lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=Cc1csc(-c2ccccc2O)n1
InChIKey: KQXPEMHRIDDMQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity to 5-HT1D receptor (unknown origin) by radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 205.24, ALogP 2.33, HBA 4, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CCn1cc(Nc2nc(N)nc(-c3cccc(-n4ccc5cc(C6CC6)cc(F)c5c4=O)c3CO)n2)cc1C#N
InChIKey: YRDMGLSTJWMOGG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by patch clamp method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 536.57, ALogP 4.37, HBA 10, HBD 3, PSA 147.67, QED 0.28
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)NO)cc4OC)ccc3OCC)nc12
InChIKey: AJYPACHRWFLJSI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 491.55, ALogP 3.39, HBA 8, HBD 3, PSA 131.36, QED 0.24
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N[C@H]1CC[C@H](Oc2ccc(O)cc2)CC1
InChIKey: FTVGDRKKJVKLHA-SAZUREKKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Competitive inhibition of human recombinant soluble epoxide hydrolase expressed in baculovirus-infected High Five cells S9 fraction using varying CMNPC substrate levels by fluorescence based assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 410.39, ALogP 4.8, HBA 4, HBD 3, PSA 79.82, QED 0.66
Compound (SMILES): CC(=O)Nc1cn2cc(-c3cc(NC(=O)c4cccc(Cl)c4)ccc3C)ccc2n1
InChIKey: SRQFAPOIRHMKQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 418.88, ALogP 5.17, HBA 4, HBD 2, PSA 75.5, QED 0.48
Compound (SMILES): CC(C)(C)Oc1ccc(S(C)(=O)=O)cc1C(=O)N1Cc2cn(-c3ccccc3F)nc2C1
InChIKey: QQHKFFYXYXEBIW-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28572
Assay: Inhibition of GlyT1 in primary rat cortical neurons assessed as reduction in [14C]glycine uptake after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 457.53, ALogP 3.75, HBA 6, HBD 0, PSA 81.5, QED 0.6
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(Br)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: BUBIRDGMXHNBKV-JCNLHEQBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST/His6-fused recombinant human FLT3 (R571 to S993 residues) D835Y mutant expressed in Sf9 insect cells using poly (Ala,Glu,Lys,Tyr) 6:2:5:1 hydrobromide as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 470.42, ALogP 5.13, HBA 7, HBD 3, PSA 93.68, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=[Se])Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: QXZHBTKZNJXXJP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 450.34
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC(O)CN)C2)c1
InChIKey: IIIBTAZKWKWKNG-HFSRXPFLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 expressed in Escherichia coli co-expressing CYP-reductase using diethoxyfluorescein as substrate measured after 10 mins by fluorescence assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 529.65, ALogP 3.33, HBA 6, HBD 4, PSA 125.12, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CN)C(=O)N[C@@H](CC1CCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C
InChIKey: OZMVXMXDHRNIGU-YADAZJFLSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 846.13, ALogP 1.18, HBA 9, HBD 6, PSA 232.45, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1ccc([C@@H]2CC[C@@H](c3ccc(NC(=O)[C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)cc3)N2c2ccc([Si](C)(C)C)cc2)cc1)C(C)C
InChIKey: VFBCVEYOCNQRFL-KHVQSSSXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 6a infected in human HuH7 replicon cells expressing HCV genotype 1b chimeric replicon assessed as reduction in viral replication after 3 days by luciferase reporter gene assay
Measurement: EC50 = 1.411 nM (pChEMBL 8.850000381469727)
Descriptors: MW 910.2
Compound (SMILES): COc1cc(C(=O)NC2=CCN(C)C=C2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: LBXYVUXGPFEVSI-QGZVFWFLSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 503.61, ALogP 3.42, HBA 8, HBD 2, PSA 102.93, QED 0.62
Compound (SMILES): Cc1nc(Nc2ncc(F)c(-c3cc(F)c4nc5n(c4c3)C(C)(C)CC5)n2)ccc1CN1CCN(C)CC1
InChIKey: OGSBFBXJSCWWMC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of recombinant human full length CDK6 expressed in baculovirus infected Sf9 insect cells using histone H1 substrate after 90 mins by ADP-Glo assay
