lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1[nH]c2c(N3CCC(N)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: DIPLSSSKOMYGTF-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08357
Assay: Inhibition of human Pit-2 expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 357.77, ALogP 3.34, HBA 4, HBD 2, PSA 81.73, QED 0.82
Compound (SMILES): CC(C)OCC(O)C[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: UJDDGCWBOZHHHS-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 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 352.31
Compound (SMILES): COc1cc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)ccc1Br
InChIKey: XIOGIHBUIABXJF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as potentiation of mitoxantrone-induced cell growth inhibition after 72 hrs by MTT assay
Measurement: EC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 466.34, ALogP 5.83, HBA 6, HBD 1, PSA 65.5, QED 0.39
Compound (SMILES): Cc1nnn2c1-c1ccccc1N(c1ccccc1)C(=O)C2
InChIKey: GVYLUNMYJIQLNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.33, ALogP 2.93, HBA 4, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccccc1)c1ncc[nH]1
InChIKey: ZYTOTYXABPGGHD-PDWGEAQMSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 450.5, ALogP 3.78, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NC2CCCCCCC2)cc1Cl
InChIKey: IBXZMQXWKGWYDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant N-terminal His-tagged human carbonic anhydrase 7 (3 to 264 residues) expressed in Escherichia coli BL21 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 360.86, ALogP 3.21, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)NO
InChIKey: AIUHSHXJFPMLPM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 (1 to 482 residues) expressed in sf21 cells using RHK-K(Ac)-AMC as substrate by fluorimetric assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 411.46, ALogP 2.34, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
InChIKey: HDJBGURZVALLMD-KWQFAZJVSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of GST-tagged human GST-tagged CDK7/CycH/MAT1 (04 to 108 residues) using kinase tracer 236 probe incubated for 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): CCc1nn2c(C(F)(F)F)cc(C)nc2c1-c1cc(F)c(OC(F)F)cc1F
InChIKey: SDDZGCNKTOUMEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 407.29, ALogP 5.17, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): O=C(O)C(F)(F)F.O=C1C2=C(C3=NCCc4c[nH]c1c43)C1(C=CN2)C=C(Br)C(O)C(Br)=C1
InChIKey: VWVMXLKFSHMROH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using acetylthiocholine iodide as substrate measured over 5 mins by Dixon plot analysis
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 463.13, ALogP 2.85, HBA 4, HBD 3, PSA 77.48, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2
InChIKey: HMFPNGCVUHYYTQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 431.53, ALogP 4.96, HBA 5, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F
InChIKey: NYBZCKAQIIPSDS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 = 24700 nM (pChEMBL 4.610000133514404)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)s1
InChIKey: PQQMAFNMWIPSME-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 256.33, ALogP 3.53, HBA 4, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCCCCCCOc1cccc(/C=C2\N=C3SCCCN3C2=O)c1
InChIKey: CCXPWLGMUNRHCH-CLCOLTQESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.63, ALogP 6, HBA 5, HBD 0, PSA 51.13, QED 0.32
Compound (SMILES): O=c1cc(OCCOc2ncccc2Cl)ccn1-c1ccc(F)cc1
InChIKey: QFAYLSHTEBNWAR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Positive allosteric modulation of rat mGlu5 receptor expressed in HEK293A cells assessed as increase in glutamate induced-calcium mobilization preincubated for 2.3 mins followed by glutamate addition measured for 1.9 mins by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 360.77, ALogP 3.48, HBA 5, HBD 0, PSA 53.35, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: FEWZFWICBIRTLY-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 25 mins in presence of ATP
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 391.43, ALogP 2.84, HBA 7, HBD 3, PSA 99.61, QED 0.45
Compound (SMILES): C=C1CC[C@H]2[C@@](C)(CCC(=O)[C@@]2(C)CO)[C@@H]1C/C=C1/C(=O)OC[C@@H]1OC(C)=O
