lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)N2
InChIKey: YOFFBQSXZXWXMF-HGBGRBMMSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Antagonist activity at rat alpha6/alpha3beta4 nAChR nACHR expressed in Xenopus laevis oocytes assessed as inhibition of acetyl choline-induced membrane currents pre-incubated for 5 mins prior to acetyl choline pulse at -70 mV potential by two-electrode voltage clamp assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1539.88
Compound (SMILES): O=C(CNCc1ccccc1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: OHIUTRCFRLCSIV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE pre-incubated for 6 mins before ATCI substrate addition and measured after 12 mins by DTNB reagent dependent UV-Vis spectrophotometry based Ellman's method
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 348.41, ALogP 2.07, HBA 5, HBD 2, PSA 76.02, QED 0.74
Compound (SMILES): O=C(O)c1cccc(CN[C@@H](Cc2ccccc2)C(=O)NO)c1
InChIKey: UJJWXOORPFWWOY-HNNXBMFYSA-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 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 314.34, ALogP 1.59, HBA 4, HBD 4, PSA 98.66, QED 0.46
Compound (SMILES): CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)[C@@H]3CC[C@H](N)C3)C2)c1
InChIKey: HYCHTMCKIYZFGG-RLWNMZDESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 556.15, ALogP 5.26, HBA 5, HBD 3, PSA 104.89, QED 0.37
Compound (SMILES): Oc1cccc(/C=N/c2ccc(OCc3ccccc3)cc2)c1O
InChIKey: IDYWNAZGCWLRCV-FYJGNVAPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by fluorescence-based Amplex Red MAO assay
Measurement: IC50 = 11390 nM (pChEMBL 4.940000057220459)
Descriptors: MW 319.36, ALogP 4.43, HBA 4, HBD 2, PSA 62.05, QED 0.54
Compound (SMILES): COc1cc(/C=C/c2cccc(OS(=O)(=O)C3CC4OC3C(c3ccc(O)cc3)=C4c3ccc(O)cc3)c2)cc(OC)c1
InChIKey: NOWVZWYRQFKXCL-VOTSOKGWSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 251.08 nM (pChEMBL 6.599999904632568)
Descriptors: MW 598.67, ALogP 6.14, HBA 8, HBD 2, PSA 111.52, QED 0.17
Compound (SMILES): Cc1sc(C(=O)NCc2cccc(OC(F)(F)F)c2)c2c1[C@@H]1[C@H](C2)C1(C)C
InChIKey: CKEKSOUQZDEDNJ-HOCLYGCPSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 395.45, ALogP 5.18, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): COc1ccc(Br)cc1/C=C/c1nnc(-c2cccc3c(=O)c4ccccc4c(=O)[nH]c23)o1
InChIKey: MXPOAMZRHGVYIO-FMIVXFBMSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 502.32, ALogP 5.03, HBA 6, HBD 1, PSA 98.08, QED 0.37
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Cl)c4ccncc34)nn2C2CCOCC2)C1
InChIKey: WCBTYHJUDDZYOV-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 410.91, ALogP 4.01, HBA 5, HBD 0, PSA 60.25, QED 0.64
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)Cc2ccc(O)c(O)c2)cc1
InChIKey: KNINRYGFSSXZLA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 376.46, ALogP 3.91, HBA 4, HBD 3, PSA 72.8, QED 0.55
Compound (SMILES): COCCCN1CC2C(CNC(=O)c3cccc4c(Cl)c(C(C)C)nn34)C2C1
InChIKey: KLECHXMLPPZMLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.94, ALogP 3.06, HBA 5, HBD 1, PSA 58.87, QED 0.69
Compound (SMILES): CC1=NN(c2ccccc2)C(=O)/C1=C(\c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1
InChIKey: IOWVOKFODLZEHJ-CYYJNZCTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 5 mins by ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 466.54, ALogP 4.37, HBA 6, HBD 0, PSA 57.61, QED 0.53
Compound (SMILES): CN1CCN(c2cc(CN(C)C3CCCc4cccnc43)ncn2)CC1.Cl
InChIKey: PWXXVJWHJKVJJT-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of 12G5-CXCL12 from CXCR4 in human HPBALL cells after 3 hrs by FACS analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 352.49, ALogP 2.13, HBA 6, HBD 0, PSA 48.39, QED 0.84
Compound (SMILES): COc1cccc2c1nc([C@H](CCCNC(=N)CF)NC(=O)c1cccc3c1C(=O)NC3)n2C
InChIKey: DMTSALXYYYZIBF-INIZCTEOSA-N
Target: Protein-arginine deiminase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2J8
