lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)Nc1ccc(CC(=O)N2CCC(c3ccccc3)C2)cc1
InChIKey: DEKQULAMHDFDJQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Competitive inhibition of Staphylococcus aureus subsp. aureus Rosenbach ATCC 43300 FabI using crotonyl-CoA as substrate in presence of NADPH/NADH after 10 mins by fluorescence assay
Measurement: Ki > 37100 nM (pChEMBL 4.431000232696533)
Descriptors: MW 322.41, ALogP 3.2, HBA 2, HBD 1, PSA 49.41, QED 0.94
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC[C@H](N(C)S(C)(=O)=O)C2)n1
InChIKey: PPBNWPJVTMPXIZ-AWEZNQCLSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 538.58, ALogP 1.46, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): CCCC1(C)NC(=O)c2sc(-c3ccncc3)cc2N1
InChIKey: JHZPLXPNLZAPIG-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human Cdc7 (1 to 574 residues)/human N-terminal GST-tagged DBF4 (1 to 674 residues) expressed in baculovirus expression system using His-tagged MCM2 as substrate preincubated for 10 mins followed by ATP addition by HTRF assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 287.39, ALogP 3.48, HBA 4, HBD 2, PSA 54.02, QED 0.91
Compound (SMILES): Cl.NCc1ccc(Oc2ccc(S(=O)(=O)C[C@@H]3CS3)cc2)cc1
InChIKey: DRGIZFGSEKSFIC-RSAXXLAASA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Non-competitive inhibition of human recombinant MMP8 catalytic domain using Mca-Lys-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 substrate
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 335.45, ALogP 2.83, HBA 5, HBD 1, PSA 69.39, QED 0.82
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: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1539.88
Compound (SMILES): O=C(CNCc1ccccc1)Nc1ccc2nc3n(c(=O)c2c1)CCC3
InChIKey: OHIUTRCFRLCSIV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE 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 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 348.41, ALogP 2.07, HBA 5, HBD 2, PSA 76.02, QED 0.74
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 renin in human plasma using angiotensinogen as substrate measured for 90 mins by [125I]-angiotensin based radioimmunoassay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B 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 = 6870 nM (pChEMBL 5.159999847412109)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human ERbeta LBD after 2 hrs in absence of light by competitive fluorometric binding assay
Measurement: Ki = 140.14 nM (pChEMBL 6.849999904632568)
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-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 395.45, ALogP 5.18, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(Cl)c4ccncc34)nn2C2CCOCC2)C1
InChIKey: WCBTYHJUDDZYOV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using S-butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 376.46, ALogP 3.91, HBA 4, HBD 3, PSA 72.8, QED 0.55
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: Antagonist activity at CXCR4 in human CD4+ T cells assessed as inhibition of CXCL12-mediated cytosolic calcium level preincubated with compounds followed by CXCL12 stimulation by calcium 4 dye-based FLIPR assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
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 decrease in histone H3 citrulination incubated for 3 hrs in presence of ionomycin/CaCl2 by SDS-PAGE analysis
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
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: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of CMV-fused PPARdelta-LBD-GAL4-DBD (unknown origin) expressed in HEK293T cells by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
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 human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.62, ALogP 6.03, HBA 3, HBD 1, PSA 41.03, QED 0.44
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]DHTB from human VMAT2 expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting method
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
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 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of C-terminal His-tagged recombinant human CYP17A1delta19H 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 = 16.5 nM (pChEMBL 7.78000020980835)
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 2 (333 to 460 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
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: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
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: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HaCaT-ARE-luc cells after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 493.73, ALogP 7.91, HBA 4, HBD 1, PSA 70.32, QED 0.3
Compound (SMILES): COC(=O)Cc1ccc(OC[C@@H](O)CN2CCN(c3cc(C)ccc3C)CC2)cc1
InChIKey: OANREMIQEOYENB-NRFANRHFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Antagonist activity at alpha1B-adrenoreceptor in Sprague-Dawley rat spleen assessed as relaxation of (-)-noradrenaline-induced contractile response
Measurement: Kd = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 412.53, ALogP 2.58, HBA 6, HBD 1, PSA 62.24, QED 0.67
