lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/C=C/c1ccc(F)cc1)c1ccc(Br)s1
InChIKey: BLQGGLWIZCXBCV-ZPUQHVIOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate measured for 20 mins
Measurement: IC50 = 24580 nM (pChEMBL 4.610000133514404)
Descriptors: MW 337.21, ALogP 5.1, HBA 2, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): Cc1ccccc1CC1OC(=O)c2cc(N3CC[C@@H](N)C3)ccc21
InChIKey: FEAAQDGAKLHRLE-NYRJJRHWSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 322.41, ALogP 2.99, HBA 4, HBD 1, PSA 55.56, QED 0.88
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(-c4ccc(N5CCOCC5)cc4)nc4ccsc34)ccc2n1
InChIKey: UCBKWANDZMVWEB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 468.59, ALogP 5.38, HBA 8, HBD 2, PSA 89.19, QED 0.37
Compound (SMILES): O=C(NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1ccc2ccccc2n1
InChIKey: ILPZOQMJEZCPCI-HKBQPEDESA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 564.64, ALogP 3.29, HBA 7, HBD 3, PSA 113.02, QED 0.16
Compound (SMILES): CCc1cc(Nc2ccccc2Cl)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: SHTZORGHUZPNFZ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1 (44 to 168 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 156.83 nM (pChEMBL 6.800000190734863)
Descriptors: MW 465, ALogP 5.76, HBA 6, HBD 2, PSA 73.39, QED 0.48
Compound (SMILES): COc1cc(NC(=O)[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C(=O)C=C5C(C)(C)C(=O)C(C#N)=C[C@]5(C)[C@H]4CC[C@]23C)cc(OC)c1
InChIKey: IHYFUOUVCMULJX-DFDMWNACSA-N
Target: Interferon regulatory factor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15306
Assay: Inhibition of IRF4 (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 544.69, ALogP 5.91, HBA 6, HBD 1, PSA 105.49, QED 0.49
Compound (SMILES): CCCn1cc(-n2cc(C(=O)Nc3cccc(O)c3)c3c4ccccc4n(C)c(=O)c32)cn1
InChIKey: VWZOHDJVSJRIEV-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate assessed as choline release from LPC 16:0 preincubated for 20 mins followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 229.2 nM (pChEMBL 6.639999866485596)
Descriptors: MW 441.49, ALogP 4.05, HBA 7, HBD 2, PSA 94.08, QED 0.43
Compound (SMILES): COc1cn(Cc2cccc(-c3cnc(N)nc3)c2)c(=O)cc1-c1cc(Cl)ccc1-n1cnnn1
InChIKey: PVYBPIXPZXWBGL-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 486.92, ALogP 3.24, HBA 10, HBD 1, PSA 126.63, QED 0.39
Compound (SMILES): CCC(c1cc(-c2ccc(N)nc2F)ccn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cnnn2)cc1=O
InChIKey: NAHSFBAVSUSKTK-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 532.97, ALogP 4.33, HBA 10, HBD 1, PSA 126.63, QED 0.31
Compound (SMILES): COc1cccc(Nc2ncc3c(n2)CC(c2ccccc2)CC3=O)c1
InChIKey: ZQYKYHYVMZRBSA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 345.4, ALogP 4.14, HBA 5, HBD 1, PSA 64.11, QED 0.77
Compound (SMILES): COc1ccc2c(c1)C(=O)c1sc3ccc(O)cc3c1-2
InChIKey: OOCRJWGZXRQNLF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human His-tagged DYRK1A extracted from Escherichia coli assessed as residual activity using gamma-32 ATP and KKISGRLSPIMTEQ as substrate
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 282.32, ALogP 3.83, HBA 4, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1ncns1
InChIKey: APWGWEBMIPZPRW-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 353.33, ALogP 4.38, HBA 5, HBD 1, PSA 68.02, QED 0.76
Compound (SMILES): Cc1nc(-c2ccnn2C)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIKey: ZXYWZXTVMMEEHV-RSXGOPAZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 654.8, ALogP 3.2, HBA 11, HBD 1, PSA 131.38, QED 0.3
Compound (SMILES): COc1cc(F)cc(-c2ccc3c(/C=C/c4ccc(C(=O)N5C[C@@H](C)N(C(=O)OC(C)(C)C)[C@@H](C)C5)cc4)n[nH]c3c2)c1