Assay: Binding affinity to human PAD2 expressed in HEK293T cells assessed as protein occupancy preincubated for 15 mins followed by ionomycin addition measured after 1 hr in presence of CaCl2 by RIBFA probe based SDS-PAGE analysis
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 466.52, ALogP 2.61, HBA 6, HBD 4, PSA 121.13, QED 0.22
Compound (SMILES): COc1cccc(-c2nc(C)c(COc3ccc(CC(=O)O)cc3)o2)c1
InChIKey: BTEJSQVRGFHBMU-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Antagonist activity at VP16-fused VDR-LBD (unknown origin) expressed in HEK293T cells assessed as inhibition of ligand-induced GAL4-fused SRC1 coactivator recruitment by two-hybrid luciferase reporter gene assay
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 353.37, ALogP 3.86, HBA 5, HBD 1, PSA 81.79, QED 0.69
Compound (SMILES): O=c1[nH]c2c(Cl)c(Cl)cc(Cl)c2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: NJZHSMRMUVEIMV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 1764 nM (pChEMBL 5.75)
Descriptors: MW 507.62, ALogP 6.03, HBA 3, HBD 1, PSA 41.03, QED 0.44
Compound (SMILES): CCOC(=O)C1=C(C)NC(c2nccs2)=NC1c1ccc(F)cc1Cl
InChIKey: JIQRTJRFRXOOQE-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 379.84, ALogP 3.86, HBA 6, HBD 1, PSA 63.58, QED 0.82
Compound (SMILES): CCOC(=O)[C@@H]1CN(CCn2c(=O)[nH]c3ccccc3c2=O)CC[C@H]1c1ccc(F)cc1
InChIKey: ZYKGPZCLGUYTEM-AZUAARDMSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 439.49, ALogP 2.5, HBA 6, HBD 1, PSA 84.4, QED 0.6
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1/C(=N\O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: ZKFOPNLIHMQTMV-BCYLSZBQSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expressed in Escherichia coli DH5alpha assessed as decrease in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of cytochrome p450 reductase by LC-MS/MS method
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 380.53, ALogP 4.92, HBA 4, HBD 2, PSA 65.71, QED 0.54
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3c(C)[nH]c4ccc(F)cc34)c12
InChIKey: MQEPKTZJLQDGFX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 441.47, ALogP 5.99, HBA 5, HBD 2, PSA 92.62, QED 0.35
Compound (SMILES): CCc1cc(-c2nn(C3CCOCC3)c3c2CN(C(C)=O)CC3)c2cnccc2c1
InChIKey: MUSHSSGZXVTTRI-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of recombinant His-tagged CBP (unknown origin) by TR-FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 404.51, ALogP 3.92, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC(C#N)=C(O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: IJJIJOIKRQUPRJ-QROXQBBHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 493.73, ALogP 7.91, HBA 4, HBD 1, PSA 70.32, QED 0.3
Compound (SMILES): CN(C)CCNC(=O)c1cccc(-c2cnc3ccc(-c4ccccc4)nn23)c1
InChIKey: GXTHVXDGMQUTRR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 385.47, ALogP 3.35, HBA 5, HBD 1, PSA 62.53, QED 0.55
Compound (SMILES): COC(=O)Cc1ccc(OC[C@@H](O)CN2CCN(c3cc(C)ccc3C)CC2)cc1
InChIKey: OANREMIQEOYENB-NRFANRHFSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at alpha1A-adrenoreceptor in Sprague-Dawley rat vas deferens assessed as relaxation of (-)-noradrenaline-induced contractile response
Measurement: Kd = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.53, ALogP 2.58, HBA 6, HBD 1, PSA 62.24, QED 0.67
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CCC3CCCCN3)C2)c1
InChIKey: NFXUINDPWWKXJW-NSAGKLRKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 567.75, ALogP 5.54, HBA 5, HBD 3, PSA 90.9, QED 0.31
Compound (SMILES): CC1CCNC(=O)N1CC(O)Cn1c2ccc(F)cc2c2cc(F)ccc21
InChIKey: XKYMMSSYCNFZDW-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 742 nM (pChEMBL 6.130000114440918)
Descriptors: MW 373.4, ALogP 3.24, HBA 3, HBD 2, PSA 57.5, QED 0.74
Compound (SMILES): Cl.NCCc1ccc(-c2ccccc2Cl)cc1
