lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1c(-c2nc(-c3ccc([C@H](O)CN4CCCC4CC(=O)O)cc3)no2)noc1-c1ccccc1
InChIKey: NYZZVISKNPNJAD-JFGZAKSSSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 502.57, ALogP 4.98, HBA 8, HBD 2, PSA 125.72, QED 0.31
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NC(=O)OCc3ccccc3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: VVGWFOCDEJJLPJ-VMYQRNJMSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 46900 nM (pChEMBL 4.329999923706055)
Descriptors: MW 773.89, ALogP 2.36, HBA 9, HBD 7, PSA 211.08, QED 0.11
Compound (SMILES): Cc1ccn2c(=O)cc(CSc3nnc(NC(=O)Nc4ccc(C)c(Cl)c4)s3)nc2c1
InChIKey: FRLSQVCECUJDAT-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of human full length TRKB expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 771 nM (pChEMBL 6.110000133514404)
Descriptors: MW 472.98, ALogP 4.75, HBA 8, HBD 2, PSA 101.28, QED 0.32
Compound (SMILES): Cc1ccc(CSc2nnc(-c3ccccn3)n2Cc2ccco2)cc1C(F)(F)F
InChIKey: OQJGZGAYSCWFCK-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to DOR (unknown origin) assessed as inhibition constant by ratio ligand binding assay
Measurement: Ki = 5351 nM (pChEMBL 5.269999980926514)
Descriptors: MW 430.46, ALogP 5.6, HBA 6, HBD 0, PSA 56.74, QED 0.37
Compound (SMILES): Nc1c(NC(=O)OC2CC2)ccc(NCc2ccc(C(F)(F)F)cc2)c1F
InChIKey: ABYIXDBMGLFCSO-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily KQT member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56696
Assay: Agonist activity at Kv7.4 (unknown origin) expressed in CHO cells co-expressing GFP
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 383.35, ALogP 4.75, HBA 4, HBD 3, PSA 76.38, QED 0.51
Compound (SMILES): CC(C)NCC(O)COc1ccccc1CCCSCC(=O)NCCOCCOCCN
InChIKey: KFWWDEAEUAATKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A expressed in BAF3 cells by fluorimetry analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.66, ALogP 1.2, HBA 8, HBD 4, PSA 115.07, QED 0.21
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1c(OC)cccc1C(=O)O)c(=O)n2C
InChIKey: FQDSQWFDYUAIKG-OAHLLOKOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 480.53, ALogP 0.6, HBA 10, HBD 2, PSA 137.61, QED 0.49
Compound (SMILES): CC1CCCCN1C/C=C/C(=O)N1CCOc2cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc21
InChIKey: RJZUVQHBSXINFT-GQCTYLIASA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of HER2 (unknown origin) using FAM-labeled peptide substrate preincubated for 10 mins followed by substrate addition measured after 40 mins by caliper motility shift assay
Measurement: IC50 = 384 nM (pChEMBL 6.420000076293945)
Descriptors: MW 495.99, ALogP 5.32, HBA 6, HBD 1, PSA 70.59, QED 0.48
Compound (SMILES): Cn1cc(-c2cc3nccnc3c(NC[C@H]3CCCNC3)n2)cn1
InChIKey: YFVHXPJXPIIXGA-LBPRGKRZSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK in human B cells assessed as suppression of anti-IgM-induced CD69 surface expression preincubated for 30 mins followed by anti-IgM addition measured after 3.5 hrs by flow cytometric analysis
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 323.4, ALogP 1.84, HBA 7, HBD 2, PSA 80.55, QED 0.76
Compound (SMILES): O=C(O)C[C@H]1CC[C@@H](Oc2ccc(-c3ccc(-c4nc5c(F)cc(F)cc5[nH]4)cn3)cn2)CC1
InChIKey: VOSAIVRHKRLIFT-UJKQEGAGSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 464.47, ALogP 5.38, HBA 5, HBD 2, PSA 100.99, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCCCNC(=O)C(F)(F)F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: XQSWNESGOFOJLG-HJJAOGADSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Sirt2 as substrate measured at 5 mins interval for 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 871.96, ALogP -1.71, HBA 10, HBD 14, PSA 361.72, QED 0.03
