lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(c2cccc3c2C[C@H](CN(C)[C@H]2CCCc4cccnc42)NC3)C[C@H](C)N1C
InChIKey: FCAYYYOYGBMERK-XKCHLWDXSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 433.64, ALogP 3.63, HBA 5, HBD 1, PSA 34.64, QED 0.8
Compound (SMILES): O=C(C1CCCCC1)N1CC2C3C=CC(C4CC34)C2C1
InChIKey: XEKLWKJPULBVKH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human liver microsomes using [3H]cortisone as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by scintillation proximity assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 271.4, ALogP 3.09, HBA 1, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCCc4ccccc43)o2)cc1
InChIKey: URZZLWJHJGCLER-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 333.39, ALogP 4.55, HBA 3, HBD 0, PSA 42.68, QED 0.71
Compound (SMILES): CC1=C(c2ccc(C#N)cc2)C(c2ccc(OC[C@H](C)N3CC[C@@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: BCUGXKIHOIHWDA-JDLBOKMSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 480.61, ALogP 6.44, HBA 5, HBD 1, PSA 65.72, QED 0.44
Compound (SMILES): Cc1ccc(/C(CS(=O)(=O)c2ccc(C)cc2)=N/Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JHHIOUKERYQHKM-YYDJUVGSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow assay
Measurement: Ki = 343.4 nM (pChEMBL 6.460000038146973)
Descriptors: MW 457.58, ALogP 3.24, HBA 6, HBD 2, PSA 118.69, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: RZIZSAPSZUWBTF-LNXDILHZSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 918.98, ALogP -2.25, HBA 14, HBD 12, PSA 371.08, QED 0.04
Compound (SMILES): CC(C)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(=O)NC1COC1
InChIKey: BSUOVTIVRRCZFN-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 540.62, ALogP 3.22, HBA 7, HBD 3, PSA 126.32, QED 0.28
Compound (SMILES): CCCCCCCC1Cc2cc(O)c(C(=O)O)c(O)c2C(C)O1
InChIKey: ZGNIXHQDTHZTEH-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of acid sphingomyelinase in human HuH7 cell lysate using NBD-sphingomyelin as substrate after 30 mins by TLC based fluorescence assay
Measurement: IC50 = 68700 nM (pChEMBL 4.159999847412109)
Descriptors: MW 322.4, ALogP 4.16, HBA 4, HBD 3, PSA 86.99, QED 0.66
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)OC(CC1CCC1)C(=O)N2
InChIKey: WDFVGCHWUYIIGE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 312.37, ALogP 3.85, HBA 4, HBD 1, PSA 64.36, QED 0.93
Compound (SMILES): CC(C)n1ncnc1-c1cn2c(n1)-c1cc([S@+]([O-])C3CCN(C(C)(C)C)CC3)ccc1OCC2
InChIKey: HUAOHTKULCUTBL-UUWRZZSWSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Binding affinity to PI3Kdelta (unknown origin)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.65, ALogP 4.15, HBA 8, HBD 0, PSA 84.06, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(-n2ncc3c2-c2cnc(-c4ccccc4)nc2CC3)cc1
InChIKey: LRDIQEWKBOSAJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic CA1 preincubated for 15 mins by phenol red dye-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 403.47, ALogP 2.74, HBA 6, HBD 1, PSA 103.76, QED 0.57
Compound (SMILES): COc1ccc(N2CCN(C(=O)ON3C(=O)C4CN(Cc5ccc(Br)cc5)CCN4C3=O)CC2)cc1
InChIKey: ATMVXQFEGNGWOA-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of rhodamine-tagged FP probe binding to recombinant human C-terminal FLAG-tagged NOTUM expressed in HEK293T cells pretreated for 30 mins followed by rhodamine-tagged FP probe addition and measured after 30 mins by SDS-PAGE fluorescence analysis
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 558.43, ALogP 2.78, HBA 7, HBD 0, PSA 85.87, QED 0.52
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)Nc2ccc(CCNc3ncnc4oc(-c5ccccc5)c(Cl)c34)cc2)cc1
InChIKey: DZLVIIVTIVFGQO-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of GST-tagged human recombinant Aurora A kinase domain (123 to 401 residues) expressed in Sf9 cells after 120 mins by kinase-glo luminescence assay
Measurement: IC50 = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 569.11, ALogP 7.68, HBA 6, HBD 3, PSA 95.32, QED 0.15
Compound (SMILES): CN1CCC2(CC1)C(=O)N(Cc1nc3cc(Br)ccc3n1CCCCO)c1ccccc12
