc(OC)c(OC)cc4C3)nn2)c1
InChIKey: GQQAPGUMHVTVGJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 8730 nM (pChEMBL 5.059999942779541)
Descriptors: MW 543.62, ALogP 4.19, HBA 9, HBD 1, PSA 99.97, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)n2nnc3ccccc32)cc1
InChIKey: IFMSDQULCNOGJS-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of platelet NHE1 in human platelet rich plasma assessed as decrease in platelet swelling preincubated for 3 mins followed by sodium propionate addition measured after 4 mins by spectrophotometric method
Measurement: IC50 = 49950 nM (pChEMBL 4.300000190734863)
Descriptors: MW 273.32, ALogP 1.98, HBA 5, HBD 0, PSA 64.85, QED 0.72
Compound (SMILES): CCOC(=O)c1csc(-n2nc(-c3cccc(-c4ccccc4)c3)c(Cc3ccc(S(N)(=O)=O)cc3)c2C(F)(F)F)n1
InChIKey: WLCWZXYLFNUGLM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 612.66, ALogP 6.1, HBA 8, HBD 1, PSA 117.17, QED 0.21
Compound (SMILES): Cc1cc(NC2CCN(C(=O)CCCC(=O)O)CC2)nc(NCc2cn(CCCNCCCNC3CCCCC3)nn2)n1
InChIKey: PXZVBQGVCPWUKU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]CXCL12 from human CXCR4 expressed in HEK293 cell membranes after 1.5 hrs by Topcount method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 598.8, ALogP 2.94, HBA 11, HBD 5, PSA 162.22, QED 0.16
Compound (SMILES): CC(=O)N1CCN(c2ccc([C@H]3CN([C@@H]4CCc5cccc(F)c54)C[C@@H]3N(C)C)cc2)CC1
InChIKey: HONKOMBKMLYRBQ-ARMFNRFLSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 450.6, ALogP 3.51, HBA 4, HBD 0, PSA 30.03, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(-c2cccc(-c3cc(Nc4cccc(OC)c4)c4c(n3)CCNC4=O)c2)cc1
InChIKey: DXCHACKRNGQWAB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 493.56, ALogP 5.63, HBA 6, HBD 2, PSA 89.55, QED 0.32
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(C(=O)OC(C)(C)C)CC[C@]314
InChIKey: JAZZMBNYLJZYMJ-UUVMSNNQSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 4.15 nM (pChEMBL 8.380000114440918)
Descriptors: MW 536.63, ALogP 3.92, HBA 7, HBD 1, PSA 101.68, QED 0.59
Compound (SMILES): C=CC(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIKey: OCAKOYIKQGMUQA-VWLOTQADSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of human TG2 using AL5 as substrate by colorimetric assay
Measurement: Ki = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 556.69, ALogP 2.43, HBA 6, HBD 2, PSA 125.12, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)cc(N2CCN(C)CC2)c1
InChIKey: XUJBUNIMGITKPH-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 nM (pChEMBL 9)
Descriptors: MW 543.67, ALogP 5.62, HBA 7, HBD 3, PSA 89.18, QED 0.2
Compound (SMILES): COC(=O)CCCCCCC(=O)Nc1ccc(Nc2ncc3cc(C(=O)N(C)C)n(C4CCCC4)c3n2)cc1
InChIKey: CQBNRSDDOYHZFV-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 534.66, ALogP 5.44, HBA 8, HBD 2, PSA 118.45, QED 0.23
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1C(F)(F)F
InChIKey: SOPPQTGCORLOLI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human C-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system using after 1 hr AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 411.39, ALogP 1.21, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1)C(=O)NC(C)(C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC1CCCCC1)C(N)=O)[C@@H](C)O
InChIKey: WRGBEYNJXNFSHM-QADYPTBRSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human Y2 receptor expressed in CHO cell membranes after 120 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1728.13
Compound (SMILES): O=C(O)CCCc1cc2cc(C(F)(F)F)ccc2n1S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: FZGVEBXBKIDUTK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of human GAL4-fused PPARalpha LBD expressed in African green monkey COS7 cells co-expressing 5Gal4 pGL3 TK Luc after overnight incubation by luciferase reporter gene assay
Measurement: EC50 = 2756 nM (pChEMBL 5.559999942779541)
Descriptors: MW 495.4, ALogP 5.2, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCC4)cn1
InChIKey: WUWZGXBHGNDKQV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of full-length human p110alpha (1 to 1068 end residues)/N-terminal GST-tagged p85alpha (1 to 724 end residues) expressed in baculovirus expression system
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 337.39, ALogP 1.09, HBA 8, HBD 1, PSA 94.46, QED 0.75
Compound (SMILES): COc1ccc(-c2c(OCCBr)ccc3c(=O)nc(N4CCOCC4)oc23)cc1
InChIKey: OQJLYKHNZBAIBL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of wild type PI3K-delta (unknown origin) assessed as decrease in ATP consumption using phosphotidylinositol bisphosphate and ATP measured after 60 mins by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 461.31, ALogP 3.47, HBA 7, HBD 0, PSA 74.03, QED 0.52
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(Cc1cc[n+](Cc3ccccc3)cc1C#N)C2.[Br-]