Compound (SMILES): Nc1nc2ccc(C(=O)NCc3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: JOBYYAUGFMYSBN-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in baculovirus infected insect cells using beetle D-luciferin as substrate preincubated for 30 mins followed by NADPH addition and measured after 30 mins by CYP450-Glo assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 352.25, ALogP 4.12, HBA 4, HBD 2, PSA 68.01, QED 0.75
Compound (SMILES): O=C(NCc1ncccc1F)c1cnn(CCNCc2nc3ccccc3[nH]2)c1
InChIKey: VOXGJQUFKHXLIS-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 393.43, ALogP 2.01, HBA 6, HBD 3, PSA 100.52, QED 0.4
Compound (SMILES): CC(C)N1CCN(C(=O)Oc2cccc(C#N)c2)CC1
InChIKey: HJNCXYBSTVKJIB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH using AAMCA as substrate by fluorescence assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 273.34, ALogP 2.08, HBA 4, HBD 0, PSA 56.57, QED 0.83
Compound (SMILES): COC1O[C@]2(CC[C@H](NCc3ccccc3)CC2)c2ccccc21
InChIKey: NCCWUSOQZYQVLQ-WQUIYQLNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69,593 from kappa opioid receptor in guinea pig brain membrane after 120 mins by scintillation counting analysis
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 323.44, ALogP 4.29, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Nc1nc(NC(=O)Nc2ccc(Cl)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: JQYMIYBUMXAHTA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 407.84, ALogP 1.79, HBA 7, HBD 4, PSA 158.02, QED 0.52
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc(C)cc(=O)n12
InChIKey: PZFPBGHOUPYAQE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 35.9 nM (pChEMBL 7.449999809265137)
Descriptors: MW 377.38, ALogP 0.01, HBA 9, HBD 1, PSA 138.65, QED 0.63
Compound (SMILES): CN1C(=O)CCc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc21
InChIKey: KZVCOYJMMQJKSI-QFIPXVFZSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of N-terminal MetAP1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.88, ALogP 2.17, HBA 4, HBD 2, PSA 89.95, QED 0.71
Compound (SMILES): CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIKey: KYVDUUQXMILUHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 505.65, ALogP 3.51, HBA 8, HBD 1, PSA 90.48, QED 0.44
Compound (SMILES): Cc1ccc2nc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)cc(=O)n2c1
InChIKey: OQDBRNRNKHKMSL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human active TRKA assessed as decrease in substrate phosphorylation incubated for 2 hrs using CSKtide as substrate in presence of ATP measured every 5 minutes for 5 hrs by caliper method
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 492.51, ALogP 4.81, HBA 8, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): CCOc1ccc(Cc2nc3cc(C(=O)N(CC)CC)ccc3n2CCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: ZVJIYGXYCVEXOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB2 receptor expressed in human HEK cells by radioligand binding assay
Measurement: Ki = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 589.78, ALogP 7.44, HBA 6, HBD 1, PSA 72.28, QED 0.15
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCCCCCN1CCN(c2cccc3cccnc23)CC1
InChIKey: UANZODATMICVSM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 464.61, ALogP 5.73, HBA 4, HBD 0, PSA 39.68, QED 0.31
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2c1c(=O)n(Cc1c(Cl)cccc1C(=O)O)c(=O)n2C
InChIKey: DXIAUWBLSFERRI-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9 (unknown origin) using Gly-Pro-AMC as substrate preincubated for 15 mins followed by substrate addition measured at 60 secs interval for 20 mins by fluorometic method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.94, ALogP 1.25, HBA 9, HBD 2, PSA 128.38, QED 0.52
Compound (SMILES): COc1ccc2cc(C(=O)N3CCN(CCOc4cccnc4)CC3)[nH]c2c1