InChIKey: QXJNTHPVBPRKSR-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV long strain fusion protein infected in Hep2 cells assessed as reduction in virus-induced cytopathic effect after 5 days by CCK8 assay
Measurement: EC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 497.44, ALogP 4.08, HBA 5, HBD 1, PSA 61.6, QED 0.52
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)NCCCCCC(=O)NO
InChIKey: KVFSTCKKMSWEHH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 639.62, ALogP 8.01, HBA 5, HBD 3, PSA 103.26, QED 0.11
Compound (SMILES): Cc1nn(Cc2ccccc2Cl)c(C)c1CN(C)CC(O)CCOc1ccc(F)cc1
InChIKey: JZOBOJVGFIIVSE-UHFFFAOYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in HEK blue cells coexpressing MD-2/CD14 assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production after 24 hrs
Measurement: IC50 = 55390 nM (pChEMBL 4.260000228881836)
Descriptors: MW 445.97, ALogP 4.6, HBA 5, HBD 1, PSA 50.52, QED 0.5
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)O[C@@H](CC1CC1)C(=O)N2
InChIKey: CMSYOXFBNZPEJB-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His6-tagged human BRD4 bromodomain-1 (N44 to E168 residues) expressed in Escherichia coli BL21(DE3) using biotinylated-H4KAc4 as substrate by AlphaScreen assay
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 298.34, ALogP 3.46, HBA 4, HBD 1, PSA 64.36, QED 0.94
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2c1ccc2cnccc2c1
InChIKey: ADODHVVCFHLOHD-RWPYVKSISA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 401.59, ALogP 6.64, HBA 2, HBD 1, PSA 33.12, QED 0.54
Compound (SMILES): COc1ccc(/C=C2/S/C(=N/c3ccccc3)N(Cc3ccncc3)C2=O)cc1OC
InChIKey: OYWFFDYRMGFCPA-UMUYUUQJSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 using 4-NPA as substrate after 3 mins by spectrophotometric analysis
Measurement: IC50 = 20920 nM (pChEMBL 4.679999828338623)
Descriptors: MW 431.52, ALogP 4.9, HBA 6, HBD 0, PSA 64.02, QED 0.52
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)c2ccncc2)cc1C#N
InChIKey: NTOBBVRJNNNFIW-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition by UV spectrophotometric method
Measurement: IC50 = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 351.45, ALogP 4.94, HBA 4, HBD 1, PSA 75.01, QED 0.61
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1C1C(=O)NCCCCCCCCCCCCCC(=O)N1Cc1ccc(Cl)c(Cl)c1
InChIKey: JCNBUVDDIVNEGA-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from recombinant human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL after 15 mins by fluorescence polarization assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 635.03, ALogP 8.71, HBA 3, HBD 3, PSA 102.5, QED 0.27
Compound (SMILES): COc1ccc(NC(=O)CNC(=O)c2cc(C(C)C)c(OC)cc2O)cc1Nc1ncc(Cl)c(Nc2ccccc2S(=O)(=O)C(C)C)n1
InChIKey: MPNJBPRTHINBOF-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant ALK (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 697.21, ALogP 6.01, HBA 11, HBD 5, PSA 180.87, QED 0.11
Compound (SMILES): CCc1ccc2ccc(F)cc2c1CNC(=O)c1c(OC)cc(O)c2c1OC1=CC(O)=C(C(C)=O)C(=O)[C@]12C
InChIKey: BOMGJYPXXOXOEC-SSEXGKCCSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 531.54, ALogP 4.7, HBA 7, HBD 3, PSA 122.16, QED 0.39
Compound (SMILES): Cc1cc(C)n2nc(-c3ccn4nc(-c5ccccc5)nc4c3)nc2n1
InChIKey: SDCGTFCHDYXDDS-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 341.38, ALogP 3.12, HBA 7, HBD 0, PSA 73.27, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)NCc2ccc3c(c2)CN(C2CCC(=O)NC2=O)C3=O)cc1Cl
InChIKey: DOEVCIHTTTYVCC-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of ePL tagged Aiolos degradation in human DF15 cells incubated for 4 hrs by luminescence based assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.89, ALogP 2.73, HBA 4, HBD 3, PSA 107.61, QED 0.64
Compound (SMILES): O=C1Cc2cc(-c3ccccc3)ccc2C(=O)N1O
InChIKey: MVZGKFIARDZTBZ-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 253.26, ALogP 2.27, HBA 3, HBD 1, PSA 57.61, QED 0.63
Compound (SMILES): OC(Cn1ccnc1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: VNKNOAKTUHCKLJ-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of HO-1 in Sprague-Dawley albino rat spleen microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 = 26900 nM (pChEMBL 4.570000171661377)