InChIKey: LOKRIEHUAMJGOG-CBBNPUQASA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 584.69, ALogP 7.02, HBA 5, HBD 1, PSA 87.76, QED 0.27
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2ccccc2n(OCc2cccc3ccccc23)c1=O
InChIKey: ZCGQTFGNKPBCSO-UHFFFAOYSA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of full-length recombinant human BBOX using GBB/2-OG as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by SPE-MS analysis
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 418.41, ALogP 2.3, HBA 6, HBD 3, PSA 117.86, QED 0.44
Compound (SMILES): CCn1ncc(Cl)c1-c1cc(F)cc(C(=O)NC[C@@H](N)C(=O)O)c1
InChIKey: HGRWWKONPPQOBF-GFCCVEGCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05586
Assay: Displacement of [3H]-MDL105519 from GluN1 LBD (unknown origin) incubated for 30 mins by SPA
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 354.77, ALogP 1.5, HBA 5, HBD 3, PSA 110.24, QED 0.73
Compound (SMILES): O=C(c1cccc(F)c1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: XJWZBTPEXWQFSX-UHFFFAOYSA-N
Target: Phenazine biosynthesis protein PhzB 2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q02L47
Assay: Inhibition of PhzB in Pseudomonas aeruginosa PA14 assessed as reduction in pyocyanin production by absorbance based analysis
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 364.4, ALogP 5.35, HBA 4, HBD 2, PSA 57.53, QED 0.48
Compound (SMILES): O=C(O)c1sc2cc(F)sc2c1Cl
InChIKey: UXMBSHHPPVOPJU-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of BDK in human skeletal myocyte using BCKDHA as substrate assessed as inhibition of substrate phosphorylation incubated for 60 mins by AlphaLISA surefire ultra assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 236.68, ALogP 3.45, HBA 3, HBD 1, PSA 37.3, QED 0.82
Compound (SMILES): O=[N+]([O-])c1ccc(Nc2cccc(C(F)(F)F)c2)nc1
InChIKey: QYJNHEVAXNCZEE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at DHT-induced Androgen receptor in human LNCaP cells expressing ARR2PB-eGFP incubated for 3 days by fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 283.21, ALogP 3.75, HBA 4, HBD 1, PSA 68.06, QED 0.69
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(C(C)(C)C)c4)n3)n2)C[C@@H](C)O1
InChIKey: ZAOSGNPEASBQMT-IAGOWNOFSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of C-terminal his6/FLAG-tagged BRG1 (unknown origin) (1 to 1647 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 496.64, ALogP 3.74, HBA 8, HBD 2, PSA 101.38, QED 0.54
Compound (SMILES): CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: UHYUYJPGCLWAHM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 476.5, ALogP 4.56, HBA 9, HBD 2, PSA 132.95, QED 0.38
Compound (SMILES): Clc1ccc(-c2nnc(CN3CCN(C(c4ccccc4)c4ccc(Cl)cc4)CC3)o2)cc1
InChIKey: LRUXPRYGFBWINI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate in presence of hemin by TMPD reagent-based colorimetry
Measurement: IC50 = 34070 nM (pChEMBL 4.46999979019165)
Descriptors: MW 479.41, ALogP 5.95, HBA 5, HBD 0, PSA 45.4, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(-c3cccc(NC(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c3)nn2)cc1
InChIKey: KHBZHCXAPCGQPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase IX assessed as inhibition constant incubated for 15 min prior to assay by stopped-flow CO2 hydrase assay
Measurement: Ki = 1875 nM (pChEMBL 5.730000019073486)
Descriptors: MW 555.46, ALogP 4.87, HBA 6, HBD 2, PSA 119.97, QED 0.34
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1C1=CCNCC1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: AZZQQYHJHRUKCO-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 498.52, ALogP 4.01, HBA 9, HBD 3, PSA 132.09, QED 0.34