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 518.62, ALogP 4.65, HBA 8, HBD 1, PSA 75, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CC(=O)N(S(=O)(=O)c3ccc(C)cc3)CC2=O)cc1
InChIKey: DAFVMWVFXRJGCI-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescence analysis
Measurement: IC50 = 86.74 nM (pChEMBL 7.059999942779541)
Descriptors: MW 422.48, ALogP 1.05, HBA 6, HBD 0, PSA 108.9, QED 0.73
Compound (SMILES): CCn1c(=O)c(-c2cc(NC(=O)Nc3ccccc3)c(F)cc2Br)cc2cnc(NC)cc21
InChIKey: CEFJVGZHQAGLHS-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (delta 560 to 576 residues) deletion/V654A double mutant autophosphorylation at Y703 in human GIST-430/654 harboring KIT (delta 560 to 576 residues) deletion mutation at exon 11 and imatinib resistance mutation V654A in exon 13
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 510.37, ALogP 5.67, HBA 5, HBD 3, PSA 88.05, QED 0.32
Compound (SMILES): COCCOc1cc(F)c2c(Nc3ccc(NC(=O)Cn4cc(C(C)C)nn4)cc3)ncnc2c1
InChIKey: FLJOFQUXYAWOPE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 479.52, ALogP 3.89, HBA 9, HBD 2, PSA 116.08, QED 0.33
Compound (SMILES): Cn1cnc(-c2cnc(N)c(O[C@H]3CN(C(=O)Cc4ccc(OC(F)(F)F)cc4)CC3(F)F)c2)c1
InChIKey: KOLTWFNXRNPPPE-SFHVURJKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch express assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 497.42, ALogP 3.43, HBA 7, HBD 1, PSA 95.5, QED 0.52
Compound (SMILES): COc1cc2c(cc1-c1cnn3ccc(-c4ccnc5[nH]ccc45)cc13)CNC2
InChIKey: BKSVZHDDIIUZBB-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of full-length N-terminal GST-fused human PKC-epsilon expressed in baculovirus expression system using (5FAM) RFARKGSLRQKNV as substrate after 60 mins by caliper assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 381.44, ALogP 4.16, HBA 5, HBD 2, PSA 67.24, QED 0.49
Compound (SMILES): O=C(N1CCC(=C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)n1cncn1
InChIKey: TYQVLGJXZHUWNZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL
Measurement: IC50 = 0.562 nM (pChEMBL 9.25)
Descriptors: MW 432.44, ALogP 3.3, HBA 8, HBD 0, PSA 87.94, QED 0.61
Compound (SMILES): CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)c1ccc(-c2ccccc2)c(F)c1
InChIKey: GDICZDBXVAHLCC-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 717.7 nM (pChEMBL 6.139999866485596)
Descriptors: MW 398.46, ALogP 3.88, HBA 3, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): O=C1C(c2cccc3ccccc23)Oc2cc3c(cc2N1Cc1ccccc1)OCO3
InChIKey: HNIHYZBFBQHXAH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Non-competitive inhibition of recombinant human His-tagged GSK3beta using GS-2 peptide as substrate in presence of [33P]gamma-ATP after 15 mins by microbeta counting method
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 409.44, ALogP 5.24, HBA 4, HBD 0, PSA 48, QED 0.46
Compound (SMILES): C=CC(=O)N1CC[C@]2(C1)C[C@H](n1c(NC(=O)c3ccc(-c4cnco4)s3)nc3cc(CN[C@H]4CC[C@H](O)CC4)ccc31)C2
InChIKey: UNSFWPUQRXYWKE-ZFFIFNTCSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using fluorescently labeled peptide as substrate after 3 hrs by microfluidic mobility shift assay
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 600.75, ALogP 5.14, HBA 9, HBD 3, PSA 125.52, QED 0.24
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(N[C@H](C)c3ccccn3)c12
InChIKey: UJQGMCKJOYFQAO-GFCCVEGCSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 414.47, ALogP 4.96, HBA 7, HBD 2, PSA 101.75, QED 0.42
Compound (SMILES): Cc1nc2c(F)cc(-c3cc(Nc4cnc(CN5CCN(C6CCCC6)CC5)cn4)ncn3)cc2n1C(C)C
InChIKey: LNUMMPBBRBTMNM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 (unknown origin) using U-light as substrate preincubated for 1 hr followed by EDTA addition measured after 1 hr by LANCE Ultra kinase assay
Measurement: IC50 = 100.5 nM (pChEMBL 7)
Descriptors: MW 529.67, ALogP 5.12, HBA 9, HBD 1, PSA 87.89, QED 0.35
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CC(N(C)S(C)(=O)=O)C2)n1
InChIKey: YRYDWMNUGPRPIX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 524.55, ALogP 1.07, HBA 11, HBD 0, PSA 118.81, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccc(NC(=O)/C=C/CN(C)C)cc2)n1
InChIKey: KSJZGAARSPDRCW-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 552.08, ALogP 4.48, HBA 9, HBD 2, PSA 95.09, QED 0.35