Descriptors: MW 298.77, ALogP 3.94, HBA 3, HBD 1, PSA 38.05, QED 0.79
Compound (SMILES): COc1cc([C@@H](O)[C@@H](CCCc2ccsc2)Cn2ccc(CC(=O)O)c2)cc(OC)c1C
InChIKey: PWTZKBIOFQRZGW-CPJSRVTESA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at recombinant human LPA1 expressed in CHO cells assessed as reduction in LPA-induced intracellular calcium level pretreated followed by LPA addition by Fura-2-AM dye based fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.59, ALogP 4.88, HBA 6, HBD 2, PSA 80.92, QED 0.41
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NS(=O)(=O)c5cccc(F)c5)c4)s3)ccc2C1=O
InChIKey: VLJJCDRATPHAIH-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 479.56, ALogP 5, HBA 5, HBD 1, PSA 79.37, QED 0.44
Compound (SMILES): CC(C)=C/C=C\[C@H](C)[C@H]1CC[C@]2(C)C[C@@H]3C(C)=CC(=O)[C@H]3/C(CO)=C\C[C@@H]12
InChIKey: GUXDHNIKRQCWIE-ZDZUEPJSSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis H37Ra PTPB expressed in Escherichia coli BL21 (DE3) using p-nitrophenyl phosphate as substrate preincubated for 10 mins followed by substrate addition and measured for 5 mins by spectrophotometric analysis
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 368.56, ALogP 5.65, HBA 2, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): CC1(c2ccc(Br)cc2)NC(=O)N(CC(O)CN2CCN(c3ccccc3C#N)CC2)C1=O.Cl
InChIKey: HIYLYIWKFMVSIA-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18090
Assay: Displacement of [3H]-CGP-12177 from beta1-adrenergic receptor in rat brain cortex after 1 hr by Microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 512.41, ALogP 2.27, HBA 6, HBD 2, PSA 99.91, QED 0.58
Compound (SMILES): COc1ccc2c(c1)CCC(CC1C=CN(Cc3cccc(C)c3)C=C1C(C)=O)C2=O
InChIKey: NIOXAGMXVCHNDQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 5.26, HBA 4, HBD 0, PSA 46.61, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCC(=O)O)C(N)=O
InChIKey: NWLMJPMZRXEOBB-DNMUGYPRSA-N
Target: Hyaluronan mediated motility receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O75330
Assay: Inhibition of C-terminal His-tagged 7 kDa RHAMM (unknown origin) binding to HA after 240 secs by SPR method
Measurement: Kd = 201.8 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1382.31
Compound (SMILES): CC(C)CCN(CCCCCCC(=O)NO)c1ncc(C(=O)NCCCn2ccnc2)s1
InChIKey: RBVSKBDEAXWXGR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate incubated for 5 mins followed by substrate addition measured after 15 mins by fluorometric method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 464.64, ALogP 3.47, HBA 8, HBD 3, PSA 112.38, QED 0.2
Compound (SMILES): O=C(c1cc(Cc2ccc(Cl)cc2)c(O)cc1O)N1Cc2ccccc2C1
InChIKey: XVOFOGASNRBTAV-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-GDA from recombinant canine Grp94 expressed in baculovirus infected Sf21 insect cells after 24 hrs by fluorescence polarization assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 379.84, ALogP 4.5, HBA 3, HBD 2, PSA 60.77, QED 0.7
Compound (SMILES): O=[N+]([O-])c1ccc2nc(-c3ccccc3)nc(Nc3cccc(O)c3)c2c1
InChIKey: YDZKVKORABWZAI-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of c-terminal GFP-tagged human ABCG2 expressed in MDCK2 cells preincubated for 30 mins before Hoechst 33342 addition by Hoechst 33342 accumulation assay
Measurement: IC50 = 65.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 358.36, ALogP 4.65, HBA 6, HBD 2, PSA 101.18, QED 0.41
Compound (SMILES): Cc1ccc2nc(N3CCCc4ccc(F)cc4C3)cc(NC(C)CN)c2c1
InChIKey: JEQZHMDGQGUAGE-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.5, ALogP 4.39, HBA 4, HBD 2, PSA 54.18, QED 0.71
Compound (SMILES): CCSc1c(CO)cnc2ccc(OCc3ccccc3)cc12
InChIKey: BIDHHFFSZQSXHG-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8ILW6
Assay: Inhibition of Plasmodium falciparum NMT preincubated for 10 to 20 mins followed by Hs pp60src (2 to 16 residues) substrate addition measured after 60 mins by CPM-based fluorescence assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 325.43, ALogP 4.42, HBA 4, HBD 1, PSA 42.35, QED 0.68