InChIKey: FTZUWJCGDUCPLF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 380.45, ALogP 2.41, HBA 5, HBD 1, PSA 70.69, QED 0.71
Compound (SMILES): CC(=O)/C(=C\c1ccc(Cl)cc1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: GQEQFIWWXCJNPT-MHWRWJLKSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 378.84, ALogP 2.6, HBA 4, HBD 2, PSA 106.33, QED 0.47
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: VAPDPQSECMWOFE-JGWBTNRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 65.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 1637.87
Compound (SMILES): O=C(Oc1cccc(N2CCS(=O)(=O)CC2)c1)N1CCC(c2ccc(N3CCCC3)cc2)CC1
InChIKey: OLHWJJLEETZZDS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant His-tagged MGL expressed in Escherichia coli BL21 DE3 cells using AHMMCE as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after every 15 mins for 3 hrs by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 483.63, ALogP 3.9, HBA 6, HBD 0, PSA 70.16, QED 0.66
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CCSC[C@@H](C(=O)N(CC(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)Cc2ccc(F)cc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: USOUCAKARMOVTN-JSRVRBLWSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at recombinant human V1a receptor expressed in HEK293 cells assessed as increase in intracellular calcium level measured at 3 secs interval for 5 mins by fura-2/AM dye based micro spectrofluorometric method
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1057.22
Compound (SMILES): Cc1cc(N2CC(C(=O)NN)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: ZZBVZOGPOHYKDO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 360.82, ALogP -0.05, HBA 5, HBD 3, PSA 135.59, QED 0.39
Compound (SMILES): CS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc(F)nc3)cc2s1
InChIKey: ZQLFQCLIZZQIPD-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVG5
Assay: Inhibition of mouse endothelial lipase expressed in HEK293F cells using D31-POPC-HDL as substrate incubated for 2 hrs in presence of mouse plasma by LC/MS analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 462.53, ALogP 1.98, HBA 7, HBD 2, PSA 118.12, QED 0.52
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc2c(c1)OCCO2
InChIKey: UWLUJQRTGIKLMD-KAYWLYCHSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 715.69, ALogP 3.93, HBA 10, HBD 4, PSA 203.17, QED 0.05
Compound (SMILES): CN1CC[C@H]2c3ccccc3N(c3ccccc3)C[C@]21C
InChIKey: GFOKIOIABHCPTK-PKOBYXMFSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human recombinant 5-HT7 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2.692 nM (pChEMBL 8.569999694824219)
Descriptors: MW 278.4, ALogP 4.02, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CN(C)C(=O)COc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: PCEMVTGQRJJGLZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 518.64, ALogP 5.4, HBA 6, HBD 1, PSA 87.15, QED 0.45
Compound (SMILES): CC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCCC1
InChIKey: NCNDLXYPRYBKTC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 327.42, ALogP 4.08, HBA 3, HBD 1, PSA 57.61, QED 0.85
Compound (SMILES): Nc1nc(CO[C@@H]2[C@@H](O)[C@@H](Sc3ccc(Cl)c(Cl)c3)O[C@H](CO)[C@@H]2O)cc(-c2ccc(Cl)cc2)n1
InChIKey: PUWMLEPKSKBESX-OQEHDIDLSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Displacement of (3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-di-methoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside) fluorescent probe from human galectin-9 N-terminal domain expressed in Escherichia coli BL21 Star (DE3) by competitive fluorescence polarization assay
Measurement: Kd = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 558.87, ALogP 3.8, HBA 9, HBD 4, PSA 130.95, QED 0.34
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccccc2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccccc1