InChIKey: BTJUWOJMHMXWPU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 231.73, ALogP 3.51, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)N(C)C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GSNXOPMMANYPOJ-SAQCNBIFSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1690.06
Compound (SMILES): Cl.O=C(O)CCN1CCC2(CC1)COc1cc(OCc3c(Cl)cccc3Cl)ccc12
InChIKey: XMQCUWGALGSJMS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.33, ALogP 4.77, HBA 4, HBD 1, PSA 59, QED 0.71
Compound (SMILES): CC(C)(C)c1ccc(C(=O)Nc2cccc(-c3nc(N)nc(Nc4ccc(N5CCOCC5)cc4)n3)c2CO)s1
InChIKey: JJMRXYJZVRKBJV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 559.7, ALogP 4.8, HBA 10, HBD 4, PSA 138.52, QED 0.25
Compound (SMILES): Cl.NCCc1ccc(OCc2cccc(C(F)(F)F)c2)cc1
InChIKey: RXFDNBWKECQRRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.3, ALogP 3.79, HBA 2, HBD 1, PSA 35.25, QED 0.91
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](NC(=O)[C@H](N)CC(=O)O)[C@@H](C)O)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: VJQYYLOOXVIHEQ-XLLZQOCFSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to MDM2 (unknown origin) in assessed as reduction in MDM2 binding to Fl-p53-TAD after 30 mins by fluorescence polarization competition assay
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1943.89
Compound (SMILES): CC(=O)N(C/C=C/P(=O)([O-])O)OCc1ccc(C(C)C)cc1.[Na+]
InChIKey: NHRISTMIIONWFQ-FCVRUTMISA-M
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q8IKG4
Assay: Inhibition of Plasmodium falciparum DXR assessed as reduction in NADPH oxidation in presence of DOXP by UV-visible spectrophotometry
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 327.32, ALogP 2.78, HBA 3, HBD 2, PSA 87.07, QED 0.59
Compound (SMILES): CC(=O)OC[C@]1(C)CCC[C@]2(C)c3cc4occc4cc3C[C@@H](OC(C)=O)[C@@H]12
InChIKey: OHJIJUWZSHISLN-WZYRSQIMSA-N
Target: Zinc finger protein GLI1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08151
Assay: Inhibition of 100 nM SAG-stimulated Gli1 (unknown origin)-mediated transcriptional activity expressed in mouse Shh Light2 cells after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 384.47, ALogP 4.55, HBA 5, HBD 0, PSA 65.74, QED 0.73
Compound (SMILES): CCOC(=O)C1=C(C)NC(=O)NC1c1cc(/C=N/NC(=O)Nc2cccc(OC)c2)c(O)c(C(C)(C)C)c1
InChIKey: PFRVCGZEAFYVOV-CCVNUDIWSA-N
Target: DNA ligase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18858
Assay: Inhibition of human DNA ligase 1 expressed in Escherichia coli BL21(DE3)RP cells assessed as reduction in nick sealing activity using fluorescently labelled ds nicked DNA as substrate after 30 mins by urea gel based imaging method
Measurement: IC50 = 12450 nM (pChEMBL 4.909999847412109)
Descriptors: MW 523.59, ALogP 4.04, HBA 7, HBD 5, PSA 150.38, QED 0.21
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@H](c2ccccc2O)OC1=O
InChIKey: GQRGTIMUCZUFJO-NXZBIGBUSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomal HMG-CoA reductase by colorimetric method
Measurement: IC50 = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 326.44, ALogP 5.39, HBA 3, HBD 1, PSA 46.53, QED 0.54
Compound (SMILES): CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@@H]4O[C@H](COC(=O)CC(=O)O)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C
InChIKey: UOFHLCPZXZURFL-GPDZXBECSA-N
Target: AMPK alpha2/beta1/gamma1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P54619
Assay: Activation of recombinant AMPKalpha2beta1gamma1 (unknown origin) expressed in Escherichia coli BL21 in presence of CaMKKbeta (unknown origin) incubated for 45 mins in presence of substrate-1 peptide and ATP by HTRF assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1165.33
Compound (SMILES): Cc1cc(-n2cc3c(n2)CN(C(=O)c2cc(C#N)ccc2O[C@@H](C)C(F)(F)F)C3)ccn1
InChIKey: FEFVMUCXYVUBPN-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at 10 nM to 10 uM at holding potential of -80 mV measured after 5 mins by QPatch automated patch clamp electrophysiology method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.41, ALogP 3.93, HBA 6, HBD 0, PSA 84.04, QED 0.61