InChIKey: QKPNUXQYVKDLSB-LNVWOYOMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of NF-kappaB stimulated STAT3 activation in human HeLa cells incubated with NF-kappaB for 16 hrs followed by compound addition measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 2.74, HBA 6, HBD 1, PSA 89.9, QED 0.45
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4cc(Br)ccc4OC(F)(F)F)cc3)c12
InChIKey: DSRUNANRDDLTEB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of VEGFR3 (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 522.35, ALogP 6.28, HBA 4, HBD 4, PSA 87.99, QED 0.24
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCSCC3)cc2)[C@H]1NC(C)=O
InChIKey: KOPUNECGAWGGRL-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 65.93 nM (pChEMBL 7.179999828338623)
Descriptors: MW 475.66, ALogP 3.19, HBA 6, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc21
InChIKey: ILXFYIOJPFUYGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length His-tagged human BLK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 433.47, ALogP 4, HBA 5, HBD 1, PSA 83.88, QED 0.34
Compound (SMILES): CC[C@H](C)[C@@H](OC(=O)/C=C\c1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
InChIKey: BLBGDRJUWRFEDQ-QPAOXQKGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Antagonist activity at human SSTR3 expressed in HEK293 cells assessed as [Tyr1]-somatostatin 14-induced beta-arrestin recruitment pre-incubated for 30 mins before [Tyr1]-somatostatin 14 stimulation for 90 or 180 mins by chemiluminescence method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 887.09, ALogP 3.38, HBA 10, HBD 2, PSA 192.04, QED 0.15
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: AYQXKPMEHPZRKR-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human His-tagged TrkB catalytic domain (526 to 838 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 9.37 nM (pChEMBL 8.029999732971191)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QGZAUUKJIJZEAS-MQLGQBSPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-glycoprotein mediated multidrug resistance in human KBV cells assessed as reversal of resistance to vincristine-induced cytotoxicity by measuring vincristine IC50 at 10 uM measured after 72 hrs by MTT assay
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 596.86, ALogP 8.01, HBA 5, HBD 1, PSA 72.31, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)c1
InChIKey: COWVAFPFSREMEQ-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.43, ALogP 4.05, HBA 5, HBD 2, PSA 92.67, QED 0.35
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N)nc6)cc5c43)cc21
InChIKey: GXANJKDFGYJBEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of recombinant full length His-tagged human BLK expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.51, ALogP 4.26, HBA 6, HBD 1, PSA 94.11, QED 0.32
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: VRNKURBMQYBXHO-HKWRFOASSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.94, ALogP 4.86, HBA 5, HBD 0, PSA 51.13, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc([Se][Se]c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HSNPAACMOXRSQS-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 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 470.29
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(Cl)c1
InChIKey: OQJMIPYHRMQITD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7BR expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 7139 nM (pChEMBL 5.150000095367432)
Descriptors: MW 369.9, ALogP 3.67, HBA 5, HBD 1, PSA 45.98, QED 0.76
Compound (SMILES): CC#CC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: SYXVSYLKIVCGJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 288.23
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)o1
InChIKey: ZFPTUUGWUFAHTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BCFLPZAGISXMLR-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured malate dehydrogenase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(-c2ccno2)cc1
InChIKey: BKZJCILNXHNLCP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK1 expressed in HEK293 cells at -75 mV holding potential by whole cell patch clamp method
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 452.5, ALogP 2.51, HBA 8, HBD 2, PSA 132.01, QED 0.44