InChIKey: BNEZBKZCEJRZKN-JWQCQUIFSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 533.63, ALogP 4.96, HBA 6, HBD 2, PSA 117.95, QED 0.12
Compound (SMILES): O=C(Nc1cnn(-c2ccccc2)c1)c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: NJJCFZXPOYOFGZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) incubated for 30 mins by enzyme immunoassay
Measurement: IC50 = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 418.48, ALogP 3.93, HBA 5, HBD 2, PSA 93.09, QED 0.5
Compound (SMILES): CCCCOc1ccc2c(c1Cc1ccc(F)cc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: FEOHBJSOSGSWDK-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) transfected in HEK293/TREx cells assessed as blocking of inward/outward currents after 20 to 48 hrs in presence of LaCl3 by patch clamp assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 414.48, ALogP 2.99, HBA 6, HBD 1, PSA 73.46, QED 0.55
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N4CCNCC4)nc23)c(C(N)=O)n1
InChIKey: LIUCOMBTIJNNMB-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 369.39, ALogP -0.78, HBA 9, HBD 3, PSA 135.47, QED 0.55
Compound (SMILES): O=C(NCc1ncccc1F)c1coc(CNCCc2nc3ccccc3[nH]2)n1
InChIKey: SKJBIUVQSDEXSB-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 394.41, ALogP 2.35, HBA 6, HBD 3, PSA 108.73, QED 0.4
Compound (SMILES): Cc1ccc2oc(=O)c3c(O)cc(=O)oc3c2c1
InChIKey: UBVWHSRQCSXRHF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of subunit exchanging activity of His and Flag-tagged HIV-1 integrase expressed in Escherichia coli BL21(DE3) cells after 2.5 hrs by HTRF assay
Measurement: IC50 = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 244.2, ALogP 1.91, HBA 5, HBD 1, PSA 80.65, QED 0.48
Compound (SMILES): Cl.O=C(N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1ccc2ccoc2c1
InChIKey: XSJLLYIIUUFHHQ-HBJKKLOVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-norBNI from human delta opioid receptor expressed in CHO cells incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 30.67 nM (pChEMBL 7.510000228881836)
Descriptors: MW 486.57, ALogP 3.5, HBA 6, HBD 3, PSA 95.17, QED 0.52
Compound (SMILES): NCCCCN1CCCCCOCc2cn(nn2)C[C@H]2O[C@H](CC1)[C@H](OCc1cccc3ccccc13)[C@@H](O)[C@H]2O
InChIKey: YFWGJHUYEFTBBE-YOGXEWEVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin-14 (Tyr11) from human SSTR5 expressed in African green monkey COS1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 567.73, ALogP 2.64, HBA 10, HBD 3, PSA 128.12, QED 0.37
Compound (SMILES): O=C1C(CO)OC2(CCN(CCc3ccccc3)CC2)CN1c1ccccc1
InChIKey: QGQRUYNHBMRUGE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma-1 receptor expressed in HEK293 membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 380.49, ALogP 2.49, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): COc1ccc(C(=O)Nc2ccc3c(c2)C(=O)NS3(=O)=O)cc1
InChIKey: NNTXWCHTWJCUFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 332.34, ALogP 1.38, HBA 5, HBD 2, PSA 101.57, QED 0.88
Compound (SMILES): N#Cc1ccc2nc(Nc3cc(CN4CCN(C(=O)CC(F)(F)F)CC4)ccn3)[nH]c2c1
InChIKey: BNVGYGOBIHDVET-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 443.43, ALogP 3.17, HBA 6, HBD 2, PSA 100.94, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)NNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: WJZURRJVYGWLGY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 307 nM (pChEMBL 6.510000228881836)
Descriptors: MW 427.56, ALogP 3.07, HBA 5, HBD 4, PSA 109.14, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: DWKGWDUOHUUPTN-LUPQDLFCSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in presence of 10% FBS by CRE luciferase reporter gene assay
Measurement: EC50 = 0.105 nM (pChEMBL 9.979999542236328)
Descriptors: MW 3876.38
Compound (SMILES): CCC(C1CCOCC1)n1c(-c2cc(C)c(=O)n(C)c2)nc2ccccc21