Compound (SMILES): C=CCOc1ccc(-c2c(C#N)c(N)nc(SCc3ccn[nH]3)c2C#N)cc1
InChIKey: PXRYZGQNULUFJD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 388.46, ALogP 3.65, HBA 7, HBD 2, PSA 124.4, QED 0.47
Compound (SMILES): O=C(CN(Cc1cccc(C(=O)O)c1)Cc1ccc2c(c1)OCO2)NO
InChIKey: KXEKYVROYPRQEX-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 = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 358.35, ALogP 1.62, HBA 6, HBD 3, PSA 108.33, QED 0.51
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3OCCCNC3CC3)ccc21
InChIKey: OGLIECHDQHKIDU-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARgamma (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 497.68, ALogP 7.59, HBA 3, HBD 2, PSA 58.56, QED 0.3
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc3c(C)cc(=O)oc3c2C(C)=O)CC1
InChIKey: PVKXATYHELRQLZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 450.54, ALogP 3.9, HBA 7, HBD 0, PSA 72.22, QED 0.29
Compound (SMILES): COc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(S(N)(=O)=O)c3)NC1=O)C(=O)N2
InChIKey: CIKCPALEUQTPMO-PFONDFGASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cytosolic carbonic anhydrase 1 by stopped-flow CO2 hydrase assay
Measurement: Ki = 3424.4 nM (pChEMBL 5.460000038146973)
Descriptors: MW 430.47, ALogP 1.56, HBA 7, HBD 3, PSA 139.95, QED 0.63
Compound (SMILES): Cn1cc(-c2cc(S(C)(=O)=O)ccc2NCC2CC2)c2cc[nH]c(=O)c21
InChIKey: HDWQJMGEVDTGEP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.46, ALogP 2.76, HBA 5, HBD 2, PSA 83.96, QED 0.72
Compound (SMILES): CCCCOc1ccc(-c2nn(-c3ccccc3)cc2C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: MQXVFIJEVJMXCM-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human mPGES1 expressed in 293 cell microsomes preincubated for 15 mins followed by PGH2 substrate addition measured after 3 secs by enzyme immunoassay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 430.46, ALogP 3.47, HBA 6, HBD 2, PSA 102.32, QED 0.34
Compound (SMILES): COc1cc(C(=O)c2ccc3c(ccn3Cc3ccc(/C=C/C(=O)NO)cc3)c2)cc(OC)c1OC
InChIKey: GSXIELWDZLKJPS-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc peptide as substrate
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 486.52, ALogP 4.47, HBA 7, HBD 2, PSA 99.02, QED 0.16
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)NCc3ccc(S(=O)(=O)CC)cc3)ccc21
InChIKey: FXVRZONRHPFVHD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 435.55, ALogP 4.93, HBA 4, HBD 2, PSA 80.2, QED 0.45
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)nc1
InChIKey: QOZNLQYCJTZOLT-RUZDIDTESA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay1
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 526, ALogP 4.9, HBA 5, HBD 2, PSA 104.29, QED 0.37
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1Cc1cc(Cl)ccc1Cl)c1ccccc1OCC1CC1
InChIKey: VACNFKXKXUJPNR-NRFANRHFSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.38, ALogP 5.41, HBA 3, HBD 0, PSA 32.78, QED 0.59
Compound (SMILES): CCCC[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCC)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)CNC(=O)C1(C)CCCC=CCCC[C@@](C)(NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(C)=O)[C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](C(C)C)C(=O)N1)[C@@H](C)CC)C(N)=O
InChIKey: UBRBQRGVALEHCB-IDWBYVFWSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Leishmania infantum
UniProt: A4HSF7
Assay: Inhibition of recombinant Leishmania infantum trypanothione reductase using T[S]2 as substrate preincubated for 5 mins followed by substrate and NADPH addition measured for 1 hr
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 1543.96
Compound (SMILES): Cn1cc2c3c(c[nH]c3c1=O)CN(CC1CC1)c1ccccc1-2