Compound (SMILES): CC(C)c1ccc(-c2ccc(N[C@H]3CC[C@H](O)CC3)c(C(N)=O)c2)cc1
InChIKey: JMGDXIHGWTVBMX-WGSAOQKQSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Binding affinity to human His-tagged HSP90alpha N-terminal domain (1 to 236 residues) expressed in Escherichia coli BL21star (DE3) by biolayer interferometry
Measurement: Kd = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 352.48, ALogP 4.29, HBA 3, HBD 3, PSA 75.35, QED 0.75
Compound (SMILES): O=C(O)c1nc2ccccc2nc1Nc1cccc(N2CCOCC2)c1
InChIKey: HDXVVXPARDDJNW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human Pim1 expressed in bacterial expression system using histone H1 as substrate after 30 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 350.38, ALogP 2.91, HBA 6, HBD 2, PSA 87.58, QED 0.75
Compound (SMILES): CN1Cc2cc(-c3ccc(-c4cncc(NC(=O)c5ccc(F)cc5F)c4)s3)ccc2C1=O
InChIKey: RTLVORZVTMXWHH-UHFFFAOYSA-N
Target: Perforin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14222
Assay: Inhibition of perforin (unknown origin)-mediated 51Cr-labelled human Jurkat cell lysis preincubated with protein for 30 mins followed by cell addition measured after 4 hrs by gamma counting method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.49, ALogP 5.59, HBA 4, HBD 1, PSA 62.3, QED 0.43
Compound (SMILES): COc1cc(-c2cnc3c(N4CC5CCC(C4)O5)snc3c2)ccc1N
InChIKey: DLXISWMEXCHAGG-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 368.46, ALogP 3.32, HBA 7, HBD 1, PSA 73.5, QED 0.72
Compound (SMILES): c1ccc(-c2ccc3cn[nH]c3c2)cc1
InChIKey: OPJICVPEFWXDDJ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 194.24, ALogP 3.23, HBA 1, HBD 1, PSA 28.68, QED 0.63
Compound (SMILES): Cn1cc(/C=C2\CC(CO)(COC(=O)/C=C/c3ccccn3)OC2=O)c2ccccc21
InChIKey: ZTBABZCVXJJTCN-BLDRAUNHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 2308 nM (pChEMBL 5.639999866485596)
Descriptors: MW 418.45, ALogP 2.89, HBA 7, HBD 1, PSA 90.65, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cccc(-c2nc(Nc3cc(C4CC4)[nH]n3)c3cc(Cl)ccc3n2)c1
InChIKey: SRLXDMXPMLHYFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PknA (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WI83
Assay: Inhibition of Mycobacterium tuberculosis PknA (M1 to A296 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells using [T-33P]ATP as substrate after 120 mins in presence of GarA by liquid scintillation method
Measurement: Ki < 8 nM (pChEMBL 8.097000122070312)
Descriptors: MW 440.92, ALogP 3.94, HBA 6, HBD 3, PSA 126.65, QED 0.43
Compound (SMILES): Cc1cc(Cl)cc(CNC(=O)Nc2ccc3c(c2)B(O)OC3)c1
InChIKey: ZQVWAERNZDQQOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 330.58
Compound (SMILES): CCc1ccc2cc(CCn3ncc4nc(-n5cc(C(=O)O)cn5)nc(O)c43)ccc2c1
InChIKey: PIKQIBDIDXDIHR-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of PHD3 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 428.45, ALogP 3.37, HBA 8, HBD 2, PSA 118.95, QED 0.43
Compound (SMILES): COc1ccccc1N1CCN(CC(O)CN2C(=O)NC(C)(c3ccc(Br)cc3)C2=O)CC1.Cl
InChIKey: QNSVOLGUFQMXHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by Microbeta scintillation counting method
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 517.42, ALogP 2.41, HBA 6, HBD 2, PSA 85.35, QED 0.55
Compound (SMILES): COC(=O)c1ccc(/C(Cl)=C/[C@@H]2C=C(C)C[C@H]3C[C@H](CC(=O)Nc4cccnc4)C=C[C@]32C(=O)OC)cc1
InChIKey: NIVGGBOPDNULRL-HFDDYEDNSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FITC-AhxBak-OH binding to human 45-84/C37 Bcl-xL after 2 hrs by fluorescent polarization assay
Measurement: Ki > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 535.04, ALogP 5.79, HBA 6, HBD 1, PSA 94.59, QED 0.36
Compound (SMILES): O=C(O)C1CCCN(CCC#Cc2ccccc2-c2ccccc2)C1
InChIKey: RJCQFLGQMIHJSL-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.43, ALogP 3.89, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DRMCRYSYJGXXTH-LEBNSUCRSA-N
Target: Trypsin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35030