Compound (SMILES): Cl.NCCc1ccc(-c2ccccc2Cl)cc1
InChIKey: BTJUWOJMHMXWPU-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 > 10000 nM (pChEMBL 5)
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 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) expressed in Escherichia coli using biotinylated peptide as substrate pretreated for 15 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO cells assessed as increase in calcium flux by aequorin-derived luminescence assay
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
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 unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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] 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 = 110 nM (pChEMBL 6.960000038146973)
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: IC50 = 36500 nM (pChEMBL 4.440000057220459)
Descriptors: MW 1943.89
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: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 441.41, ALogP 3.93, HBA 6, HBD 0, PSA 84.04, QED 0.61
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cc(-c4ccc(C(=O)O)cc4)ccc3OCCCNC3CC3)ccc21
InChIKey: OGLIECHDQHKIDU-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARalpha (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 176.4 nM (pChEMBL 6.75)
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 His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 371.46, ALogP 2.76, HBA 5, HBD 2, PSA 83.96, QED 0.72
Compound (SMILES): COc1cc(C(=O)c2ccc3c(ccn3Cc3ccc(/C=C/C(=O)NO)cc3)c2)cc(OC)c1OC
InChIKey: GSXIELWDZLKJPS-DHZHZOJOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using RHKKAc peptide as substrate
Measurement: IC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 486.52, ALogP 4.47, HBA 7, HBD 2, PSA 99.02, QED 0.16
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2)nc1
InChIKey: QOZNLQYCJTZOLT-RUZDIDTESA-N
Target: Toxin A (SINGLE PROTEIN), Clostridioides difficile
UniProt: P16154
Assay: Inhibition of Clostridium difficile toxin A transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdA addition by luminescence based assay1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
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), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human 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): 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 His-tagged BRD4 bromodomain 1 to 2 (K57 to K550 amino acids) (unknown origin) using Alexa647-labeled BET-inhibitor as fluorescent probe by bromodomain TR-FRET binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
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: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Lance Ultra cAMP assay
Measurement: IC50 = 89.1 nM (pChEMBL 7.050000190734863)
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: Antagonist activity at human CRTh2 expressed in CHOK1 cells assessed as inhibition of PGD2-induced beta-arrestin recruitment incubated for 30 mins followed by PGD2 stimulation measured after 60 mins by PathHunter based chemiluminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 502.49, ALogP 4.92, HBA 4, HBD 1, PSA 87.15, QED 0.58
Compound (SMILES): OCCNc1nc(NCc2nc3c(F)c(F)ccc3[nH]2)c2ncn(-c3cccc(F)c3)c2n1
InChIKey: JPMPGVCYIOLBPR-UHFFFAOYSA-N
Target: Casein kinase I isoform epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: P49674
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1epsilon expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 454.42, ALogP 3.13, HBA 8, HBD 4, PSA 116.57, QED 0.3
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 PED-A1 containing DMPG vesicles as substrate pretreated for 20 mins followed by substrate addition and measured every 20 secs for 10 mins by fluorescence assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.35, ALogP 2.71, HBA 4, HBD 2, PSA 89.95, QED 0.56
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: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human HaCaT-ARE-luc cells after 6 hrs by luciferase reporter gene assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 524.74, ALogP 6.85, HBA 5, HBD 0, PSA 69.67, QED 0.22
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 L858R mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
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 intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
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: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding affinity to BRD2 BD1 domain (unknown origin)
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): 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 L858R mutant (unknown origin) using Poly (Glu, Tyr) as substrate after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
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 R132C mutant in human HT1080 cells assessed as reduction in 2-hydroxyglutarate production after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 574.56, ALogP 3.77, HBA 6, HBD 1, PSA 119.29, QED 0.48