Compound (SMILES): CN1CCN(c2cc(Nc3cc(-c4cccc(F)c4)[nH]n3)nc(Sc3ccccc3)n2)CC1
InChIKey: NIYBCVRMZHPXIV-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Antagonist activity at C-terminal PK-fused human full length TrkA assessed as inhibition of betaNGF-induced protein binding to Shc1-EA by beta-galactosidase reporter assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 461.57, ALogP 4.65, HBA 7, HBD 2, PSA 72.97, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Cn2cnc(-c3ccccc3)c2-c2ccccc2)ccc1Cl
InChIKey: OFPBAPQNOPKYNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 (1 to 260 residues) expressed in Escherichia coli BL21 (DE3) assessed as intrinsic dissociation constant in presence of ANS by fluorescent thermal shift assay
Measurement: Kd = 1225 nM (pChEMBL 5.909999847412109)
Descriptors: MW 451.94, ALogP 4.4, HBA 5, HBD 1, PSA 95.05, QED 0.44
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]c(=O)cnc34)cc2F)n(-c2ccccc2)n1
InChIKey: KYYKGSDLXXKQCR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type B-Raf (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 513.53, ALogP 5.38, HBA 7, HBD 3, PSA 126.82, QED 0.29
Compound (SMILES): COc1ccc2cc(C(C)C(=O)NCCc3ccc(S(N)(=O)=O)cc3)ccc2c1
InChIKey: VNUYSUSGHSAXEW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6028 nM (pChEMBL 5.21999979019165)
Descriptors: MW 412.51, ALogP 2.96, HBA 4, HBD 2, PSA 98.49, QED 0.62
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: ZSHSEWWPKNLRHP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 mAChR expressed in CHO cells assessed as inhibition of oxotremorine M-stimulated calcium influx preincubated for 10 mins followed by oxotremorine M addition by Fluo-4 NW dye based fluorescence assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 590.72, ALogP 6.12, HBA 7, HBD 2, PSA 94.48, QED 0.18
Compound (SMILES): Oc1ccc(NC(=S)Nc2ccc3[nH]ccc3c2)cc1
InChIKey: SLJQRKRRWNEMDF-UHFFFAOYSA-N
Target: Peroxidase (SINGLE PROTEIN), Raphanus sativus
UniProt: K7N5L9
Assay: Inhibition of horse radish peroxidase assessed as residual activity by amplex red dye based fluorescence assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 283.36, ALogP 3.68, HBA 2, HBD 4, PSA 60.08, QED 0.43
Compound (SMILES): CN1C(=O)/C(=C2\S/C(=N/c3ccc(S(N)(=O)=O)cc3)NC2=O)c2ccccc21
InChIKey: AWIHYDJNJUXLBA-PFONDFGASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 4712.2 nM (pChEMBL 5.329999923706055)
Descriptors: MW 414.47, ALogP 1.57, HBA 6, HBD 2, PSA 121.93, QED 0.72
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCC(S(=O)(=O)N(C)C)CC2)n1
InChIKey: IULGWAQCLKWPNY-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 552.61, ALogP 1.85, HBA 11, HBD 0, PSA 118.81, QED 0.43
Compound (SMILES): CCCc1nn(C)c2c(=O)[nH]c(-c3cc(-c4ccc(C(=O)NO)cc4)ccc3OCC)nc12
InChIKey: CZQXXVREHYMCRZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 expressed in baculovirus infected sf9 cells using fluorogenic HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 447.5, ALogP 3.46, HBA 7, HBD 3, PSA 122.13, QED 0.29
Compound (SMILES): O=C(CC1CN(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2S1)Nc1ccncc1
InChIKey: YOFKGHWSZHDQNO-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-tagged human LXRalpha assessed as receptor activation expressed in African green monkey CV1 cells by luciferase reporter gene assay
Measurement: EC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 609.54, ALogP 5.23, HBA 6, HBD 2, PSA 99.6, QED 0.37
Compound (SMILES): N#Cc1ccc(O[C@H](c2cnc(C3CC3)nc2)[C@@H](NC(=O)C(F)(F)F)C2CC2)c(Br)c1
InChIKey: AYUYFFUONBJEAY-ZWKOTPCHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 495.3, ALogP 4.57, HBA 5, HBD 1, PSA 87.9, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCC2)NC(=O)C[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: MSRUJRYKGIBVTG-GJOOVXBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3R expressed in HEK293 cells assessed as induction of intracellular cAMP accumulation after 3 mins
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 902.03, ALogP 0.08, HBA 9, HBD 12, PSA 324.06, QED 0.05
Compound (SMILES): O/N=C/c1nc(CCCCNc2c3c(nc4ccc(Cl)cc24)CCCC3)ccc1O