InChIKey: AWDKFHNGANNYLK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 in human H1299 cells stably expressing E2 and HPV16-LCR luciferase reporter incubated for 24 hrs by Bright-Glo luciferase reporter gene assay based BRD4 engagement assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 305.38, ALogP 3.26, HBA 3, HBD 1, PSA 41.03, QED 0.79
Compound (SMILES): O=C(NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)c1cccc(OCc2cc(Cl)c(CN3CSC[C@H]3C(=O)N3CCN(C4CC4)c4ccccc43)cc2Cl)c1
InChIKey: BTOAALODSZMFQE-VHFAWWBMSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 761.73, ALogP 2.63, HBA 11, HBD 6, PSA 166.27, QED 0.14
Compound (SMILES): CNC(=O)c1ccnc(OCCCCN2CCN(c3nsc4cc(F)ccc34)CC2)c1
InChIKey: IPVLSOVWVUCPMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonistic activity at human 5-HT1A receptor measured after 60 mins by Ultra Lance cAMP assay
Measurement: EC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 443.55, ALogP 3.17, HBA 7, HBD 1, PSA 70.59, QED 0.54
Compound (SMILES): O=C(O)CCC(=O)N(C1CC1)[C@H]1c2ccccc2N(C(=O)c2cccc(OC(F)(F)F)c2)[C@H]2CC[C@H]21
InChIKey: IMGYHBFOPYFDNC-IZIIKQMZSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 502.49, ALogP 4.92, HBA 4, HBD 1, PSA 87.15, QED 0.58
Compound (SMILES): CC(NC[C@@H]1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)C1)c1ccccc1
InChIKey: UNPAATNKWLYEKL-ANYOKISRSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of SDF-1 binding to CXCR4 (unknown origin)
Measurement: IC50 > 7 nM (pChEMBL 8.154999732971191)
Descriptors: MW 414.56, ALogP 3.96, HBA 5, HBD 2, PSA 61.77, QED 0.46
Compound (SMILES): CC(=O)c1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(C(=O)C(C)C)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: UQWKQQRBMYBEPJ-URAOTHONSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 573.74, ALogP 5.19, HBA 5, HBD 3, PSA 114.61, QED 0.29
Compound (SMILES): CC(=O)c1ccc(CN(C)C)cc1NC(=O)[C@H](NC(=O)N1CCC(C(=O)C2CCC2)CC1)[C@@H](C)c1c[nH]c2ccccc12
InChIKey: DHPVJPNRTKPCDP-JCOAXYOVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR2 expressed in CHO dhfr cell membranes after 60 mins by TopCount scintillation counting method
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 585.75, ALogP 5.33, HBA 5, HBD 3, PSA 114.61, QED 0.28
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)c2nnc(Cc3ccccc3)s2)cc1
InChIKey: NTFXTDMDBGXZNW-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 367.43, ALogP 3.4, HBA 5, HBD 2, PSA 92.18, QED 0.67
Compound (SMILES): OCCNc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)c2ncn(-c3cccc(F)c3)c2n1
InChIKey: JPMPGVCYIOLBPR-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 454.42, ALogP 3.13, HBA 8, HBD 4, PSA 116.57, QED 0.3
Compound (SMILES): Cc1cc(C)n2c1C=C1C=CC(CCCCC(=O)NCCOCCOCCC(=O)N3CCC(CCNCc4cc(-c5cc(-c6cccc(C(F)(F)F)c6)ccc5Oc5ccc(S(=O)(=O)Nc6ncns6)cc5C#N)ccn4)CC3)=[N+]1[B-]2(F)F
InChIKey: ZWKMPSKGBAOTJS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by patch clamp electrophysiology method
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 1181.13
Compound (SMILES): O=C(NCCCc1ccc(Cl)c(Cl)c1)C1=C(O)C(=O)N(CCCN2CCCC2=O)C1
InChIKey: IICLWSIXDCLQED-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human HT1080 cells using HDL as substrate pretreated for 10 mins followed by substrate addition and measured after 30 mins by LC/MS/MS analysis
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 454.35, ALogP 2.71, HBA 4, HBD 2, PSA 89.95, QED 0.56
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3cccc(Cl)c32)c1
InChIKey: IRVDKIKHTHSTBO-DLLPINGYSA-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 after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 626.01, ALogP 5.17, HBA 5, HBD 1, PSA 106.4, QED 0.38
Compound (SMILES): CC(C)c1ccc(OCC(=O)NNC(=S)NC(=O)/C=C/c2ccco2)cc1
InChIKey: GIUBHGAQRMEYFP-MDZDMXLPSA-N
Target: Ribonuclease P protein component (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0H5