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: VDOUVRSQYYECKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase IX catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 336.08
Compound (SMILES): c1ccc(CN2Cc3ccc(N4CCOCC4)cc3C2)cc1
InChIKey: LWZFMJZOOLLWCB-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]-Rauwolscine from human adrenergic alpha2C receptor expressed in stable MDCK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 2466 nM (pChEMBL 5.610000133514404)
Descriptors: MW 294.4, ALogP 3.04, HBA 3, HBD 0, PSA 15.71, QED 0.87
Compound (SMILES): COc1cc(CN2CCN(c3cccc(CCC(=O)N4Cc5cnn(C)c5Nc5ccccc54)c3)CC2)cc(OC)c1
InChIKey: HNYHLGSKADMCNE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OTR expressed in HEK293 cells assessed as inhibition of agonist-induced IP1 accumulation preincubated for 30 mins followed by agonist addition measured after 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc2c(c1)N(C(=O)Cn1cccn1)CC2)c1ccccc1
InChIKey: HEKLHRGCBLROOS-DQSJHHFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of recombinant PDGFRbeta (unknown origin) by off-chip mobility shift assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 519.56, ALogP 4.19, HBA 7, HBD 2, PSA 105.56, QED 0.29
Compound (SMILES): Cc1[nH]c2c(N3CCC4(CCNC4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: ZFSDZECFUXGARZ-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08357
Assay: Inhibition of human Pit-2 expressed in HEK293 cells coexpressing tetracyclin assessed as reduction in uptake of 33P-radiolabeled Pi incubated for 20 to 30 mins prior to substrate addition
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.82, ALogP 3.52, HBA 4, HBD 2, PSA 84.81, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)ccc1Cl
InChIKey: UCZZJUGLIGIMRC-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 625.49, ALogP 6.37, HBA 9, HBD 2, PSA 161.51, QED 0.15
Compound (SMILES): O=C(Nc1cc(-c2ccc(O)cc2)cc2[nH]ncc12)c1ccccn1
InChIKey: OVFDOYSALNWSNU-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 PIP2 as substrate pretreated for 15 mins followed by substrate addition measured after 1 hr
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 330.35, ALogP 3.58, HBA 4, HBD 3, PSA 90.9, QED 0.54
Compound (SMILES): O=C1/C(=C/c2cccc(OCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: AIGWIEWLFLLFAA-RGEXLXHISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 414.91, ALogP 4.47, HBA 5, HBD 0, PSA 51.13, QED 0.52
Compound (SMILES): CNCC(O)COc1ccc(S(=O)(=O)NC(C)(C)C)cc1.Cl
InChIKey: ZGIQZWXRAAZMKS-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [3H]-CGP12177 from human beta1 ADR expressed in HEK293T cell membranes after 90 mins by scintillation counting
Measurement: Ki = 13489.63 nM (pChEMBL 4.869999885559082)
Descriptors: MW 316.42, ALogP 0.72, HBA 5, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(C[Se]c2ccccc2)cc1
InChIKey: IZFQLLOHBXEILG-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 326.28
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1NC1CCCCCCC1
InChIKey: RDMRYOCVRCBAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant full-length human carbonic anhydrase 2 expressed in Escherichia coli assessed as intrinsic Kd in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 359.88, ALogP 2.61, HBA 4, HBD 3, PSA 115.28, QED 0.77
Compound (SMILES): CCOc1cc(NS(C)(=O)=O)c(OCC)cc1CNC(=O)Nc1ccc(OCC)c(C(=O)Nc2ccc(C)cc2)c1
InChIKey: JDNCJZHDKRCMPJ-UHFFFAOYSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRalpha ligand binding domain expressed in HEK293 cells assessed as inhibition of transcriptional activity after 48 hrs by luciferase reporter gene assay
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 584.7, ALogP 5.14, HBA 7, HBD 4, PSA 144.09, QED 0.22
Compound (SMILES): C[C@@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: KRTIYQIPSAGSBP-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human SKOV3 assessed as reduction in kynurenine production
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 410.92, ALogP 6.58, HBA 2, HBD 1, PSA 41.99, QED 0.53
Compound (SMILES): CC(C)N(C)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIKey: VNLTWJIWEYPBIF-KMSLUKAPSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.76, ALogP 7.15, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): N[C@@H](C(=O)O)[C@H](OCC1CC1)C(=O)O