InChIKey: YEBXPHVMHGJWDW-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of BAZ2A (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.48, ALogP 4.09, HBA 5, HBD 0, PSA 49.05, QED 0.7
Compound (SMILES): C[C@H](Nc1cc(F)c(S(=O)(=O)Nc2cscn2)c(F)c1)c1cc(C#N)ccc1F
InChIKey: MULKIBHRPCRKGZ-JTQLQIEISA-N
Target: Sodium channel protein type 8 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQD0
Assay: Sodium Influx Assay (In Vitro Assay): This sodium influx assay employs the use of the cell permeable, sodium sensitive dye ANG2 to quantify sodium ion influx through sodium channels which are maintained in an open state by use of sodium channel modulators. This high throughput sodium influx assay allows for rapid profiling and characterization of sodium channel blockers.In general, Trex HEK293 cells were stably transfected with an inducible expression vector containing the full-length cDNA coding for the desired human sodium channel α-subunit and with an expression vector containing full length cDNA coding for the β1-subunit. Sodium channel expressing cell lines were induced with tetracycline (1 μg/mL) and plated on 384-well PDL-coated plates at a density of 25K-30K cells/well in culture media (DMEM, containing 10% FBS and 1% L-glutamine). After overnight incubation (37° C., 5% CO2), culture media was removed and cells were loaded with 5 uM ANG2 dye for 1-1.5 h in Buffer 1 (155 mM NMDG, 5 mM KCl, 2 mM CaCl2, 1 mM MgCl2, 10 mM HEPES, 10 mM glucose, adjusted with Tris to pH 7.4). Access dye was removed and cells were incubated with test compounds for 1 hr in buffer 1 containing sodium channel modulator(s) at room temperature. Hamamatsu FDSS μCell was used to perform a 1:1 addition of Na/K challenge buffer (140 mM NaCl, 20 mM HEPES, 1 mM CaCl2, 15 mM KCl, 1 mM MgCl2, 10 mM glucose, adjusted with Tris to pH 7.4) and simultaneously read plates at excitation wavelength of 530 nm and emission wavelength set at 558 nm. Percent inhibition of sodium ion influx was calculated for each test compound at each test concentration to determine the IC50 values.
Measurement: IC50 = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 438.46, ALogP 4.41, HBA 6, HBD 2, PSA 94.88, QED 0.59
Compound (SMILES): COc1ccc(-c2ccc3c(c2)c2ccccc2n3CC(=O)N(C)Cc2cccc(OC)c2)cc1
InChIKey: UOXYKDMPPYPHSW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 464.57, ALogP 6.14, HBA 4, HBD 0, PSA 43.7, QED 0.29
Compound (SMILES): Cc1noc2c(F)cc(Nc3n[nH]c4cccnc34)cc12
InChIKey: ZYDFCUFZQFYWKO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 15 mins followed by substrate addition and measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 283.27, ALogP 3.29, HBA 5, HBD 2, PSA 79.63, QED 0.59
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3cccc(OCC#C)c3)nc(C)n2)cc1
InChIKey: FXUCYNCASWOQAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as reduction in production of H202 using acetylcholine as substrate incubated for 15 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 5880 nM (pChEMBL 5.230000019073486)
Descriptors: MW 354.41, ALogP 4.14, HBA 4, HBD 0, PSA 44.24, QED 0.62
Compound (SMILES): COC[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3cnc(OCc4ncco4)cn3)cc(F)c1F)N=C(N)S2
InChIKey: LPXQIVMHUYETDK-PBNUPURSSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 516.53, ALogP 3.26, HBA 10, HBD 2, PSA 137.75, QED 0.46
Compound (SMILES): C[C@@H]1CC(c2cnc3c(C#N)nn([C@H](C)c4ccc(Cl)cc4Cl)c3n2)=CC[C@@H]1N1CCC[C@H]1CO
InChIKey: KQZLRWGGWXJPOS-NLFPWZOASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.46, ALogP 5.25, HBA 7, HBD 1, PSA 90.86, QED 0.5
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(NC)c(C)c1