Assay: Inhibition of Staphylococcus aureus RnpA-mediated mRNA degradation after 15 to 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 387.46, ALogP 2.52, HBA 5, HBD 3, PSA 92.6, QED 0.4
Compound (SMILES): COC(=O)C1=C[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)OC)CC[C@@]4(C)[C@]3(C)CC[C@H]2C(C)(C)C1=O
InChIKey: QFOZNLVIELMDMK-FPFQSWSYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFN-gamma stimulated STAT3 (unknown origin) expressed in human HeLa cells after 6 hrs by luciferase reporter gene assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 524.74, ALogP 6.85, HBA 5, HBD 0, PSA 69.67, QED 0.22
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OCc3cccc(OCOC)c3)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: ZGRPAXHZAVPNMS-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Partial allosteric inhibition of human thrombin using spectrozyme TH as substrate pretreated for 10 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 714.7, ALogP 6.17, HBA 14, HBD 1, PSA 188.63, QED 0.07
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1
InChIKey: AITYTJFCJFZHNA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 543.65, ALogP 4.41, HBA 10, HBD 2, PSA 94.57, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2c(c1)C(O)CN(CCCCc1ccccc1)CC2
InChIKey: MXIVSGODGUSXCI-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 cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 340.42, ALogP 3.51, HBA 4, HBD 1, PSA 66.61, QED 0.5
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCCOCCNC(=O)C[C@@H]2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)-n3c(C)nnc32)C(C)(C)C)cc1
InChIKey: PQOGZKGXGLHDGS-QQRWPDCKSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to N-terminal His6-tagged VHL (54 to 213 residues) (unknown origin) expressed in Escherichia coli assessed as displacement of HIF-1alpha by binary binding competitive fluorescence polarization assay
Measurement: Kd = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 986.66, ALogP 6.53, HBA 14, HBD 4, PSA 202.26, QED 0.07
Compound (SMILES): Cn1cc(-c2ccc(CC(O)c3ccc(-n4cncn4)cc3)c([N+](=O)[O-])c2)cn1
InChIKey: VKAISUQVURBGLZ-UHFFFAOYSA-N
Target: VP1 capsid protein (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q7T664
Assay: Inhibition of Rhinovirus B14 capsid infected in human HeLa Rh cells assessed as reduction in virus-induced cytopathic effect after 3 days by MTS assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 390.4, ALogP 2.85, HBA 8, HBD 1, PSA 111.9, QED 0.4
Compound (SMILES): CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCOCC5)nc(Nc5ccc(F)cc5F)nc4cn3)nc2)CC1
InChIKey: WNRURWHZHWLOSN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 561.64, ALogP 4.55, HBA 10, HBD 2, PSA 94.57, QED 0.33
Compound (SMILES): N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2cncc(F)c2)[C@@]2(C(=O)NC3CC(F)(F)C3)CCc3ccccc32)c1
InChIKey: IJJCGASGUHTUPL-NGQVCNFZSA-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 after 60 mins by resazurin dye based fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 574.56, ALogP 3.77, HBA 6, HBD 1, PSA 119.29, QED 0.48
Compound (SMILES): CCCOCC1=C(C(=O)OCC)C(c2ccc(F)cc2Cl)N=C(c2nccs2)N1
InChIKey: PBRYCBUQBVUOGH-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 437.92, ALogP 4.27, HBA 7, HBD 1, PSA 72.81, QED 0.49
Compound (SMILES): COC(=O)c1cccc(-c2ccc(/C=C3/SC(=S)N(CCC(=O)O)C3=O)o2)c1
InChIKey: RSQWSKQYBCADGN-XNTDXEJSSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 417.46, ALogP 3.41, HBA 7, HBD 1, PSA 97.05, QED 0.43
Compound (SMILES): O=C(CCc1cccnc1)Nc1ccc(CN2C(=O)c3ccccc3C2=O)cc1
InChIKey: JAQNNBSRSOVLAE-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of full length recombinant C-terminal His8-tagged human NAMPT using 15N-CONH2Nicotinamide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins by mass spectrometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 385.42, ALogP 3.45, HBA 4, HBD 1, PSA 79.37, QED 0.66