InChIKey: RVJYCFNGLZRMAA-RITPCOANSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of human EAAT2 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 4 mins by scintillation counting method
Measurement: IC50 = 74131.02 nM (pChEMBL 4.130000114440918)
Descriptors: MW 203.19, ALogP -0.72, HBA 4, HBD 3, PSA 109.85, QED 0.53
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc(-c2sc(NC(=O)[C@@H](N)C(C)C)nc2C)cnc1Cl
InChIKey: BRHYDYVHLAHDCZ-KRWDZBQOSA-N
Target: Phosphatidylinositol 4-phosphate 3-kinase C2 domain-containing subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O00443
Assay: Inhibition of N-terminal GST-tagged recombinant human PIK3C2A catalytic domain expressed in Baculovirus expression system using PI as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr in presence of 50 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 2675 nM (pChEMBL 5.570000171661377)
Descriptors: MW 494.04, ALogP 4.2, HBA 7, HBD 3, PSA 127.07, QED 0.42
Compound (SMILES): Cc1nnn2c1-c1ccc(C(N)=O)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: VQOLNDHLOBZXNA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25440
Assay: Binding Assay: BRD binding and inhibition was assessed by measuring the interaction of biotinylated acetyl-histone H4 peptide (Anaspec #64989) with the BRD target protein utilising AlphaScreen® technology (Perkin Elmer). In a white 384-well low volume plate (Greiner #784076), 100 nL of compound series in DMSO (0.5% final concentration) was added to the BRD target protein (80 nM final). After 30 min incubation at RT, H4 peptide was added to a final concentration of 2.5 nM. AlphaScreen streptavidin donor beads and AlphaScreen nickel chelate acceptor beads were added to a final concentration of 10 ug/mL each and allowed to incubate in a darkened environment for 1 h at RT. Plates were read on an EnVision plate reader (Perkin Elmer) and IC50's calculated using a four parameter non-linear curve fit.These conditions are identical for all BRDs screened except BRD2D2 which uses 160 nM protein and 1.25 nM peptide.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 353.81, ALogP 3.16, HBA 5, HBD 1, PSA 77.04, QED 0.77
Compound (SMILES): Cl.Cl.Cl.Cl.NCC#Cc1cnccc1-c1cncnc1
InChIKey: OMRBQKCXYKBYSV-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 210.24, ALogP 0.85, HBA 4, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): CCc1ccncc1-c1ccc(CN)s1.Cl.Cl
InChIKey: NJQCWEINBOSPQA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 218.32, ALogP 2.83, HBA 3, HBD 1, PSA 38.91, QED 0.86
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)o1)C(=O)NC1CC1
InChIKey: LENRMCXMTAUWPF-QHCPKHFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of recombinant human MMP9 using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 506.63, ALogP 3.84, HBA 6, HBD 3, PSA 117.09, QED 0.3
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N(CC)CC)cc2)[C@H]1NC(C)=O
InChIKey: UZBXSWYPESBGCC-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/PuertoRico/8/1934(H1N1)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 445.6, ALogP 3.48, HBA 5, HBD 3, PSA 90.9, QED 0.46
Compound (SMILES): Cc1nnn2c1-c1ccc(Cn3cccn3)cc1N(c1ccc(Cl)cc1)CC2
InChIKey: BALJMSOPRQWRAP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human His-tagged Brd4 bromodomain 2 expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of biotinylated acetyl-histone H4 peptide and measured after 1 hr by AlphaScreen assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 390.88, ALogP 4.3, HBA 6, HBD 0, PSA 51.77, QED 0.52
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CNc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: RTJBFYZLSRSBJA-NRFANRHFSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 expressed in Escherichia coli using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.53, ALogP 2.77, HBA 6, HBD 4, PSA 129.12, QED 0.39
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: ZGPDKMFDIXAZOL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 282.11
Compound (SMILES): COc1cccc(-c2ccc3c(c2)CCN(Cc2ccccc2)C3)c1
InChIKey: BDECJFBHDUVJRU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-Prazosin from human adrenergic alpha1A receptor after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3133 nM (pChEMBL 5.5)