Compound (SMILES): N#Cc1c(N)nc(SCc2ncn[nH]2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: QRCPSGPTOXDURB-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cell membranes assessed as induction of cAMP accumulation by AlphaScreen assay
Measurement: EC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 403.47, ALogP 3.27, HBA 8, HBD 2, PSA 137.29, QED 0.57
Compound (SMILES): CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(-c4ccnc(NC)c4)cc3)cc2C(F)(F)F)CC1
InChIKey: KCTXBPQNNNVZHG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human KDR using cisbio TK biotin-peptide as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 512.58, ALogP 5.59, HBA 5, HBD 3, PSA 72.53, QED 0.39
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 L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 430.5, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.67
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), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
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 Vgamma9 Vdelta2 T cells mixed with human K562 cells pretreated with compound for 4 hrs assessed as INF-gamma production measured after 20 hrs by ELISA
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
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-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine in mouse L Wnt3A cells co-cultured with HEK293 cells assessed as suppression of Wnt signaling after 48 hrs by Super-top flash reporter gene assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 422.49, ALogP 5.03, HBA 4, HBD 2, PSA 79.9, QED 0.42
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) after 90 mins by ADP-Glo assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 518.62, ALogP 4.86, HBA 8, HBD 1, PSA 75, QED 0.39
Compound (SMILES): c1ccc2c(c1)nc1n2C[C@@]2(CN3CCC2CC3)O1
InChIKey: SVWIWEJABCYSCI-OAHLLOKOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in HEK293 cells co-expressing human RIC-3 assessed as increase in calcium flux measured for 2 mins by Fluo-4 AM dye based FLIPR assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
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 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from serotonin 5-HT2A receptor in Sprague-Dawley rat brain cortex homogenates incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 358.87, ALogP 2.68, HBA 4, HBD 1, PSA 48.47, QED 0.81
Compound (SMILES): CC(C)COc1ccc(-c2c(C#N)c(N)nc(SCC(N)=O)c2C#N)cc1
InChIKey: RXIAEMUBUHXFFR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-ZM241385 from human adenosine A2A receptor expressed in CHO cell membranes after 60 mins by scintillation counting analysis
Measurement: Ki = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 381.46, ALogP 2.69, HBA 7, HBD 2, PSA 138.81, QED 0.7
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)Nc1ccn(Cc2ccccc2)n1
InChIKey: QMZDJOIREVQQSG-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 375.35, ALogP 4.01, HBA 4, HBD 1, PSA 56.15, QED 0.71
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CNCC(C)(C)CO)ccc31)C2
InChIKey: PFZFZZIBHZGYGR-JUKHWHIISA-N
Target: Tyrosine-protein kinase TXK (SINGLE PROTEIN), Homo sapiens
UniProt: P42681
Assay: Inhibition of TXK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 588.73, ALogP 4.85, HBA 9, HBD 3, PSA 125.52, QED 0.23
Compound (SMILES): O=C1N(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)CCN1c1ccccc1
InChIKey: HXLCGRTUDBLGNG-UHFFFAOYSA-N
Target: Period circadian protein homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15055
Assay: Per2 Assay: Compounds were screened by using a high-throughput circadian assay system as previously described in Zhang, E. E. et al. Cell, 2009, 139, 199-210. In brief, stable U20S reporter cells harboring Per2-dLuc were plated at a density of 30,000 cells/well in Corning 96-well, solid white, flat bottom, TC-treated microplates (Corning), and incubated for 48 hours at 37° C. in the presence of 5% CO2 in a medium of Dulbecco's Modified Eagle Medium (DMEM) supplemented with 10% fetal bovine serum (FBS) and penicillin (100 units/mL)-streptomycin (100 μg/mL). Compounds of formula I are solubilized in dimethylsulfoxide (DMSO), typically at a concentration of 2 mg/mL. DMSO stocks are then serially diluted in DMSO, typically diluting 3-fold for each dilution step. Following the 48 h period, cell culture medium is removed from plated cells and cells are synchronized with 200 μL/well of complete cell culture medium (described above), supplemented with 5 μM forskolin (Tocris) and 1 mM beetle luciferin (Promega). Immediately following synchronization, 1 μL of compound dilution is added to each well. Plates are sealed, shaken briefly, and gene expression was monitored by measuring luminescence (Tecan Infinite M200 or Tecan Infinite M200 Pro) continuously for a minimum of 3 days at 35° C. Raw luminescence data (counts) are first analyzed using Multicycle software (Actimetrics, Inc.) to determine the amplitude (amp), period, and phase (phz) for each compound concentration. The period length for control wells (i.e. no compound, DMSO only) should be 26-30 h. Amp data are then plotted against the logarithm compound concentration (M) and analyzed by nonlinear regression analysis to determine the EC50.