Compound (SMILES): N#Cc1c(N)nc(SCc2ncn[nH]2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: QRCPSGPTOXDURB-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 403.47, ALogP 3.27, HBA 8, HBD 2, PSA 137.29, QED 0.57
Compound (SMILES): N#Cc1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1
InChIKey: RBVSEZUQVQTLLT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cell membranes assessed as stimulation of [35S]GTPgammaS binding incubated for 1 hr by scintillation counting method
Measurement: EC50 = 3424 nM (pChEMBL 5.460000038146973)
Descriptors: MW 332.41, ALogP 3.04, HBA 4, HBD 1, PSA 64.82, QED 0.8
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1SCC(=O)NCCCN1C(=O)c2cccc3cccc(c23)C1=O
InChIKey: AVHVOXOCCOUXQA-JWMUORBZSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA expressed in Escherichia coli BL21(DE3) using varying levels of 4-MU-GlcNAc as substrate measured after 30 mins by fluorescence assay
Measurement: Ki = 3460 nM (pChEMBL 5.460000038146973)
Descriptors: MW 531.59, ALogP -0.38, HBA 9, HBD 5, PSA 165.5, QED 0.21
Compound (SMILES): COc1cc(NC(=S)NCCCn2cncc2C)ccc1OCCN1CCN(c2ncccn2)CC1
InChIKey: BKAOJZOITZNSIV-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human glutaminyl cyclase using Gln-AMC as substrate by pGAPase coupled fluorescence assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 510.67, ALogP 2.57, HBA 9, HBD 2, PSA 92.6, QED 0.3
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4ccnc(NC)c4)cc3)cc2C(F)(F)F)CC1
InChIKey: KCTXBPQNNNVZHG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of human RET using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 1 hr by HTRF assay
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 512.58, ALogP 5.59, HBA 5, HBD 3, PSA 72.53, QED 0.39
Compound (SMILES): O=C(O)CCc1ccc(NC(=O)c2nnc(COc3ccc4c(c3)CCC4)s2)cc1
InChIKey: WDABPWIOAQKGNE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40/FFA1 expressed in CHO cells assessed as increase in calcium flux at 1 uM by Fluo-8 AM dye based FLIPR method
Measurement: EC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 423.49, ALogP 3.88, HBA 6, HBD 2, PSA 101.41, QED 0.57
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)CCCN3S(C)(=O)=O
InChIKey: PYGWCQMTRPAMGJ-CYBMUJFWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.5, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): C#CCCC(=O)N[C@H]1CSCc2cccc(c2)CSCCNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: VKVJHLGZSYEFJD-VLOLPVCOSA-N
Target: EH domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4M9
Assay: Inhibition of fluorescence-labelled cNPF1 probe binding to GST-fused EHD1 EH domain (unknown origin) expressed in Escherichia coli BL21 cells pretreated for 30 mins followed by fluorescence-labelled cNPF1 probe addition measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 68800 nM (pChEMBL 4.159999847412109)
Descriptors: MW 1142.32
Compound (SMILES): CO[C@H]1C[C@@H](C(=O)N2CCN(C3CC3)c3ccccc32)N(Cc2cc(Cl)ccc2Cl)C1
InChIKey: YKEKXUZALGCYOY-CVDCTZTESA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 460.41, ALogP 4.6, HBA 4, HBD 0, PSA 36.02, QED 0.65
Compound (SMILES): CCOC(=O)CNP(=O)(CC/C=C(\C)CO)Oc1cccc2ccccc12
InChIKey: BJPHFBRZEVWBDP-LZYBPNLTSA-N
Target: Butyrophilin subfamily 3 member A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00481
Assay: Binding affinity to BTN3A1 in human PBMC assessed as stimulation of Vgamma9 Vdelta2 T cells incubated for 3 days and measured after 11 days post compound removal by flow cytometry
Measurement: EC50 = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 391.4, ALogP 3.89, HBA 5, HBD 2, PSA 84.86, QED 0.36
Compound (SMILES): COc1cc(CNC(=O)c2ccc3c(c2)[nH]c2ccccc23)cnc1-c1ccnc(C)c1
InChIKey: BLLKBDFOLOWWEK-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse NIH3T3 cells expressing GRE-Luc reporter gene assessed as inhibition of SAG-induced GRE-Luc reporter activity after 48 hrs by luminescence assay