InChIKey: DLUIRPSEYQLDTC-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Selective estrogen receptor down-regulator activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as induction of ERalpha degradation by luciferase reporter gene assay
Measurement: EC50 = 545 nM (pChEMBL 6.260000228881836)
Descriptors: MW 325.5, ALogP 5.94, HBA 2, HBD 2, PSA 32.26, QED 0.66
Compound (SMILES): CC(=O)NC1=NN(c2ccc(Cl)c(Cl)c2)C[C@H]1C
InChIKey: QTCFKQLUDHRFHP-SSDOTTSWSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Induction of human c-ABL phosphorylation at Y245/Y412 residues in bacmam-induced HEK-MSR2 cell lysates by in-cell Western blot analysis
Measurement: EC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 286.16, ALogP 2.9, HBA 3, HBD 1, PSA 44.7, QED 0.86
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(S(C)(=O)=O)c2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
InChIKey: FBHHVOGHYMRVBB-MFHXMFJOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 547.68, ALogP 4.24, HBA 6, HBD 3, PSA 125.87, QED 0.32
Compound (SMILES): N#Cc1cccc(S(=O)(=O)Nc2cccc(-c3ccc(C(=O)c4cc(F)c(F)c(O)c4F)s3)c2)c1
InChIKey: MOSDGHOILUMKDT-UHFFFAOYSA-N
Target: Estradiol 17-beta-dehydrogenase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P51658
Assay: Inhibition of mouse liver homogenate 17beta-HSD2 using [3H]-E2 as substrate in presence of NAD+ by radio-HPLC analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 514.51, ALogP 5.44, HBA 6, HBD 2, PSA 107.26, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)Oc2ccc(NC(=O)c3ccc(Cl)cc3)cc2)cc1
InChIKey: YFKNAMFEYNLPMP-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 1624 nM (pChEMBL 5.789999961853027)
Descriptors: MW 401.87, ALogP 4.67, HBA 4, HBD 1, PSA 72.47, QED 0.63
Compound (SMILES): Nc1nc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)nn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: RTBGSWGBOGCQBV-YDZHTSKRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 470.52, ALogP 0.1, HBA 10, HBD 3, PSA 170.82, QED 0.34
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCc1cc(Cc2ccccc2)ccc1OCc1ccccc1.O=C(O)C(F)(F)F
InChIKey: ZUVAIQJRSZUCJK-CZCBIWLKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa-type opioid receptor expressed in CHO cell membranes incubated for 1 hr in shaker by liquid scintillation counting method
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 494.64, ALogP 5.37, HBA 4, HBD 3, PSA 84.58, QED 0.28
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CC1CC(c2cccnc2)=NO1
InChIKey: HQCYTPAXSFPNTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 273.5 nM (pChEMBL 6.559999942779541)
Descriptors: MW 343.36, ALogP 1.42, HBA 6, HBD 0, PSA 88.93, QED 0.84
Compound (SMILES): CCc1cc(Nc2ccc(CC(N)=O)cc2)nc(-c2cccc(Cl)c2)n1
InChIKey: WPXONIAMQOCKBO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human His6-tagged PDE4B1 UCR1 S133D mutant expressed in baculovirus infected Sf9 insect cells using cAMP as substrate preincubated for 5 to 10 mins followed by substrate addition and measured for 10 mins by yeast myokinase/pyruvate kinase/lactate dehydrogenase-coupled fluorescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 366.85, ALogP 4.13, HBA 4, HBD 2, PSA 80.9, QED 0.69
Compound (SMILES): CCOC1Cc2ccccc2[C@]2(CC[C@H](N(C)CC3CCCCC3)CC2)O1
InChIKey: IKMGBUAQTLFZNA-IQEXNZJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 371.57, ALogP 5.27, HBA 3, HBD 0, PSA 21.7, QED 0.7
Compound (SMILES): O=C(O)CN1C(=O)/C(=C/c2cccc(OCCc3ccccc3)c2)SC1=S
InChIKey: STKZJPQZNBVHCZ-ATVHPVEESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Non-competitive inhibition of human full-length GST-fused PTP1B expressed in bacterial expression system assessed as dissociation constant of enzyme-inhibitor complex using pNPP as substrate by Michaelis-Menten plot analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 399.49, ALogP 3.59, HBA 5, HBD 1, PSA 66.84, QED 0.57