Measurement: EC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 421.45, ALogP 4.38, HBA 3, HBD 1, PSA 48.71, QED 0.52
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: QEYUTNWPWKWLIR-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 at 2 mins time interval by Ellman's method
Measurement: IC50 = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 595.14, ALogP 6.76, HBA 6, HBD 2, PSA 85.25, QED 0.17
Compound (SMILES): O=C1CSC(c2ccc(Br)cc2)N1c1n[nH]c(=S)s1
InChIKey: SHTOYDIRPMQICJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 using arachidonic acid as substrate incubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 374.31, ALogP 3.74, HBA 5, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): Nc1cc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)nc(Nc2cnn(CC3CC3)c2)n1
InChIKey: UYVZPPLRRPRUHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged and biotinylated BTK activated form (unknown origin) using FITC-labeled Srctide substrate and ATP by microfluidic mobility shift assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 537.6, ALogP 4.89, HBA 9, HBD 3, PSA 123.88, QED 0.26
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2cccc(NC(=O)CCO)c2)n1
InChIKey: REJGYEAFJGXQCJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR E746_A750 deletion/T790M mutant in human growth-resistant PC9 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 513, ALogP 3.75, HBA 9, HBD 3, PSA 112.08, QED 0.39
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: YAQUJRLWZVTGPE-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.84, ALogP 3.82, HBA 3, HBD 1, PSA 41.03, QED 0.79
Compound (SMILES): CC(=O)N1CCc2c(c(-c3ccc(C)c4ccncc34)nn2C2CCOCC2)C1
InChIKey: YMJZTJARHXMQNO-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 390.49, ALogP 3.66, HBA 5, HBD 0, PSA 60.25, QED 0.67
Compound (SMILES): c1ccc(CCCCN2CCc3ccccc3CC2)cc1
InChIKey: XAGLEFRMTIDVRY-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 279.43, ALogP 4.11, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](CCC(=O)O)NC(=O)C(C)(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(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CC(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: SWXCTAQCNLKXFZ-NKVLIBNSSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1929.86
Compound (SMILES): O=S(=O)(NC1CCN(CCOc2ccccc2)CC1)c1cccc(Br)c1
InChIKey: SHDZNKNWMDTZTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human serotonin 5-HT1A receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 439.38, ALogP 3.27, HBA 4, HBD 1, PSA 58.64, QED 0.72
Compound (SMILES): Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1ncnc(Nc2ccc(C(=O)N3CCOCC3)cc2)n1
InChIKey: XTQSGPQYTSDHNH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated unactivated human recombinant BTK using FITC-labeled Srctide peptide substrate by by mobility shift assay
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 550.66, ALogP 5.61, HBA 7, HBD 2, PSA 109.34, QED 0.32
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C6CCOCC6)nc5cc4F)N3c3cc(F)c(N4CCC(c5ccc(F)cc5)CC4)c(F)c3)cc2[nH]1)C1CCOCC1
InChIKey: LKWFNTOGOLQJTE-HBIASZOZSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 1165.27
Compound (SMILES): CC(C)c1cc2c(cc1S(=O)(=O)O)[C@@]1(C)CCC[C@@](C)(C(=O)N[C@@H](Cc3ccccc3)C(=O)Nc3ccccc3F)[C@@H]1CC2
InChIKey: QYOOSAFQRDIZDQ-VFJHMURJSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (Phe21 to Gly467 residues) expressed in mouse myeloma cells using Mca-Pro-LeuGly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 620.79, ALogP 6.57, HBA 4, HBD 3, PSA 112.57, QED 0.25
Compound (SMILES): Cc1ccccc1-c1n[nH]c2c1CCNCC2