Descriptors: MW 329.44, ALogP 4.92, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1cccc(C(F)(F)F)c1
InChIKey: OSSHJBCORFVSES-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 614.05, ALogP 6.83, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Cl
InChIKey: KRIUYRKSVUBELV-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant N-terminal His6-tagged human carbonic anhydrase 5B (40 to 317 residues) expressed in Escherichia coli Rosetta 2 (DE3) strain in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 83.3 nM (pChEMBL 7.079999923706055)
Descriptors: MW 325.22, ALogP 2.17, HBA 3, HBD 2, PSA 89.26, QED 0.81
Compound (SMILES): Oc1ccc2c(c1F)CCCC(c1ccc(OC(F)F)cc1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIKey: GQXDOOQZYUMRGG-QFIPXVFZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at recombinant human His6-tagged ERalpha LBD (298 to 554 residues) D538G mutant expressed in Escherichia coli assessed as inhibition of estradiol-induced fluorescein-labeled PGC1alpha coactivator peptide binding after overnight incubation by Lantascreen TR-FRET assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 559.58, ALogP 7.38, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): CNCC(O)COc1ccc(S(N)(=O)=O)cc1.Cl
InChIKey: ZPHJCUAYKOFWCH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from human beta2 ADR expressed in HEK293T cell membrane after 90 mins by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 260.31, ALogP -0.71, HBA 5, HBD 3, PSA 101.65, QED 0.63
Compound (SMILES): Cl.Cl.Cl.NCC#Cc1cnccc1-c1ccncc1
InChIKey: WBQMDXVBCUXUQC-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 209.25, ALogP 1.45, HBA 3, HBD 1, PSA 51.8, QED 0.72
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccc(F)cc3)c2)N=C2SCCCN12
InChIKey: XEAXSXZMJKZJSE-PDGQHHTCSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.43, ALogP 4.08, HBA 4, HBD 0, PSA 41.9, QED 0.76
Compound (SMILES): Cc1[nH]c2c(N3CCC(N)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: DIPLSSSKOMYGTF-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Displacement of (C[3H]3) from NaPi2a (unknown origin) expressed in HEK293 cell membranes coexpressing tetracyclin after 1 hr by scintillation counting method
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 357.77, ALogP 3.34, HBA 4, HBD 2, PSA 81.73, QED 0.82
Compound (SMILES): COc1cc(Nc2nc(-c3ccc(OC)c(OC)c3)nc3ccccc23)ccc1Br
InChIKey: XIOGIHBUIABXJF-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Activation of ABCG2 ATPase activity (unknown origin) expressed in baculovirus infected high5 cell membranes after 20 mins by ascorbic acid ammonia molybdate reaction based colorimetric assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 466.34, ALogP 5.83, HBA 6, HBD 1, PSA 65.5, QED 0.39
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccccc3)cc2/C1=C(\c1ccccc1)c1ncc[nH]1
InChIKey: ZYTOTYXABPGGHD-PDWGEAQMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition measured after 10 mins by LC-MS/MS analysis
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 450.5, ALogP 3.78, HBA 4, HBD 4, PSA 107.11, QED 0.34
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)O)c(NC2CCCCCCC2)cc1Cl
InChIKey: IBXZMQXWKGWYDC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 (38 to 414 residues) expressed in 293-F cells in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 360.86, ALogP 3.21, HBA 4, HBD 3, PSA 109.49, QED 0.76
Compound (SMILES): O=C(CCCCCN1C(=O)c2cccc3c(N4CCOCC4)ccc(c23)C1=O)NO
InChIKey: AIUHSHXJFPMLPM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 411.46, ALogP 2.34, HBA 6, HBD 2, PSA 99.18, QED 0.31
Compound (SMILES): Cn1cc(-c2ccc(N(C(=O)NCc3ccccc3)[C@H]3CC[C@H](Nc4ccc(C#N)cn4)CC3)cc2)ccc1=O
InChIKey: HDJBGURZVALLMD-KWQFAZJVSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of GST-tagged human CDK2/CCNA2 (04 to 103 residues) pre-incubated for 5 mins before addition of histone H1 substrate and [gamma-33P]ATP and measured after 20 mins by radiometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.65, ALogP 5.46, HBA 6, HBD 2, PSA 103.05, QED 0.33
Compound (SMILES): CCc1nn2c(C(F)(F)F)cc(C)nc2c1-c1cc(F)c(OC(F)F)cc1F