Compound (SMILES): C[C@H]1CCCCN1C(=O)c1nc(C(=O)NCC(C)(C)O)sc1-c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIKey: NRFPNWGRYUYKLF-LBPRGKRZSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human RORbeta assessed as dissociation constant by thermofluor assay
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 602, ALogP 5.29, HBA 6, HBD 3, PSA 102.76, QED 0.39
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNCCC(C)(C)C)cc2)cc1
InChIKey: FWBHYLWWBHKSOA-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His tagged human recombinant HDAC3 (1 to 428 end residues)/N-terminal GST-tagged human NcoR2 expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 543.71, ALogP 4.38, HBA 5, HBD 3, PSA 93.78, QED 0.23
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: DFKOBGVTEIVHSP-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 943.16, ALogP 5.23, HBA 14, HBD 3, PSA 187.48, QED 0.06
Compound (SMILES): Cn1nccc1Cc1ccc2c(c1)CCN([C@H]1CCN(C(=O)c3ccnc(NC4CCC4)c3)C[C@@H]1O)C2
InChIKey: KQBRZVZHHHSTLW-SVBPBHIXSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 500.65, ALogP 3, HBA 7, HBD 2, PSA 86.52, QED 0.54
Compound (SMILES): CCc1cc(Nc2cc(C)no2)nc(Nc2ccc3c(c2)N(C(C)C)[C@H](C)C(=O)N3C)n1
InChIKey: ZGEYLFMEIOFXNI-OAHLLOKOSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 2 (332 to 460 residues) (unknown origin) extracted from Escherichia coli BL21 (D3) codon plus RIL cells incubated for 4 hrs by fluorescence anisotropy
Measurement: IC50 = 122.09 nM (pChEMBL 6.909999847412109)
Descriptors: MW 435.53, ALogP 4.4, HBA 8, HBD 2, PSA 99.42, QED 0.59
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NN1CCc2[nH]c3ccccc3c2C1
InChIKey: OKZRNWVHOKWANH-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 344.42, ALogP 1.72, HBA 4, HBD 4, PSA 97.46, QED 0.38
Compound (SMILES): Cn1cccc1C(=O)N1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1)CN2c1ccccc1
InChIKey: XRFCUHXSKFZBAX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 969 nM (pChEMBL 6.010000228881836)
Descriptors: MW 487.56, ALogP 2.63, HBA 6, HBD 2, PSA 98.12, QED 0.43
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCC3COC3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: AWTOAOKCYYKDNJ-QHCPKHFHSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 466.58, ALogP 2.22, HBA 7, HBD 3, PSA 95.95, QED 0.49
Compound (SMILES): Cc1nc2ccc(CN3CCCN3C(=O)c3ccccc3-c3ncccn3)cc2s1
InChIKey: SDOWCYJJUPJFRS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.52, ALogP 4.32, HBA 6, HBD 0, PSA 62.22, QED 0.5
Compound (SMILES): O=C1C(Nc2ccc(CO)cc2)=C(c2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: GSRDOKWODUUFIE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 384.44, ALogP 3.57, HBA 4, HBD 2, PSA 69.64, QED 0.64
Compound (SMILES): CC(C)CCNc1ccc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2c1
InChIKey: OVYWWJABXJBQBX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of full length His-tagged PTP1B (unknown origin) by mobility shift assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 381.43, ALogP 2.32, HBA 5, HBD 3, PSA 98.74, QED 0.74
Compound (SMILES): Fc1cc(NC2=NCC3(CCOCC3)CO2)cc(F)c1Oc1ccnc2[nH]cc(C3(C(F)(F)F)CC3)c12
InChIKey: FXMIIWBGTCDJJQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Displacement of Tracer222 from N-terminal GST-tagged/TEV-fused human full length wild type MAP4K1 expressed in baculovirus-infected Sf9 cells incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 522.47, ALogP 5.82, HBA 6, HBD 2, PSA 80.76, QED 0.42
Compound (SMILES): CC(C)N1CCN(c2ccc(Nc3ncc4ccn(CC5CCCO5)c4n3)cc2)CC1