Assay: Competitive inhibition of recombinant human mesotrypsin using Z-GPR-MCA as substrate measured every 30 secs for 10 mins
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1625.9
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ccccn2)CC1
InChIKey: DMKZDPOSQCHHJM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 461.47, ALogP 3.15, HBA 5, HBD 1, PSA 82.19, QED 0.51
Compound (SMILES): CC(C)c1cccc(C(=O)NCCCNC(C)(C)C)c1
InChIKey: CNTJLQUUYDXEFL-UHFFFAOYSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of 53BP1 methyllysine binding domain (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.42, ALogP 3.32, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)NN4C(=O)CSC4c4ccc(C(F)(F)F)cc4)cc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: GEVNMWKBSSNBAH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly (Glu,Tyr) 4:1 as substrate after 1 hr by ELISA
Measurement: IC50 = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 697.74, ALogP 6.47, HBA 9, HBD 2, PSA 114.49, QED 0.17
Compound (SMILES): COc1ccc(C(O)CCN2CCc3cc(OC)c(OC)cc3C2)c(C)c1
InChIKey: VVENAQLZXHGALL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.48, ALogP 3.5, HBA 5, HBD 1, PSA 51.16, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)CSC(=S)N/N=C/c2ccc(Br)cn2)cc1
InChIKey: VVPSAZJOJQJIOU-DJKKODMXSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of cystathionine gamma-lyase (unknown origin) assessed as reduction in cysteine formation from CPM using L-cystathionine pre-incubated for 15 min followed by L-cystathionine and CPM addition and measured after 7 mins by fluorescence-based primary assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 439.36, ALogP 3.43, HBA 6, HBD 2, PSA 75.61, QED 0.41
Compound (SMILES): COc1ccc(CCN(C)CCCN2Cc3ccccc3CCc3ccccc32)cc1
InChIKey: JMMJWQAOLQYETA-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of mmLDL-stimulated acid sphingomyelinase in human PBMC lysates using 3H-sphingomyelin as substrate preincubated for 30 mins followed by mmLDL stimulation measured after 2 hrs by HPLC method
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 414.59, ALogP 5.37, HBA 3, HBD 0, PSA 15.71, QED 0.49
Compound (SMILES): COc1cc(Nc2cc(OC(C)c3cccc(C(=O)NCc4ccc(C)cc4)c3)ccn2)cc(OC)c1OC
InChIKey: KQHUWBDVXBZPFA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 527.62, ALogP 6.23, HBA 7, HBD 2, PSA 90.94, QED 0.24
Compound (SMILES): COc1cc2nc(N3CCC[C@H](NC(=O)[C@H]4COc5ccccc5O4)C3)nc(N)c2cc1OC
InChIKey: LCYPGGDZOSRDEW-LHSJRXKWSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from human alpha1D adrenoceptor expressed in CHO cell membranes after 30 mins
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 465.51, ALogP 2.15, HBA 9, HBD 2, PSA 121.06, QED 0.58
Compound (SMILES): C#CCN(CC)Cc1cn(-c2cc(NC(=S)NCC)ncn2)cn1
InChIKey: WAUXHXYSNQFRRA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in rat cortex homogenate using acetylthiocholine iodide as substrate after 20 mins by Ellman's method
Measurement: IC50 = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 343.46, ALogP 1.42, HBA 6, HBD 2, PSA 70.9, QED 0.58
Compound (SMILES): O=C(O)Cn1ccc2ccc(-c3cn(-c4ccc(O)c(F)c4)nn3)nc2c1=O
InChIKey: JIHPTULEFOYNCY-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of recombinant human MIF tautomerase activity assessed as decrease in formation of borate complex of enol product using 4-HPP as substrate incubated for 20 mins by fluorescence polarization method
Measurement: Kd = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 381.32, ALogP 1.57, HBA 8, HBD 2, PSA 123.13, QED 0.55
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2C(=O)CC[C@@H]2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: GJWFUGSRILNJBR-BSMSPWIMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 565.67, ALogP 4.15, HBA 7, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): FCC[C@@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: BXYLBPZPCRRRIX-LBHOTPKDSA-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 cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.61, ALogP 5.08, HBA 3, HBD 0, PSA 15.71, QED 0.68