InChIKey: SDDZGCNKTOUMEI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 407.29, ALogP 5.17, HBA 4, HBD 0, PSA 39.42, QED 0.56
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(CC1C=CN(Cc3ccccc3)C=C1C(C)=O)CC2
InChIKey: HMFPNGCVUHYYTQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's method
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 431.53, ALogP 4.96, HBA 5, HBD 0, PSA 55.84, QED 0.62
Compound (SMILES): COc1ccc(-c2c(C)nn3c(C(F)(F)F)cc(C)nc23)c(F)c1F
InChIKey: NYBZCKAQIIPSDS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 15 mins followed by NADPH addition measured after 8 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.28, ALogP 4.32, HBA 4, HBD 0, PSA 39.42, QED 0.64
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccoc2)s1
InChIKey: PQQMAFNMWIPSME-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 256.33, ALogP 3.53, HBA 4, HBD 1, PSA 52.05, QED 0.78
Compound (SMILES): Cc1cccc(C)c1OCCCCCCOc1cccc(/C=C2\N=C3SCCCN3C2=O)c1
InChIKey: CCXPWLGMUNRHCH-CLCOLTQESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 464.63, ALogP 6, HBA 5, HBD 0, PSA 51.13, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1
InChIKey: FEWZFWICBIRTLY-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant HDAC2 (unknown origin) using (Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1704 nM (pChEMBL 5.769999980926514)
Descriptors: MW 391.43, ALogP 2.84, HBA 7, HBD 3, PSA 99.61, QED 0.45
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=S)Nc4cc(Br)ccc4OC(F)(F)F)cc3)c12
InChIKey: DSRUNANRDDLTEB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 522.35, ALogP 6.28, HBA 4, HBD 4, PSA 87.99, QED 0.24
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(N3CCSCC3)cc2)[C@H]1NC(C)=O
InChIKey: KOPUNECGAWGGRL-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/duck/Guangdong/674/2014(H5N6)) neuraminidase activity using 4-MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 to 60 mins by chemiluminescence assay
Measurement: IC50 = 363.57 nM (pChEMBL 6.440000057220459)
Descriptors: MW 475.66, ALogP 3.19, HBA 6, HBD 3, PSA 90.9, QED 0.48
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6cn[nH]c6)cc5c43)cc21
InChIKey: ILXFYIOJPFUYGX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 433.47, ALogP 4, HBA 5, HBD 1, PSA 83.88, QED 0.34
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2cnccn12
InChIKey: AYQXKPMEHPZRKR-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of recombinant human His-tagged TrkC cytoplasmic domain (510 to 825 residues) expressed in baculovirus using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCc3ccccc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6nccnc6[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: QGZAUUKJIJZEAS-MQLGQBSPSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-glycoprotein mediated multidrug resistance in human MCF-7T cells assessed as reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 5 uM measured after 72 hrs by MTT assay
Measurement: IC50 = 12.99 nM (pChEMBL 7.889999866485596)
Descriptors: MW 596.86, ALogP 8.01, HBA 5, HBD 1, PSA 72.31, QED 0.29
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)ccc3cnc4ccc(-c5cn[nH]c5)cc4c32)c1
InChIKey: COWVAFPFSREMEQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Binding Assay: DiscoverX binding assays were performed according to published methods (Fabian et al., Nat. Biotechnol. 23, 329-36 (2005); Davis et al., Nat. Biotechnol. 29, 1046-51 (2011)). Compounds that bind an active site of a protein (e.g., a kinase, such as BMX, BLK, BTK, JAK3, EGFR(T790M), ITK, TEC, mTOR, or mTORC1) and directly (sterically) or indirectly (allosterically) prevent protein binding to the immobilized ligand, will reduce the amount of protein captured on a solid support. Conversely, compounds that do not bind the protein have no effect on the amount of protein captured on the solid support. Screening hits are identified by measuring the amount of protein captured in test versus control samples by using a quantitative, precise, and ultra-sensitive qPCR method that detects the associated DNA label. In a similar manner, dissociation constants (Kd's) for compound-protein interactions are calculated by measuring the amount of protein captured on the solid support as a function of the test compound concentration.