InChIKey: AEGVBHAVNJPGMI-VULFUBBASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by spectrophotometry based Ellman's assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 424.93, ALogP 5.11, HBA 6, HBD 3, PSA 90.63, QED 0.21
Compound (SMILES): C=Cc1c(C(=O)NCc2ccccc2OCC(F)(F)F)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: SJYPETBHKFXKTJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 477.49, ALogP 6.05, HBA 4, HBD 1, PSA 56.15, QED 0.34
Compound (SMILES): C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
InChIKey: LJKPCPFZGRKCSR-CHWSQXEVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 443.49, ALogP 1.72, HBA 10, HBD 2, PSA 115.02, QED 0.53
Compound (SMILES): COc1c(F)cc(Cn2ccc(NC(=O)Cc3ccc(N(C)C)cc3)n2)cc1F
InChIKey: QVLLKIOUTFTWMC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 400.43, ALogP 3.47, HBA 5, HBD 1, PSA 59.39, QED 0.66
Compound (SMILES): Cc1onc(CNC(=O)c2c3c(c(Cl)n2C)CC(C)(C)CC3)c1Cn1cccn1
InChIKey: GSMBBFLAEIUAQY-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 415.93, ALogP 3.66, HBA 6, HBD 1, PSA 77.88, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)Nc4ccc([N+](=O)[O-])cc43)S2)cc1
InChIKey: CZSBJNYZZFMGGZ-YPKPFQOOSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 3682.3 nM (pChEMBL 5.429999828338623)
Descriptors: MW 445.44, ALogP 1.46, HBA 8, HBD 3, PSA 173.86, QED 0.36
Compound (SMILES): CC(=O)Nc1cc(Nc2nc(-c3cccc(C(F)(F)F)n3)nn3cccc23)ccn1
InChIKey: DITADRLTSRJSDB-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human His-tagged TGFbetaR1 T204D mutant expressed in Sf9 insect cells after 1 hr by HTRF assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 413.36, ALogP 3.91, HBA 7, HBD 2, PSA 97.1, QED 0.53
Compound (SMILES): CCOC(=O)c1ccc(N2CCN(CCn3c(-c4ccc(-c5ccc(N(C)C)cc5)cc4)nc4cc(C(=O)OCC)ccc43)CC2)c(N)c1
InChIKey: XKJYWMBFWYWBFG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using AMC-p53 (317 to 320 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 10020 nM (pChEMBL 5)
Descriptors: MW 660.82, ALogP 6.19, HBA 10, HBD 1, PSA 106.16, QED 0.13
Compound (SMILES): CCCCN1CC2OCCN(C(=O)Cc3ccc(Cl)c(Cl)c3)C2C(N2CCCC2)C1
InChIKey: DPWVWCNYLHIEJF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa opioid receptor in guinea pig brain membranes after 120 mins by scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 454.44, ALogP 3.71, HBA 4, HBD 0, PSA 36.02, QED 0.66
Compound (SMILES): CC(C)c1ccc(CC(=O)Nc2nc(Cc3ccc(F)c(F)c3)cs2)cc1
InChIKey: BDLLJIUSXUTTMJ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 386.47, ALogP 5.32, HBA 3, HBD 1, PSA 41.99, QED 0.62
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3cccnc3)nc2N)cc1
InChIKey: AKDDPMDJFJJCDW-UHFFFAOYSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using Boc-Gly-Gln-Arg-AMC substrate incubated for 1 hr in presence of 0.01% Tween20 surfactant by fluorescence assay
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 295.3, ALogP 1.62, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): C/C=C/C/C(C)=C\[C@H]1C/C=C/C=C/C[C@H](C)/C=C(\C)[C@@H](OC)C/C=C/[C@@H](O)CC(=O)O1
InChIKey: DVYYXLNVAXSASA-BEVCVMOBSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14983
Assay: Inhibition of SERCA1a (unknown origin) ATPase activity
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 428.61, ALogP 6.01, HBA 4, HBD 1, PSA 55.76, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(Cl)c(Oc2ccccc2N)n1
InChIKey: FKONWDUEJYSGTF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR in human NCI-H460 cells assessed as reduction in cell viability after 72 hrs by MTT assay
Measurement: IC50 = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 440.94, ALogP 4.01, HBA 8, HBD 2, PSA 88.77, QED 0.56
Compound (SMILES): O=c1c2cnn(C3COC3)c2nc(SCc2cccc(F)c2)n1-c1ccccc1
InChIKey: ZWVGXDSXGJSYMX-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 408.46, ALogP 3.58, HBA 7, HBD 0, PSA 61.94, QED 0.37
Compound (SMILES): O=c1ccc2cccc(Br)c2[nH]1
InChIKey: HGJBIJWBYATVQY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated 15 mins prior to testing by CO2 hydration based stopped-flow assay
Measurement: Ki = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 224.06, ALogP 2.29, HBA 1, HBD 1, PSA 32.86, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: CESMOMPXHHFYKN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 4.47, HBA 3, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): Cc1c(CN2CCC(Nc3ncnc4sc(CC(F)(F)F)cc34)CC2)ccc2c1cc(C#N)n2C[C@@H]1CNC(=O)CO1