InChIKey: VDWIGHJKHSNVNL-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 2.92 nM (pChEMBL 8.539999961853027)
Descriptors: MW 399.47, ALogP 3.51, HBA 4, HBD 0, PSA 63.2, QED 0.6
Compound (SMILES): C[C@@H](Oc1cc2onc(CCC(=O)O)c2cc1Cl)c1ccc(Cl)cn1.NC(CO)(CO)CO
InChIKey: XYBUMYHAEGDOME-SBSPUUFOSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 381.21, ALogP 4.69, HBA 5, HBD 1, PSA 85.45, QED 0.67
Compound (SMILES): CN1C=CN(C2NC(C(F)(F)F)=CN2c2ccc(S(N)(=O)=O)cc2)C=C1
InChIKey: AQFGHGLWLXRTDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Inhibition of COX-1 in rat peritoneal macrophages assessed as reduction in [125I]-6-Keto-PGF1alpha production using arachidonic acid as substrate pretreated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 49240 nM (pChEMBL 4.309999942779541)
Descriptors: MW 387.39, ALogP 1.62, HBA 6, HBD 2, PSA 81.91, QED 0.82
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)C1CNCC(=O)N1CC2
InChIKey: LVBJEZPSLPIGDT-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibitory Activity Against Anaplastic Lymphoma Kinase (ALK): A proliferation inhibitory activity against the ALK of the compound represented by Chemical Formula 1 according to the present invention at an enzyme level, the following experiment was performed.In order to measure the inhibitory activity against the ALK, the compounds (2 μl) prepared in Examples 1 to 106 were added to Greiner 96 well round bottom plates, respectively, and the ALK enzyme (1 μl) and biotin-adhered peptide substrate (2 μl) were mixed for 15 minutes, and then, the plates were cultured. An ATP solution (5 μl) was added thereto, and then, a kinase reaction was performed at room temperature for 30 minutes. Streptavidin-adhered XL 665 (5 μl) and europium (Eu3+)-adhered anti-phosphotyrosine antibody (5 μl) dissolved in ethylenediaminetetraacetic acid solution was added to the reaction solution to stop the reaction, and cultured for 1 hour, and analyzed by using homogeneous time-resolved fluorescence (HTRF, Cisbio) The compounds were read in a wavelength range of 615/665 nm using a Wallac Envision 2103 instrument. The IC50 of each of the test compounds subjected to the above experiment was implemented using prism (version 5.01, GraphPad) software.Accordingly, IC50 of each of the compounds that reduce an ALK enzyme activity and a cell activity of L1196M (a non-small cell lung cancer cell including an ALK enzyme) to 50% was calculated, and as a result, it was found that all of the compounds prepared in Examples 1 to 106 according to the present invention had IC50 values of 0.01 μM or less.
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 557.08, ALogP 3.84, HBA 9, HBD 3, PSA 125.55, QED 0.4
Compound (SMILES): c1ccc(CC2CCN(CCCn3nnnc3-c3cccc4ccccc34)CC2)cc1
InChIKey: BGQYQLGWRUPAFF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 411.55, ALogP 4.84, HBA 5, HBD 0, PSA 46.84, QED 0.44
Compound (SMILES): CC(C)c1cc(C(=O)N2CCC(NC(=O)c3ccccc3)C2)[nH]n1
InChIKey: RNQBSNIBYKAZGI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 326.4, ALogP 2.18, HBA 3, HBD 2, PSA 78.09, QED 0.9
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCC#N)cc1OC2(C)C
InChIKey: PGSJGFYQNYPKOJ-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at CB1 receptor in rat brain membranes assessed as reduction in forskolin-stimulated cAMP level measured from 8 data points after 30 mins
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 397.52, ALogP 5.13, HBA 5, HBD 1, PSA 79.55, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: XPOIVNVEXHJMNH-IOMDMTNGSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 = 12120 nM (pChEMBL 4.920000076293945)
Descriptors: MW 491.45, ALogP 3.45, HBA 8, HBD 7, PSA 180.69, QED 0.15
Compound (SMILES): S=C(NCCN1CCCCC1)Nc1cccc(Cl)c1
InChIKey: WPABCFPMORYBLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant full length Anopheles gambiae AChE1 G122S mutant expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 297.86, ALogP 3.11, HBA 2, HBD 2, PSA 27.3, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCCCCCCCCCCC[C@](C)(NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)COCCOCCNC(=S)Nc2ccc3c(c2)C(=O)OC32c3ccc(O)cc3Oc3cc(O)ccc32)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N1)C(=O)N[C@@H](C)C(=O)N[C@@](C)(Cc1ccccc1F)C(N)=O
InChIKey: FXZJNNJALJCACV-JGOOOEGQSA-N
Target: 14-3-3 protein zeta/delta (SINGLE PROTEIN), Homo sapiens
UniProt: P63104
Assay: Binding affinity to 14-3-3zeta (1 to 230 residues) (unknown origin) after 1 hr using FITC labeled compound by fluorescence polarization assay
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 1865.15
Compound (SMILES): C[C@@H](O)[C@H](NC1CCCc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)C(=O)NO