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OS(N)(=O)=O)ccc12
InChIKey: YKPBTQFQEANZCI-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of STS in human placental microsome
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 345.38, ALogP 2.27, HBA 5, HBD 1, PSA 99.6, QED 0.73
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: OCVIYTKLKRGXCI-PZENOAITSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Agonist activity at human CCK1R expressed in human 1321N1 cells assessed as IP1 accumulation after 1 hr by HTRF assay
Measurement: EC50 = 0.1622 nM (pChEMBL 9.789999961853027)
Descriptors: MW 1838.06
Compound (SMILES): NCc1ccc(S(=O)(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)s1
InChIKey: FQSIDPMQMUHEMZ-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 386.52, ALogP 1.82, HBA 6, HBD 1, PSA 97.54, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: XESFZDLAWXFOQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 424.93, ALogP 0.82, HBA 6, HBD 3, PSA 143.63, QED 0.62
Compound (SMILES): C[S+]([O-])CCOc1ccccc1C1C(C(=O)C(C)(C)C)=C(O)C(=O)N1c1ccc(-c2ccsc2)cc1
InChIKey: OFHDTCSYYVFYKS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 523.68, ALogP 5.69, HBA 6, HBD 1, PSA 89.9, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1ccc2oc(-c3ccccc3)nc2c1
InChIKey: MEFGMEZNBFFZJC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of human PTPN2 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.33, ALogP 2.87, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): Fc1ccc(N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)c(-c2cccs2)c1
InChIKey: XXBQHKZSOYPBLD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]serotonin reuptake incubated for 15 mins by scintillation counting method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 437.56, ALogP 5.93, HBA 3, HBD 1, PSA 22.27, QED 0.4
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: HDEBPLAFQKXAQF-IFUPQEAVSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of nNOS in Wistar rat cortical homogenates incubated for 30 mins
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 455.61, ALogP 4.47, HBA 4, HBD 4, PSA 95.83, QED 0.28
Compound (SMILES): C=CCCn1cc(-c2cncc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: QAORWPLEPWLSPU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant His-tagged BRD4 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 378.43, ALogP 2.44, HBA 5, HBD 1, PSA 80.22, QED 0.69
Compound (SMILES): C=CS(=O)(=O)N1CCC(CNc2ncnc(N)c2-c2ccc(Oc3ccccc3)cc2)CC1
InChIKey: RABPODAPWDTCJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Enzyme Assay: The following describes a microfluidic, off-chip mobility shift kinase assay used to measure inherent potency of compounds against BTK enzyme. Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent BTK Enzyme Assay IC50. These IC50 values are reported in ranges wherein: A<100 nM, B<1 uM, and C>1 uM.2.5× stocks of full-length human BTK (08-080) from CarnaBio USA, Inc., Natick, Mass., 1.6×ATP and appropriate kinKDR peptide substrate (FITC-AHA-EEPLYWSFPAKKK-NH2) were prepared in kinase reaction buffer consisting of 25 mM MgCl2, 0.015% Brij-35 (30%), 100 mM Hepes, pH 7.5, and 10 mM DTT.5 uL of enzyme buffer and 7.5 uL of ATP/kinKDR peptide substrate mix were added to Matrix (#115304) 384-well, sterile, polypropylene plates (Thermo Fisher Scientific, Hudson, N.H.) with 125 nL of serially diluted compounds prepared in 100% DMSO, and incubated for 90 min. at 27 C. Following the incubation period, reactions were stopped by adding 60 uL stop buffer consisting of 100 mM Hepes, pH 7.5, 0.015% Brij-35 (30%), 0.277% Coating Reagent #3 (Caliper Life Sciences, Mountain View, Calif.), 5% DMSO. Stopped reactions were monitored at −2 PSI, −3000 V/−700 V in a LabChip 3000 plate reader from Caliper Life Sciences, a PerkinElmer Company (Hopkinton, Mass.), and the activity was measured by off-chip mobility shift assay measuring the charge/mass difference between substrate and product resulting from peptide phosphorylation. IC50 and efficacy were determined by plotting log [Inhibitor] vs. % Activity in GeneData Screener (Basel, Switzerland). Compounds described by embodiments of the present invention were assayed using this protocol and the data from the same is recorded in Table 2 within the column labeled: Time Dependent PBMC BTK Enzyme Assay IC50.