Measurement: IC50 = 3661 nM (pChEMBL 5.440000057220459)
Descriptors: MW 422.49, ALogP 5.03, HBA 4, HBD 2, PSA 79.9, QED 0.42
Compound (SMILES): COC[C@@H](C)Oc1cc(Oc2ccc(C(=O)N3CCC3)cc2)cc(C(=O)Nc2nc3c(s2)CN(C(=O)OC(C)(C)C)CC3)c1
InChIKey: BFVLCIHOPGYKNE-HXUWFJFHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 622.74, ALogP 5.74, HBA 9, HBD 1, PSA 119.53, QED 0.32
Compound (SMILES): CCN1CCN(Cc2ccc(Nc3ncc(F)c(-c4cc(F)c5nc6n(c5c4)C(C)CC6)n3)nc2C)CC1
InChIKey: QQWJGOWPTXJPPN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/ G1/S-specific cyclin-D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length CDK1/Cyclin D3 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 2950 nM (pChEMBL 5.53000020980835)
Descriptors: MW 518.62, ALogP 4.86, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): CC(C)(C)OC(=O)N1CCc2nc(NC(=O)c3cc(OCc4ccccc4)cc(Oc4ccc(S(C)(=O)=O)cc4)c3)sc2C1
InChIKey: BOMMLSFDEQFDKG-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 635.76, ALogP 6.46, HBA 9, HBD 1, PSA 124.13, QED 0.23
Compound (SMILES): O=C(O)c1ccc(CN2C(=O)c3ccc(Cl)cc3NC(=O)[C@H]2Cc2cccnc2)cc1
InChIKey: BXXSUKXLGSQFEO-HXUWFJFHSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of C-terminal 6-His tagged recombinant Clostridium difficile toxin B catalytic fragment (Met1 to Leu543 residues) assessed as reduction in glucosyltransferase domain UDP-glucose hydrolysis activity using UDP-glucose and ADP Alexa633 tracer incubated fore 3 hrs by fluorescence polarization assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 435.87, ALogP 3.64, HBA 4, HBD 2, PSA 99.6, QED 0.64
Compound (SMILES): c1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: SVWIWEJABCYSCI-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Antagonist activity at human 5-HT3A receptor expressed in HEK293 cells assessed as inhibition of 5-HT-induced calcium flux preincubated for 30 mins prior to 5-HT addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 255.32, ALogP 1.89, HBA 4, HBD 0, PSA 30.29, QED 0.72
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2Cl)CC1)c1ccccn1
InChIKey: WUQSHEKPONOGQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from serotonin 5-HT1A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 71.6 nM (pChEMBL 7.139999866485596)
Descriptors: MW 358.87, ALogP 2.68, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): COc1ccc([C@@H]2C[C@H](c3ccc(C)cc3)c3cccc(P(c4ccccc4)c4ccccc4)c3N2)cc1
InChIKey: UTJHAVAFLHSSAN-SAIUNTKASA-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 5 mins by agarose gel electrophoresis
Measurement: IC50 = 84560 nM (pChEMBL 4.070000171661377)
Descriptors: MW 513.62, ALogP 7.45, HBA 2, HBD 1, PSA 21.26, QED 0.24
Compound (SMILES): O=C(CCCCCc1ccccc1O)N1CCOC1=O
InChIKey: RIPAYJHOUDECEA-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of rat NAAA expressed in HEK293 cells using heptadecenoylethanolamide as substrate after 30 mins by HPLC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 277.32, ALogP 2.47, HBA 4, HBD 1, PSA 66.84, QED 0.81
Compound (SMILES): C[C@H](O)[C@@H](CCc1ccc(C(F)(F)F)cc1)n1cnc(C(N)=O)c1
InChIKey: FIRKGPHWYWXMFH-IINYFYTJSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition of bovine adenosine deaminase pre-incubated for 5 mins before adenosine addition
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 341.33, ALogP 2.56, HBA 4, HBD 2, PSA 81.14, QED 0.85
Compound (SMILES): CO/N=C1\CC(CC(=O)O)c2ccc(OCc3cccc(-c4c(C)cc(OC)cc4C)c3)cc21
InChIKey: IVAAQCPFQVTFTE-PBBVDAKRSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 459.54, ALogP 5.87, HBA 5, HBD 1, PSA 77.35, QED 0.43
Compound (SMILES): CC(C)COc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1
InChIKey: RXIAEMUBUHXFFR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting analysis
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 381.46, ALogP 2.69, HBA 7, HBD 2, PSA 138.81, QED 0.7