InChIKey: WMKMNGGQZVAVEG-KCLXCVNFSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of LpxC in Escherichia coli isolate 35 ATCC 25922
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 463.58, ALogP 2.14, HBA 6, HBD 4, PSA 94.06, QED 0.3
Compound (SMILES): Cc1cccc(-c2cc(C)nc(C3CCN(C(=O)c4cc(C(C)C)n[nH]4)C3)c2)c1
InChIKey: DWKIUDZFZWEOFL-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of recombinant human N-terminal FLAG-tagged KDM5A expressed in baculovirus infected Sf9 insect cells using H3K4me3 peptide as substrate after 30 to 45 mins by TR-FRET assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 388.52, ALogP 4.84, HBA 3, HBD 1, PSA 61.88, QED 0.7
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1cccc(NCc2nnc(-c3ccncc3)n2CCO)c1
InChIKey: AEAIPRJCBYGHJK-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 496.49, ALogP 3.89, HBA 7, HBD 3, PSA 104.96, QED 0.32
Compound (SMILES): CNc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: GZZUNAQJDDFJJM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by biochemical assay
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 386.25, ALogP 4.51, HBA 6, HBD 3, PSA 91.41, 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](CO)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](C)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: OLIYOGQBXIVJLB-SNWZINOJSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 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 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1487.85
Compound (SMILES): N#C/N=C(\NCC12CC3CC(CC(C3)C1)C2)Nc1cccc(F)c1
InChIKey: USDKQVVJCSSRPA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 326.42, ALogP 3.88, HBA 2, HBD 2, PSA 60.21, QED 0.5
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1ccc(N3CCN(C4CCCCC4)CC3)cc12
InChIKey: ABAXWYZDUGPQFC-QDPGVEIFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 459.63, ALogP 5.71, HBA 4, HBD 0, PSA 36.02, QED 0.59
Compound (SMILES): Cc1cc(C2=NN(CC3CC(Br)=NO3)C(=O)Cc3cc4c(cc32)OCCO4)cc(C)c1N
InChIKey: AUEHVKZCUPPOIK-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Antagonist activity at open state of GluA4 (unknown origin) assessed as reduction in glutamate-induced current response in presence of 3 mM glutamate
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 499.37, ALogP 3.29, HBA 7, HBD 1, PSA 98.74, QED 0.65
Compound (SMILES): CC1CCC(C)N1C(=O)CNC(=O)Nc1ccc2cnccc2c1
InChIKey: BGPQOVRSQPXNFD-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of FLAG-tagged wild type human PRMT3 expressed in HEK293 cells assessed as decrease in exogenous H4R3 dimethylation level using GFP-tagged histone H4 as substrate after 24 hrs by Western blot analysis
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 326.4, ALogP 2.76, HBA 3, HBD 2, PSA 74.33, QED 0.91
Compound (SMILES): CCN(CC)c1nc(Nc2cccc([N+](=O)[O-])c2)nc(OCC(F)(F)C(F)F)n1
InChIKey: NOVSXRLYPRKYBY-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of human CFTR expressed in FRT cells co-expressing YFP assessed as increase in forskolin-stimulated iodide influx measured after 10 mins for 2 to 12 sec by fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 418.35, ALogP 3.65, HBA 8, HBD 1, PSA 106.31, QED 0.35
Compound (SMILES): CC[C@@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-IRXDYDNUSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): c1cnnc(-c2ccc3[nH]nc(-c4ccnc(N5CCOCC5)c4)c3c2)c1
InChIKey: RIFFHJVLGCOPKY-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S mutant expressed in baculovirus using fluorescein-ERM as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 358.41, ALogP 2.92, HBA 6, HBD 1, PSA 79.82, QED 0.61
Compound (SMILES): O=C(NCCCCc1ccc(O)cc1)c1cc2ccc(O)cc2oc1=O
InChIKey: GWBRUFXAFPGUAJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant human AKR1B10 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.37, ALogP 2.96, HBA 5, HBD 3, PSA 99.77, QED 0.47
Compound (SMILES): O=C(NCCCc1cccc(O)c1)c1cc2ccc(O)cc2oc1=O
InChIKey: HOXOCVYGMMQSGX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B10 (SINGLE PROTEIN), Homo sapiens
UniProt: O60218
Assay: Inhibition of recombinant human AKR1B10 using pyridine-3-aldehyde as substrate
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 339.35, ALogP 2.57, HBA 5, HBD 3, PSA 99.77, QED 0.49
Compound (SMILES): NC(=O)[C@@H](N)Cc1nc(-c2ccc(OC(F)(F)F)cc2)c[nH]1
InChIKey: AHIBGYBSQIASNU-VIFPVBQESA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of 50% inactivated recombinant human Nav1.8 expressed in HEK293 cells coexpressing Nav beta1 subunit at holding potential of -120 mV by manual patch electrophysiology method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.27, ALogP 1.33, HBA 4, HBD 3, PSA 107.02, QED 0.77