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.43, ALogP 4.05, HBA 5, HBD 2, PSA 92.67, QED 0.35
Compound (SMILES): C=CC(=O)N1CCc2ccc(-n3c(=O)ccc4cnc5ccc(-c6ccc(N)nc6)cc5c43)cc21
InChIKey: GXANJKDFGYJBEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant GST-tagged human JAK3 expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 5640 nM (pChEMBL 5.25)
Descriptors: MW 459.51, ALogP 4.26, HBA 6, HBD 1, PSA 94.11, QED 0.32
Compound (SMILES): O=C1/C(=C/c2cccc(OCCCOc3ccc(Cl)cc3)c2)N=C2SCCCN12
InChIKey: VRNKURBMQYBXHO-HKWRFOASSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 428.94, ALogP 4.86, HBA 5, HBD 0, PSA 51.13, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc([Se][Se]c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: HSNPAACMOXRSQS-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Inhibition of human carbonic anhydrase 5B after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 470.29
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1Cc1cccc(Cl)c1
InChIKey: OQJMIPYHRMQITD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-Raclopride from human dopamine D2L receptor expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 2941 nM (pChEMBL 5.53000020980835)
Descriptors: MW 369.9, ALogP 3.67, HBA 5, HBD 1, PSA 45.98, QED 0.76
Compound (SMILES): CC#CC[Se]c1ccc(S(N)(=O)=O)cc1
InChIKey: SYXVSYLKIVCGJW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human carbonic anhydrase 7 after 15 mins by stopped flow carbon dioxide hydration assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 288.23
Compound (SMILES): Cl.Cl.NCc1ccc(-c2cnccc2-c2ccco2)o1
InChIKey: ZFPTUUGWUFAHTF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using omeprazole as substrate preincubated for 5 mins followed by addition of NADPH-regenerating system and measured after 15 mins by UPLC-MS analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 240.26, ALogP 3.06, HBA 4, HBD 1, PSA 65.19, QED 0.76
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: BCFLPZAGISXMLR-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/ES-mediated refolding of the denatured rhodanese
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 648.49, ALogP 7.48, HBA 7, HBD 2, PSA 118.37, QED 0.19
Compound (SMILES): Cc1ccc(C(=O)NCc2cn(C)nn2)cc1S(=O)(=O)Nc1ccc(-c2ccno2)cc1
InChIKey: BKZJCILNXHNLCP-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK1 expressed in HEK293 cells after 20 mins by Thallos-AM dye based fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.5, ALogP 2.51, HBA 8, HBD 2, PSA 132.01, QED 0.44
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc2c(c1)B(O)OC2
InChIKey: VDOUVRSQYYECKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase XII catalytic domain assessed as inhibition constant incubated for 15 to 360 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 336.08
Compound (SMILES): c1ccc(CN2Cc3ccc(N4CCOCC4)cc3C2)cc1
InChIKey: LWZFMJZOOLLWCB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: TBD: TBD
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 294.4, ALogP 3.04, HBA 3, HBD 0, PSA 15.71, QED 0.87
Compound (SMILES): COc1cc(CN2CCN(c3cccc(CCC(=O)N4Cc5cnn(C)c5Nc5ccccc54)c3)CC2)cc(OC)c1
InChIKey: HNYHLGSKADMCNE-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human vasopressin V1a receptor expressed in HEK293 cells assessed as inhibition of vasopressin-induced IP1 accumulation preincubated for 30 mins followed by vasopressin addition measured after 1 hr by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 566.71, ALogP 4.98, HBA 8, HBD 1, PSA 75.1, QED 0.32
Compound (SMILES): Cc1[nH]c2c(N3CCC4(CCNC4=O)CC3)c(C#N)c(C(F)(F)F)nc2c1Cl
InChIKey: ZFSDZECFUXGARZ-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q06495
Assay: Displacement of (C[3H]3) from NaPi2a (unknown origin) expressed in HEK293 cell membranes coexpressing tetracyclin after 1 hr by scintillation counting method
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 411.82, ALogP 3.52, HBA 4, HBD 2, PSA 84.81, QED 0.75
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc3oc(-c4ccc(NS(=O)(=O)c5ccc(Cl)s5)cc4)nc3c2)ccc1Cl
InChIKey: UCZZJUGLIGIMRC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 625.49, ALogP 6.37, HBA 9, HBD 2, PSA 161.51, QED 0.15