InChIKey: JTUOGOXWKQAKOR-NRFANRHFSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to human Menin expressed in Escherichia coli Rosetta2 (DE3) cells by isothermal titration calorimetry
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 597.67, ALogP 4.52, HBA 9, HBD 2, PSA 108.1, QED 0.32
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(/C=C/C(=O)NO)cc4)n3)cc2nn1C
InChIKey: UEXVHDJCCOHWFE-IZZDOVSWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using fluorogenic Boc-Lys(trifluoroacetyl)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence-based assay
Measurement: IC50 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 429.48, ALogP 3.7, HBA 8, HBD 3, PSA 108.2, QED 0.24
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(NC(=O)/C=C/c2ccc(O)c(O)c2)cc1
InChIKey: NANDDLAEPXKMHJ-GXDHUFHOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytic AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured up to 180 secs by spectrophotometric analysis
Measurement: IC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 388.47, ALogP 4.38, HBA 4, HBD 3, PSA 72.8, QED 0.41
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccc([N+](=O)[O-])cc4)cc3)ccc12.[Br-]
InChIKey: XVMDYZJNSFEERP-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 1077 nM (pChEMBL 5.96999979019165)
Descriptors: MW 403.41, ALogP 3.92, HBA 5, HBD 0, PSA 86.46, QED 0.21
Compound (SMILES): CS(=O)(=O)N1CCCCc2cc3c(-c4ncn[nH]4)c(-c4ccc(F)cc4)oc3cc21
InChIKey: DJIBSGDKVGJXHD-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV genotype 1b NS5B polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 426.47, ALogP 4.13, HBA 5, HBD 1, PSA 92.09, QED 0.53
Compound (SMILES): COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H]1N=C(c2ccccc2O)S[C@@H]1C
InChIKey: WSMFZWOSGRIXPV-DGFSRKRXSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from 5-HT2A (unknown origin) receptor after 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 388.45, ALogP 1.27, HBA 7, HBD 3, PSA 116.67, QED 0.64
Compound (SMILES): Nc1nc(Nc2cnn(C3CC3)c2)nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)n1
InChIKey: VXTZJDZIRRNTKP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells at holding potential of -80 mV by patch clamp method
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 524.56, ALogP 4.21, HBA 10, HBD 3, PSA 136.77, QED 0.29
Compound (SMILES): NCCCCCCn1cc(CCCCN2CCC(c3ccc(-c4cc(C(=O)O)cc5cc(-c6ccc(C(F)(F)F)cc6)ccc45)cc3)CC2)nn1
InChIKey: UFIMBHYPDHTMKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from human 5-HT2A receptor expressed in HEK293T cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 697.85, ALogP 9.2, HBA 6, HBD 2, PSA 97.27, QED 0.11
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCC(=O)c4ccccc43)cc2)n1
InChIKey: CHFBCWUHPUVZJU-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 345.4, ALogP 3.8, HBA 4, HBD 0, PSA 55.2, QED 0.71
Compound (SMILES): COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@@H](C)C(=O)N2C
InChIKey: DYQPKOGFUIEBMS-KRWDZBQOSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 507.64, ALogP 3.17, HBA 8, HBD 2, PSA 102.93, QED 0.61
Compound (SMILES): O=S(=O)(Oc1ccc(F)cc1)C1CC2OC1C(c1ccc(/C=C/c3cc(O)cc(O)c3)cc1)=C2c1ccc(O)cc1
InChIKey: QSWXQQIKAKWICO-OWOJBTEDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta expressed in HEK293T cells after 24 hrs by ERE-based dual luciferase reporter gene assay
Measurement: EC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 572.61, ALogP 5.97, HBA 7, HBD 3, PSA 113.29, QED 0.18
Compound (SMILES): N#Cc1c(N)nc(SCc2ncc[nH]2)c(C#N)c1-c1ccc(OCC2CC2)cc1
InChIKey: SEHVZOJKPYLYHJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-ABMECA from human adenosine A3 receptor expressed in CHO cell membranes after 120 mins by scintillation counting analysis
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 402.48, ALogP 3.88, HBA 7, HBD 2, PSA 124.4, QED 0.57
Compound (SMILES): O=C1C(Cc2ccccc2)N(S(=O)(=O)c2cccc(Br)c2)C(=O)C(Cc2ccccc2)N1S(=O)(=O)c1cccc(Br)c1
InChIKey: CVKQJOMLCYQJQV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescence analysis