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccnc(C(C)(C)C)c3)cn2)n1
InChIKey: FVDBCOKSIXINOH-LAUBAEHRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate by LC-MS/MS analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 460.58, ALogP 5.39, HBA 7, HBD 1, PSA 93.13, QED 0.53
Compound (SMILES): Cl.c1ccc2c(c1)C[C@@H]1[C@H](NCC3CCNCC3)[C@H]21
InChIKey: FLEYCNGUCRSXDY-CLUYDPBTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant N-terminal His/GST-tagged LSD1 (172 to 852 residues) expressed in baculovirus infected insect cells using biotin-labeled H3K4me2 (1 to 24 residues) as substrate after 1 hr by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 242.37, ALogP 1.91, HBA 2, HBD 2, PSA 24.06, QED 0.85
Compound (SMILES): FC(F)(F)c1ccc(-c2cc(-c3ccsc3)c3ncccc3n2)cc1
InChIKey: VMWQBKSTWRDJRB-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Inhibition of human Top1B expressed in Top1B deficient Saccharomyces cerevisiae EKY3 assessed as decrease in relaxation of supercoiled pSK DNA preincubated for 15 mins followed by DNA addition and measured after 1 to 16 mins by agarose gel electrophoresis
Measurement: IC50 = 82080 nM (pChEMBL 4.090000152587891)
Descriptors: MW 356.37, ALogP 6.04, HBA 3, HBD 0, PSA 25.78, QED 0.44
Compound (SMILES): c1cnc2c(n1)Nc1cc(CN3CCCCCC3)ccc1S2
InChIKey: DKJQQUYIUSCUPQ-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 312.44, ALogP 4.06, HBA 5, HBD 1, PSA 41.05, QED 0.77
Compound (SMILES): COc1cc(C(=O)/C=C/c2ccc(Cl)cc2)ccc1O
InChIKey: REMYTIQITMSNEO-XBXARRHUSA-N
Target: Stromal cell-derived factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48061
Assay: Binding affinity to Texas Red-labelled CXCL12 (unknown origin) assessed as inhibition of CXCL12-Texas Red binding to EGFP-labeled human CXCR4 expressed in HEK293 cell membranes pre-incubated for 1 hr by FRET-based binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 288.73, ALogP 3.95, HBA 3, HBD 1, PSA 46.53, QED 0.68
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC2(CC1)CCN2Cc1c[nH]c2ccc(Cl)cc12
InChIKey: NEJRFSWIYJGXGB-QHCPKHFHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 476.02, ALogP 4.44, HBA 3, HBD 3, PSA 81.15, QED 0.4
Compound (SMILES): COc1cc(-c2cnc3c(N4CCC(F)(F)CC4)snc3c2)ccc1N
InChIKey: WVYMDERCRJEKET-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to DNA-tagged human GAK expressed in Escherichia coli BL21 using immobilised ligand incubated for 1 hr by quantitative PCR
Measurement: Kd = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 376.43, ALogP 4.18, HBA 6, HBD 1, PSA 64.27, QED 0.69
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCCN(Cc2ccccc2)C3)c1
InChIKey: HARWPKOPJYALIX-UHFFFAOYSA-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 membrane by microbeta scintillation counting method
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 343.47, ALogP 5.31, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): Cc1nc(NC(=O)CN)sc1-c1cnc(Cl)c(NS(=O)(=O)c2ccccc2)c1
InChIKey: TXHSRGJSQAXDGN-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:PS as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 437.93, ALogP 2.86, HBA 7, HBD 3, PSA 127.07, QED 0.51
Compound (SMILES): CCOc1ccc2c(c1)c(C(=O)Nc1cc(C(=O)O)cc(-c3ccco3)c1)cn2C(C)=O
InChIKey: ZJHOKOSGEWRJHN-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of biotinylated-H4KAc4 binding to human His6-tagged CBP (R1081 to G1197 residues) expressed in Escherichia coli BL21(DE3) after 2.5 hrs by luminescence-based AlphaScreen assay
Measurement: IC50 = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 432.43, ALogP 4.91, HBA 6, HBD 2, PSA 110.77, QED 0.45
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccc(Cl)cc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: LRYGMRYJDQOKLI-ZEGFWLDJSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 3732.89
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccccc1SCc1cccc2ccccc12)NNc1nc(Cl)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIKey: DMJMCXWHAOIQLL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped-flow CO2 hydration assay