InChIKey: WAAFNRFQAXBEMU-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Binding affinity to NanoLuc fused-NUAK1 (unknown origin) transfected in HEK293 cells assessed as target engagement incubated for 90 mins in presence of K5 tracer using NanoGlo as substrate by Nano BRET assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 420.56, ALogP 3.88, HBA 7, HBD 1, PSA 58.45, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(Nc3cc(CN4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)ccn3)ncn2)c(OC)c1
InChIKey: JFURCNAGVPOVQS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 1 hr by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 686.75, ALogP 5.22, HBA 10, HBD 2, PSA 138.46, QED 0.2
Compound (SMILES): Cc1nn(C(C)(C)C#N)cc1Nc1nc(C2CC2)c(-c2cncc3c2ncn3C)nc1C(N)=O
InChIKey: QTSAWTQZAGTKBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVH8
Assay: Inhibition of N-terminal GST-tagged human recombinant GLK (1 to 380 residues) expressed in insect cells using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo max assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 456.51, ALogP 2.91, HBA 10, HBD 2, PSA 153.22, QED 0.45
Compound (SMILES): Fc1ccc2c(Cc3nnc(Sc4cccc(C(F)(F)F)c4)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: ULXMOYVEFFTHQM-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Displacement of [125I]-Tyr- SRIF-14 from human SST4 assessed as inhibition constant incubated for 90 mins by gamma counter based competitive radioligand binding assay
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 500.52, ALogP 6.02, HBA 5, HBD 2, PSA 75.18, QED 0.26
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: FXVVMQSYZCCTGW-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 523.68, ALogP 3.24, HBA 9, HBD 2, PSA 97.3, QED 0.48
Compound (SMILES): O=c1nc2n(c3cccc(Br)c13)-c1ccc(C3CCNCC3)cc1C21CCCC1
InChIKey: LJMKLUZPGJQWOJ-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant human GST-tagged SMARCA4 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 450.38, ALogP 4.79, HBA 4, HBD 1, PSA 46.92, QED 0.58
Compound (SMILES): CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)ccc3F)cnc2c1
InChIKey: WCAVVKRARYTSPM-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.43, ALogP 3.43, HBA 6, HBD 2, PSA 63.48, QED 0.7
Compound (SMILES): NS(=O)(=O)c1nc2ccc(F)cc2s1
InChIKey: SWKDWEWPLJNVQG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA II assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 232.26, ALogP 1.08, HBA 4, HBD 1, PSA 73.05, QED 0.8
Compound (SMILES): Cc1cc(OCc2c(-c3c(Cl)cccc3Cl)noc2C2CC2)cc(C)c1-c1ccc(C(=O)O)cc1
InChIKey: DEWIDLXCZSUFDK-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin) transfected in human HepG2 cells incubated for 24 hrs by luciferase assay
Measurement: EC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 508.4, ALogP 8.09, HBA 4, HBD 1, PSA 72.56, QED 0.27
Compound (SMILES): CCS(=O)(=O)Nc1nnc(-c2ccc(N3CCSCC3)c(F)c2)s1
InChIKey: DMGRWXWNYLVFTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using benzylamine as substrate incubated for 15 mins by absorbance based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 388.51, ALogP 2.66, HBA 7, HBD 1, PSA 75.19, QED 0.85
Compound (SMILES): O=C1CCCc2nc(Nc3ccccc3)ncc21
InChIKey: GPVKSROWFGDUKP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 239.28, ALogP 2.74, HBA 4, HBD 1, PSA 54.88, QED 0.88
Compound (SMILES): CCCCCCCCCc1cccc(OCC2CCCCO2)n1