Measurement: IC50 = 58.08 nM (pChEMBL 7.239999771118164)
Descriptors: MW 732.47, ALogP 5.18, HBA 6, HBD 0, PSA 108.9, QED 0.25
Compound (SMILES): Cn1c(Cl)c2c(c1C(=O)NCc1ccccc1OCCC(F)(F)F)CCC(C)(C)C2
InChIKey: LVGXCEUSAHWSLB-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant human Cav3.3 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.91, ALogP 5.45, HBA 3, HBD 1, PSA 43.26, QED 0.65
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(O)C(=O)Nc3ccc(C(=O)O)cc3F)ccc21
InChIKey: AANFHDFOMFRLLR-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Agonist activity at GAL4 DNA-binding domain-tagged RARbeta (unknown origin) ligand-binding domain expressed in human HG5LN cells incubated for 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 399.46, ALogP 4.55, HBA 3, HBD 3, PSA 86.63, QED 0.7
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3CCCC(N(C)C)c4ccccc43)cc2)n1
InChIKey: QXGRXDKEUNNREG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of [3H]-AVP from human OXR receptor expressed in CHO cell membranes by radioligand binding assay
Measurement: Ki = 1333 nM (pChEMBL 5.880000114440918)
Descriptors: MW 374.49, ALogP 4.22, HBA 4, HBD 0, PSA 41.37, QED 0.69
Compound (SMILES): CCn1cc(-c2ccccc2)nc1[C@@H]1CCCN1C(=O)[C@H](CC1CCCC1)NC(=O)[C@H](CN)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C
InChIKey: WPGWVGAREBBLSP-ABSZIYDWSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 818.08, ALogP 3.42, HBA 9, HBD 5, PSA 200.86, QED 0.15
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3nn(C)c4ccccc34)c12
InChIKey: LJJRENIONCCAPC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 424.46, ALogP 4.95, HBA 7, HBD 1, PSA 94.65, QED 0.43
Compound (SMILES): O=C1NC2(CCCCCC2)Nc2cc(-c3ccncc3)sc21
InChIKey: FCNATYJSJSHBTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of recombinant human Cdk2 (1 to 298 residues)/human N-terminal GST-tagged cyclinE (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate after 90 mins in presence of ATP by kinase-glo assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 313.43, ALogP 4.02, HBA 4, HBD 2, PSA 54.02, QED 0.84
Compound (SMILES): O=c1[nH]c2c(Cl)cccc2n1C1CCN(Cc2ccc(Br)cc2F)CC1
InChIKey: LUBIYWHRBSIOMS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: G protein signaling assays: A standard [35S]GTPγS binding assay in membranes prepared from CHO cells expressing the human MOR was performed in a concentration response manner. All compounds were run in parallel with DAMGO and morphine.
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 438.73, ALogP 4.72, HBA 3, HBD 1, PSA 41.03, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3/C(=O)N(Cc4ccccc4)c4ccc(Br)cc43)S2)cc1
InChIKey: ZSQGYEQCPHGMKH-MRCUWXFGSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 by stopped-flow CO2 hydrase assay
Measurement: Ki = 2897.3 nM (pChEMBL 5.539999961853027)
Descriptors: MW 569.46, ALogP 3.91, HBA 6, HBD 2, PSA 121.93, QED 0.46
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2CF)n1)c1cn(-c2ccc(C(F)(F)F)cc2)cn1
InChIKey: ULTZLMKTFYRMFK-WFASDCNBSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as NADPH consumption using alpha-ketoglutarate as substrate by fluorescence assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 450.4, ALogP 4.15, HBA 7, HBD 1, PSA 85.17, QED 0.57
Compound (SMILES): CCN[C@@H]1CCC=C(c2ccc(F)cc2)[C@H]1COc1cc(F)c(S(=O)(=O)Nc2nccs2)cc1Cl.Cl
InChIKey: MYDFMWYCZIARRD-IUFJOMBNSA-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 10 mins followed by substrate addition measured after 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 540.06, ALogP 5.73, HBA 6, HBD 2, PSA 80.32, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@@H](C)N)C(=O)N[C@@H](Cc2ccc(C#Cc3ccccc3)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N1)C(=O)O
InChIKey: LWPABDJNWSXGPM-CNZATWHVSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at UT receptor in Sprague-Dawley rat thoracic aortic ring assessed as reduction in urotensin-2-induced contraction by measuring pEC50 for human urotensin-2-induced contraction at 1 uM pre-incubated for 30 mins before urotensin-2 stimulation (Rvb = 8.59 +/- 0.12 No_unit)
Measurement: EC50 = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 1117.36