InChIKey: NARDYKVJCXJKLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in HEK cell membranes after 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 227.31, ALogP 2.07, HBA 2, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N[C@H]2CCN(S(C)(=O)=O)C2)nc(N2CCOCC2)n1
InChIKey: UOWGAUWLHMPTNI-ZDUSSCGKSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His-tagged human PI3K p110beta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 524.55, ALogP 1.44, HBA 11, HBD 1, PSA 127.6, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@H](CO)C(=O)O)CC1
InChIKey: REFXTMLPVWSINW-DNVFCKCGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human C-terminal FLT3 ITD mutant (571 to 993 residues) after 90 mins by mobility shift assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 487.56, ALogP 3.99, HBA 8, HBD 4, PSA 135.52, QED 0.29
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)Nc1cncc(-c2ccc(C)cc2)c1
InChIKey: FYWDGTCQYYXZDY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) using PPi as substrate
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 388.88, ALogP 4.52, HBA 4, HBD 1, PSA 68.29, QED 0.7
Compound (SMILES): Cl.NCCc1ccc(OCc2ccc(Cl)cc2)cc1
InChIKey: KAIRHJVMQDSVGK-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 261.75, ALogP 3.42, HBA 2, HBD 1, PSA 35.25, QED 0.9
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(C(=O)OCc3ccccc3)cc2)CC1
InChIKey: IEOQZCMTPHDRLT-SAIGFBBZSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH expressed in baculovirus-infected High Five cells S9 fraction using OMP substrate by fluorescence based assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 528.53, ALogP 6.45, HBA 5, HBD 2, PSA 85.89, QED 0.33
Compound (SMILES): CCOCc1ccccc1CNC(=O)c1c2c(c(Cl)n1C)CC(C)(C)CC2
InChIKey: ASOQEFMHEBJJIW-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant human Cav3.2 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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.94, ALogP 4.66, HBA 3, HBD 1, PSA 43.26, QED 0.78
Compound (SMILES): COc1cccc(/C=C(\C#N)c2nc3ccccc3[nH]2)c1
InChIKey: RDSCFLMCSMCAAM-UKTHLTGXSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum FP-2 using Z-Phe-Arg-AMC as substrate pretreated with enzyme for 10 mins followed by susbtrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 275.31, ALogP 3.64, HBA 3, HBD 1, PSA 61.7, QED 0.74
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCNc3c4c(nc5cc(Cl)ccc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: DTAVPFOKFGJGTE-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 at 2 mins time interval by Ellman's method
Measurement: IC50 = 74.5 nM (pChEMBL 7.130000114440918)
Descriptors: MW 567.09, ALogP 5.98, HBA 6, HBD 2, PSA 85.25, QED 0.23
Compound (SMILES): C[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(N)=O
InChIKey: QGMWRQMGINJKHY-FDHJMSBKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from mu opioid receptor in Wistar rat brain membranes preincubated for 1 hr measured after 1hr by scintillation counting method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 718.21, ALogP 0.48, HBA 7, HBD 10, PSA 257.41, QED 0.06
Compound (SMILES): CS[C@@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(F)cc4)c3c2)CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: MRHUCFAJTNKMCG-DHUJRADRSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 650.78, ALogP 4.92, HBA 8, HBD 2, PSA 110.35, QED 0.24
Compound (SMILES): CC(C)N(NC(=O)c1ccc2ccccc2c1)C(=O)C1CCCC[C@H]1C(=O)N[C@H]1CC(=O)OC1O
InChIKey: CWCJOZHBEBXPGJ-OTGQCDSASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at Km after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 2.28, HBA 6, HBD 3, PSA 125.04, QED 0.44