Measurement: Ki = 3341 nM (pChEMBL 5.480000019073486)
Descriptors: MW 670.2, ALogP 3.98, HBA 10, HBD 5, PSA 207.44, QED 0.06
Compound (SMILES): CCCCOc1nc(C)c(-c2ccnc(Nc3ccc(OC)cc3OC)n2)s1
InChIKey: NQKLIESFEAAIAN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of recombinant full length human N-terminal GST-tagged MNK2 expressed in baculovirus expression system using N-terminal TAMRA-labeled eIF4E (202 to 214 residues) as substrate by IMAP TR-FRET assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 400.5, ALogP 4.85, HBA 8, HBD 1, PSA 78.39, QED 0.51
Compound (SMILES): CN(C(=O)c1ccc(F)c(O)c1)c1cccc(-c2cccc(O)c2F)n1
InChIKey: GDEYTTJQURRCKU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BPX1
Assay: Binding affinity to recombinant 17beta-HSD14 (unknown origin) expressed in Escherichia coli BL21 pLysS strain using E2 as substrate in presence of NAD measured continuously for 15 mins by fluorimetric method
Measurement: Ki = 2030 nM (pChEMBL 5.690000057220459)
Descriptors: MW 356.33, ALogP 3.71, HBA 4, HBD 2, PSA 73.66, QED 0.75
Compound (SMILES): Nc1[nH]c(C(=O)c2ccccc2)c(-c2ccc(Cl)cc2Cl)c1C(=O)c1cccc(Br)c1
InChIKey: OEIFBOMMVLNNCM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of recombinant human 15-LOX-1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 514.21, ALogP 6.8, HBA 3, HBD 2, PSA 75.95, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=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](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)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)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: CGLONFHWUYJBDV-ZRFRTWMOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 3485.83
Compound (SMILES): C=C1CC[C@H]2C(C)(C)CCC[C@]2(C)C1C/C=C(/C=O)CC(=O)OCc1cn(Cc2ccccc2-c2ccccc2)nn1
InChIKey: UMODJNYTULVTCJ-HGXJMCTDSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase using p-nitrophenyl butyrate as substrate pretreated for 15 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 10360 nM (pChEMBL 4.989999771118164)
Descriptors: MW 565.76, ALogP 7.74, HBA 6, HBD 0, PSA 74.08, QED 0.11
Compound (SMILES): COc1ccc(-c2cc(OC3CCOCC3)c3nc(N)nc(C)c3c2)cn1
InChIKey: QNGJAIWBAJPHED-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 by Kinase-Glo assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 366.42, ALogP 3.15, HBA 7, HBD 1, PSA 92.38, QED 0.76
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)O)[nH]1
InChIKey: XNWQBUPQWNNJAL-UHFFFAOYSA-N
Target: Polymerase acidic protein (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03433
Assay: Inhibition of Influenza A virus RNA-dependent RNA polymerase PA N-terminal endonuclease using [6-FAM]AATCGCAGGCAGCACTC[TAM] substrate and measured over 45 mins by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 169.14, ALogP 0.09, HBA 3, HBD 3, PSA 90.39, QED 0.56
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2[C@@H](c3ccccc3Cl)SC[C@H]2C(=O)O)cc1
InChIKey: CZNXSBHTSWCDDO-NZQKXSOJSA-N
Target: Free fatty acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15552
Assay: Agonist activity to human FFA2R expressed in HEK293T cells assessed as induction beta-arrestin-2 recruitment after 10 mins by BRET assay
Measurement: EC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.95, ALogP 5.36, HBA 4, HBD 1, PSA 66.84, QED 0.56
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cscn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: CWTLRUBOWAVTBY-UJBWHNJESA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 16370 nM (pChEMBL 4.789999961853027)
Descriptors: MW 941.97, ALogP -2.3, HBA 15, HBD 12, PSA 383.97, QED 0.04
Compound (SMILES): CCN(c1cc2occc2c(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: IBJQZJITWHHCOE-UHFFFAOYSA-N
Target: EZH1/SUZ12/EED/AEBP2/RBBP4 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09028
Assay: Inhibition of human N-terminal His-tagged EZH2/flag-tagged EED/SUZ12/AEBP2/RBAP48 A677G mutant (2 to end residues) expressed in baculovirus infected Sf9 insect cells using histone H3 (1 to 50 residues)-GGK as substrate after 2 hrs in presence of SAM by fluorescence assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 453.54, ALogP 3.68, HBA 6, HBD 2, PSA 96.8, QED 0.57