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(Br)cc2)C(=O)CN1S(=O)(=O)c1ccc(Br)cc1
InChIKey: BRYVXLBZZFSISP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH as substrate preincubated for 60 mins followed by substrate addition by fluorescence analysis
Measurement: IC50 = 54.68 nM (pChEMBL 7.260000228881836)
Descriptors: MW 552.22, ALogP 1.96, HBA 6, HBD 0, PSA 108.9, QED 0.57
Compound (SMILES): CN1CCN(C(=O)c2ccc(-c3cn4c(-c5ccc(C#N)cc5)cnc4cn3)cc2)CC1
InChIKey: LXZQZRCDEXIVBU-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH9
Assay: Inhibition of GST-tagged MNK2 (72 to 385 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using JH3 peptide as substrate preincubated for 10 mins followed by substrate and ATP addition measured after 60 mins
Measurement: IC50 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.49, ALogP 3.32, HBA 6, HBD 0, PSA 77.53, QED 0.51
Compound (SMILES): CC1=C(CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2cc(F)ccc2/C1=C/c1ccc([S+](C)[O-])cc1
InChIKey: HUTIYVVTBLDZMG-MFKUBSTISA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase-4 incubated for 15 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 6857 nM (pChEMBL 5.159999847412109)
Descriptors: MW 538.67, ALogP 4.29, HBA 4, HBD 2, PSA 112.32, QED 0.42
Compound (SMILES): C=CC(=O)NC1Cn2c(c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1=C
InChIKey: KJRVCMVPIKELBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 423.48, ALogP 4.17, HBA 6, HBD 2, PSA 95.06, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2csc([C@]34CO[C@@H](C)C[C@H]3CSC(N)=N4)n2)cc1
InChIKey: GXIAISRUEUDWOT-BLWXERESSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 418.54, ALogP 3.09, HBA 8, HBD 2, PSA 98.83, QED 0.79
Compound (SMILES): CCCCCCCCn1c(-c2ccc(-c3ccc4c(c3)OCO4)cc2)nc2cc(C(=O)OCC)ccc21
InChIKey: YKFFWFIAASZTOJ-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of human recombinant SIRT3 using AMC-p53 (317 to 320 residues) as substrate incubated for 45 mins followed by NAD+ addition measured after 30 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.62, ALogP 7.64, HBA 6, HBD 0, PSA 62.58, QED 0.16
Compound (SMILES): COc1ccc(F)cc1S(=O)(=O)Nc1cncc(C(N)=O)c1
InChIKey: MRXCAMVVHKTMGD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Enzyme Kinetic Assay: To determine the inhibition selectivity for inhibitor candidates, human TNAP, PLAP or IAP were added to microtiter plates followed by addition of the substrate pNPP (0.5 mM) and activity was measured in 1 M DEA-HCl buffer, pH 9.8 or in 1 M Tris-HCl buffer, pH 7.5, containing 1 mM MgCl2 and 20 μM ZnCl2, in the presence of potential inhibitors (0-30 μM). TNAP, PLAP and IAP activities were adjusted to an approximate λA405 nm, equivalent to 1, measured after 30 min. Residual AP activity in the presence of inhibitors was expressed as percentage of the control activity. To investigate the mechanism of inhibition, double reciprocal plots of enzyme activity (expressed as mA405 nm min−1) vs. substrate concentration were constructed, in the presence of various concentrations of added inhibitors (0-30 μM). The y-axis intercepts of the 1/v vs. 1/[S] plots, were then plotted vs. [I] to graphically extract Ki values as the x-intercept in this plot. The numerical values from y- and x-intercepts were derived via linear regression analysis, using software Prism 3.02 (GraphPad Software, CA). These analyses were performed, using pNPP as a substrate in 1 M DEA-HCl buffer, pH 9.8, as well as in 1 M Tris-HCl buffer, pH 7.5, to determine Ki at optimal and physiological pH respectively. Inhibitors were further tested and sorted based on their kinetic properties at pH 7.4 using PPi, the relevant natural substrate of TNAP. In this part of the study, pyrophosphate sodium salt (99% ACS reagent, Sigma-Aldrich, St Louis, Mo.) was used as a substrate. Amounts of released phosphate were measured using the Biomol Green Reagent (Biomol Research Laboratories, Inc., Plymouth Meeting, Pa.). Finally, to document the potency of selected inhibitors in physiological media, TNAP inhibition by compounds of Formula I-IV (0-30 μM) was studied at pH 7.4, during catalysis of 0.1 mM pNPP, in the presence of increasing concentrations of Na2HPO4 (0-10 mM) and pyrophosphate (0-40 mM).