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 465.58, ALogP 4.12, HBA 7, HBD 2, PSA 110.44, QED 0.51
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)c2ccccc2)c2ccc(Cc3cc4ccccc4o3)cc21.O=C(O)C(F)(F)F
InChIKey: BZFBFEOBEMVLFS-XJEPUKKESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 573.69, ALogP 6.12, HBA 5, HBD 3, PSA 108.8, QED 0.22
Compound (SMILES): Cc1cnn(C(=O)N(C)CCN(C)Cc2ccc(OCc3ccccc3)cc2)c1
InChIKey: RJNSYIJHFKHCTJ-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.5, ALogP 3.8, HBA 5, HBD 0, PSA 50.6, QED 0.59
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(CCN)cc3)ccc12.Cl.Cl
InChIKey: YSBRVMSJTUJLIP-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 277.37, ALogP 3.29, HBA 3, HBD 2, PSA 64.93, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cccc(NCc4ccc(C(=O)Nc5ccccc5N)cc4)c32)cc1
InChIKey: YTEDLDZSZVMYSV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using RHKKAc as substrate by fluorescence assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 528.63, ALogP 4.89, HBA 6, HBD 3, PSA 113.76, QED 0.28
Compound (SMILES): Cn1c(N2CCC3(CC2)COC[C@H]3N)nc2[nH]nc(-c3cccc(Cl)c3Cl)c2c1=O
InChIKey: KOFLHKSEIMZJFM-CYBMUJFWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by Q-patch assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 449.34, ALogP 2.57, HBA 7, HBD 2, PSA 102.06, QED 0.62
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(Cc4cccc(CO[N+](=O)[O-])c4)CC3)cc2oc1=O
InChIKey: NBANFZDFABUAHK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 452.51, ALogP 4.41, HBA 7, HBD 0, PSA 95.05, QED 0.28
Compound (SMILES): Cl.Cl.N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: WYMIWNCCOADJLI-FGJQBABTSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Inhibition of nNOS in Wistar rat cortical homogenates incubated for 30 mins
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 427.55, ALogP 3.69, HBA 4, HBD 4, PSA 95.83, QED 0.34
Compound (SMILES): CN(CCOC(=O)/C=C/C(=O)c1ccc(F)cc1)C(C(=O)NC(C)(C)C)c1ccc(F)cc1
InChIKey: RJGWWNVHLMPYEN-BUHFOSPRSA-N
Target: Thioredoxin reductase 1, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q16881
Assay: Inhibition of TrxR1 (unknown origin) using DTNB as substrate preincubated for 30 mins in presence of insulin followed by substrate addition by colorimetry
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 458.51, ALogP 3.83, HBA 5, HBD 1, PSA 75.71, QED 0.35
Compound (SMILES): CCc1cc(Cl)c(OC)c(N2CCN(CCCCNC(=O)c3cc4ccccc4o3)CC2)c1
InChIKey: NIENYVQCIJZKMD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human dopamine D4.4 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 714 nM (pChEMBL 6.150000095367432)
Descriptors: MW 470.01, ALogP 4.99, HBA 5, HBD 1, PSA 57.95, QED 0.45
Compound (SMILES): O=S(=O)(c1ccc(N2CC(CN3CCC(C4(C5CCCC5)NCCc5ccccc54)CC3)C2)cc1)C1CCCC1
InChIKey: YPKFPYBBBHEOQJ-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 561.84, ALogP 5.78, HBA 5, HBD 1, PSA 52.65, QED 0.46
Compound (SMILES): CC(=O)OC[C@H]1O[C@H](NS(=O)(=O)c2ccc(O)cc2)C=C[C@H]1OC(C)=O
InChIKey: OQMLCDBLTFXKNA-OAGGEKHMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 6630 nM (pChEMBL 5.179999828338623)
Descriptors: MW 385.39, ALogP 0.45, HBA 8, HBD 2, PSA 128.23, QED 0.53