Compound (SMILES): C[C@H](/C=C/c1cc[n+](C)cc1)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.[I-]
InChIKey: FVRAVRAHUYIUAC-OWROUDABSA-M
Target: Delta(24)-sterol reductase (SINGLE PROTEIN), Homo sapiens
UniProt: Q15392
Assay: Inhibition of DHCR24-mediated cholesterol biosynthesis in human HL60 cells assessed as inhibition of 2-[13C]acetate incorporation into newly synthesized cholesterol after 24 hrs GC/MS analysis
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 420.66, ALogP 6.1, HBA 1, HBD 1, PSA 24.11, QED 0.46
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIKey: ZZJIAOWVSKZQGQ-GFCCVEGCSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 324.82, ALogP 4.62, HBA 4, HBD 0, PSA 33.95, QED 0.65
Compound (SMILES): COc1ccccc1-c1cnc2cc(OC)c(S(=O)(=O)C(C)(C)C)cn12
InChIKey: UHTPHNVGAMLQAX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed by ATP addition measured after 2 hrs by ADP-d2 tracer based fluorescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 374.46, ALogP 3.59, HBA 6, HBD 0, PSA 69.9, QED 0.7
Compound (SMILES): Cc1nn(-c2ccccc2)c2c1c(=O)oc1ccc(N(C)C)cc12
InChIKey: WHFUUVKCJDAAIM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 319.36, ALogP 3.51, HBA 5, HBD 0, PSA 51.27, QED 0.53
Compound (SMILES): COc1ccc(N2CCN(C(=O)ON3C(=O)C4CN(Cc5cccc(Cl)c5)CCN4C3=O)CC2)cc1
InChIKey: LVYCQVJVQSZFPI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of rhodamine-tagged FP probe binding to NOTUM in human SW620 cells conditioned media pretreated for 30 mins followed by rhodamine-tagged FP probe addition and measured after 30 mins by SDS-PAGE fluorescence analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.98, ALogP 2.67, HBA 7, HBD 0, PSA 85.87, QED 0.57
Compound (SMILES): O=C(c1ccc(-c2cccc(F)c2)o1)N1CCCc2ccccc21
InChIKey: PCMHAZZBKQTRPN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U937 cells-derived PDE4B using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 321.35, ALogP 4.68, HBA 2, HBD 0, PSA 33.45, QED 0.69
Compound (SMILES): CCCCN(Cc1ccc(C(=O)NO)cc1)C(=O)Nc1ccc2cn[nH]c2c1
InChIKey: SDIVUCIYBAWAQP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition Assay: HDAC inhibition assays were performed by Reaction Biology Corp. (Malvern, Pa.) using isolated human, recombinant full-length HDAC1 and -6 from a baculovirus expression system in Sf9 cells. An acetylated fluorogenic peptide, RHKKAc, derived from residues 379-382 of p53 was used as substrate. The reaction buffer was made up of 50 mM Tris-HCl pH 8.0, 127 mM NaCl, 2.7 mM KCl, 1 mM MgCl2, 1 mg/mL BSA, and a final concentration of 1% DMSO. Compounds were delivered in DMSO and delivered to enzyme mixture with preincubation of 5-10 min followed by substrate addition and incubation for 2 h at 30° C. Trichostatin A and developer were added to quench the reaction and generate fluorescence, respectively. Dose-response curves were generated starting at 30 μM compound with three-fold serial dilutions to generate a 10-dose plot. IC50 values were then generated from the resulting plots, and the values expressed are the average of duplicate trials±standard deviation.
Measurement: IC50 = 2.54 nM (pChEMBL 8.600000381469727)
Descriptors: MW 381.44, ALogP 3.52, HBA 4, HBD 4, PSA 110.35, QED 0.37
Compound (SMILES): Nc1oncc1-c1ccc(F)cc1
InChIKey: CQLJZWKEWDVHRN-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO2 in human SW48 cells assessed as decrease in conversion of tryptophan to N-formylkynurenine after 30 mins by fluorescence assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 178.17, ALogP 2.06, HBA 3, HBD 1, PSA 52.05, QED 0.73
Compound (SMILES): O=c1[nH]c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2c2cc(F)ccc12
InChIKey: LDKIOTGYOZFLPF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at PR in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity measured after 24 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.23, ALogP 4.13, HBA 2, HBD 2, PSA 53.09, QED 0.49