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 325.32, ALogP 1.13, HBA 5, HBD 2, PSA 111.38, QED 0.86
Compound (SMILES): O=C(NC1CC1)c1cncc(OCCCCN2CCC(c3noc4cc(F)ccc34)CC2)c1
InChIKey: QQEZOHBLTCDYDC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonistic activity at human dopamine D2 receptor measured after 60 mins by Lance Ultra cAMP assay
Measurement: IC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 452.53, ALogP 4.29, HBA 6, HBD 1, PSA 80.49, QED 0.49
Compound (SMILES): COc1ncc(-c2nc(C(=O)NC(=N)N)c(N)nc2N2CCCCCC2)cn1
InChIKey: WREBDSFOSWCPIS-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.43, ALogP 0.53, HBA 9, HBD 4, PSA 169.02, QED 0.43
Compound (SMILES): CCc1ccc([C@@H]2c3[nH]c4ccccc4c(=O)c3CN2c2ncc(-c3ccccn3)cn2)s1
InChIKey: IFMLEMDUMAPODC-XMMPIXPASA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of N-terminal GST-tagged full length recombinant human PDE11A expressed in Baculovirus infected Sf9 insect cells using FAM-cAMP as substrate after 1 hr by fluorescence polarization assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 451.56, ALogP 5.11, HBA 6, HBD 1, PSA 74.77, QED 0.41
Compound (SMILES): COc1cc2c(cc1-c1c(C)noc1C)[nH]c1ncnc(-c3ccoc3)c12
InChIKey: HABBSNHUZCEWPR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of FAM-labeled ZBA248 binding to recombinant human N-terminal His6-tagged BRD4 bromodomain 1 (44 to 168 residues) expressed in Rosetta2 DE3 cells after 30 mins by Flourescence polarization assay
Measurement: Ki = 44.3 nM (pChEMBL 7.349999904632568)
Descriptors: MW 360.37, ALogP 4.65, HBA 6, HBD 1, PSA 89.97, QED 0.5
Compound (SMILES): O=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2ccco2)cc1)C1CC1
InChIKey: CQKNIDGIDMCYLZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of N-terminal His-tagged human PPARdelta-LBD expressed in Escherichia coli BL21 (DE3) cells
Measurement: EC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 447.53, ALogP 5.78, HBA 4, HBD 1, PSA 79.98, QED 0.36
Compound (SMILES): CC(C)[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccn(C)c2=O)c1)c1ccccc1
InChIKey: CXMOXFLPZPCNJD-BJKOFHAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor (unknown origin) expressed in human ChaGoK1 cells assessed as inhibition of PMA-stimulated gene expression incubated for 24 hrs by beta-galactosidase reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 494.54, ALogP 4.64, HBA 6, HBD 1, PSA 78.15, QED 0.39
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCCC(CNS(C)(=O)=O)C2)n1
InChIKey: KCFDGZLDCHUDKS-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His-tagged human PI3K p110delta/p85alpha expressed in Sf9 insect cells by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 552.61, ALogP 1.76, HBA 11, HBD 1, PSA 127.6, QED 0.44
Compound (SMILES): COc1ccc(C2(C(=O)Nc3ccn(Cc4ccccc4)n3)CC2)cc1
InChIKey: IVCTYJMTUDZZID-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant Cav3.1 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 347.42, ALogP 3.61, HBA 4, HBD 1, PSA 56.15, QED 0.74
Compound (SMILES): COc1cc2c(N(C)C3CCN(C)CC3)cc(-c3ccc(C)o3)nc2cc1OCCCN1CCCC1
InChIKey: JHXDJXMQZRAMSL-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 492.66, ALogP 5.21, HBA 7, HBD 0, PSA 54.21, QED 0.38
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3nc(N)nc4scnc34)CC2)cc1
InChIKey: PFSGRYSHTMXMAJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by cell based automated patch clamp method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.45, ALogP 2.03, HBA 8, HBD 2, PSA 109.5, QED 0.71
Compound (SMILES): Cc1ncc(C(=O)Nc2ccc(-c3ccsc3)cn2)cn1
InChIKey: SOLDOKBPILMFGH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.36, ALogP 3.16, HBA 5, HBD 1, PSA 67.77, QED 0.81
Compound (SMILES): COc1ccc(Cn2cc(C(=O)NCCCNc3c4c(nc5ccc(OC)cc35)CCCC4)c(=O)c3ccccc32)cc1
InChIKey: NAVQOCQBNUXPCV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at human M1 mAChR expressed in CHO cells assessed as inhibition of oxotremorine M-stimulated calcium influx preincubated for 10 mins followed by oxotremorine M addition by Fluo-4 NW dye based fluorescence assay
Measurement: IC50 = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 576.7, ALogP 5.73, HBA 7, HBD 2, PSA 94.48, QED 0.21