Compound (SMILES): CCOC(=O)C1Cc2cc(OC)c(OC3CCCC3)cc2CN1C(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: XUNGMDLLWCINPR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human U937 cells-derived PDE4D using [3H]-cAMP as substrate after 30 mins
Measurement: IC50 = 32680 nM (pChEMBL 4.489999771118164)
Descriptors: MW 507.51, ALogP 5.05, HBA 6, HBD 0, PSA 74.3, QED 0.49
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(Cl)cc3)cc2[nH]1)C(C)C
InChIKey: DTFWHLHAFBQXSW-CTSHUCBISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 866.46, ALogP 8.26, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4sccc34)[C@@H](C)C2)c(C)c1
InChIKey: WMRLHTZWBGFYLJ-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 412.52, ALogP 3.33, HBA 7, HBD 2, PSA 96.61, QED 0.68
Compound (SMILES): C=C1c2c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc3n2C[C@@H]1NC(=O)C#CC
InChIKey: IKIIYQAGWPMYCC-FQEVSTJZSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibitory Activity Assay: Poly(Glu, Tyr) 4:1 as a substrate for enzyme catalyzed reaction was diluted with potassium-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH 7.2-7.4) to g/mL to coat a ELISA plate. The plate was cultured at 37° C. for 12-16 h, washed with 200 μL/well of T-PBS (PBS containing 0.1% of Tween-20) three times, and dried in an oven at 37° C. for 1-2 h. Into the above ELISA plate coated with the substrate, an ATP solution diluted with a reaction buffer (50 mM HEPES, pH 7.4, 50 mM MgCl2, 5 mM MnCl2, 0.2 mM Na3VO4, 1 mM DTT) was first added at 50 μL/well (concentration of 10 μM). Then, a test compound diluted by 1% DMSO to a suitable concentration was added (10 μL/well), and negative control well and positive compound control well were provided separately. Finally, the reaction was initiated by adding BTK tyrosine kinase protein diluted in 40 μL of reaction buffer.The above reaction system was placed on a shaker (100 rpm) at 37° C. for 1 h, then washed with T-PBS for three times, primary antibody PY99 (Cell Signaling Technology) was added at 100 μL/well, and the reaction was conducted on the shaker at 37° C. for 0.5 h. After the plate was washed with T-PBS, secondary antibody horseradish peroxidase-labeled goat anti-mouse IgG was added at 100 μL/well, and the reaction was conducted on the shaker at 37° C. for 0.5 h. After the plate was washed with T-PBS, 2 mg/mL of OPD developing solution was added at 100 μL/well, and the reaction was conducted in the dark at 25° C. for 1 to 10 minutes. Then the reaction was quenched by adding 2 M H2SO4 at 50 μL/well. The data were read on a wavelength-tunable microplate reader ELISA SPECTRA MAX 190 at a wavelength of 490 nm.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 435.49, ALogP 4.01, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): O=c1[nH]c2ccccc2n1C1CCN(Cc2ccc(Br)cc2)CC1
InChIKey: AXJFREVNYGYGKP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in human USOS-beta-arrestin-hMOR-PathHunter cells incubated for 90 mins by beta-arrestin-2 enzyme fragment complementation assay
Measurement: EC50 = 6611 nM (pChEMBL 5.179999828338623)
Descriptors: MW 386.29, ALogP 3.93, HBA 3, HBD 1, PSA 41.03, QED 0.74
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(C4CCCCC4)cc3)cc2[nH]1)C(C)C
InChIKey: KAEOMUSHBVGCER-WSXNHISWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HuH7 cell infected HCV genotype 1a H77 assessed as decrease in viral replication after 3 days in presence of 40% human plasma by luciferase reporter gene assay
Measurement: EC50 = 0.107 nM (pChEMBL 9.970000267028809)
Descriptors: MW 914.16, ALogP 9.66, HBA 9, HBD 4, PSA 177.88, QED 0.09