InChIKey: HLCCQWKKLYPPNR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment at 10 uM preincubated for 30 mins followed by ZQ-16 addition and measured after 36 to 40 hrs by PRESTO-Tango assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.49, ALogP 5.32, HBA 3, HBD 0, PSA 31.35, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccccc2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: AJQDXZGOBXANPT-BRJLIKDPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase II assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 512.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 477.97, ALogP 4.18, HBA 5, HBD 2, PSA 101.62, QED 0.3
Compound (SMILES): N#Cc1nccc(C(=O)Nc2n[nH]c3ccccc23)n1
InChIKey: IUAMOLWIAUFZHO-UHFFFAOYSA-N
Target: Deubiquitinase and deneddylase Dub1 (SINGLE PROTEIN), Chlamydia trachomatis serovar L2 (strain ATCC VR-902B / DSM 19102 /434/Bu)
UniProt: B0B9A0
Assay: Inhibition of recombinant Chlamydia trachomatis DUB1 (130 to 401 residues) using Ub-Rh110Gly as fluorogenic substrate incubated for 60 mins by enzymatic analysis
Measurement: IC50 = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 264.25, ALogP 1.48, HBA 5, HBD 2, PSA 107.35, QED 0.73
Compound (SMILES): Cl.Cl.N[C@H]1CC[C@@H](Nc2ncc3cc2C(=O)N([C@H]2CC[C@@H](N)CC2)CCCCCN2/C(=N/S3(=O)=O)Sc3c(Cl)ccc(O)c32)CC1
InChIKey: MXJGAHWQEYEQGU-POHVWFBZSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 662.28, ALogP 4.68, HBA 10, HBD 4, PSA 167.24, QED 0.36
Compound (SMILES): Cc1nc2ccc(CN3C(C)CCN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: QXMGSPFQYPFZOH-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Antagonist activity at human OX2R by FLIPR assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 452.97, ALogP 4.49, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): CC(C)[C@H]1CN(CCN(CCN2C[C@H]([C@@H](C)O)N(CCc3ccc(F)cc3)C2=N)CCN2C(=N)NC[C@@H]2CCO)C(=N)N1CCCC1CCCCC1
InChIKey: BUDVQQSIGNLWPS-WHIZGRBKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3R expressed in HEK293 cells by Schild analysis
Measurement: Kd = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 727.03, ALogP 3.5, HBA 6, HBD 6, PSA 143.48, QED 0.12
Compound (SMILES): Cc1nc(-c2onc(C)c2Nc2cncc(OC(C)C)n2)ccc1NC(=O)[C@H]1CCCC[C@@H]1C(=O)O
InChIKey: HJFWXFLTPFSBER-IRXDYDNUSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P61793
Assay: Antagonist activity at mouse LPA1 transfected in human HeLa cells incubated for 30 mins by FLIPR-based calcium mobilization assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 494.55, ALogP 4.5, HBA 9, HBD 3, PSA 152.36, QED 0.41
Compound (SMILES): O=C(c1cnc(NCc2cnccn2)s1)N1CCC2(CCOCC2)C1
InChIKey: NLGWQGHYSUQJBB-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of vanin-1 in human HT-29 cells preincubated for 30 mins followed by chemiluminescent probe addition and measured after 5 mins by chemiluminescence imaging assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.46, ALogP 2.19, HBA 7, HBD 1, PSA 80.24, QED 0.9
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(-c3ccccn3)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: SXYNGHVBLAPRPJ-STFNVURLSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 574.09, ALogP 5.83, HBA 8, HBD 2, PSA 122.86, QED 0.23
Compound (SMILES): Nc1c(Cl)cc(C(=O)NC2CCN(CCC(=O)NCCOCCOCCNC(=O)NCCCCNC(=O)NCCOCCOCCNC(=O)CCN3CCC(NC(=O)c4cc(Cl)c(N)c5c4OCC5)CC3)CC2)c2c1CCO2
InChIKey: BFGFLTKUCAQPIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from full-length human 5-HT4R stably expressed in HEK293 cell membrane by MicroBeta2 Reader analysis
Measurement: Ki = 196.95 nM (pChEMBL 6.710000038146973)
Descriptors: MW 1136.19
Compound (SMILES): O=C(O)c1csc(-c2c(F)cccc2F)n1
InChIKey: OTYUISIBOBUOEO-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 241.22, ALogP 2.79, HBA 3, HBD 1, PSA 50.19, QED 0.88
Compound (SMILES): CCNNC(=O)c1ccc(CN2c3ccccc3C=Cc3ccncc32)c(F)c1
InChIKey: UJTYEQWJKXIETB-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 8740 nM (pChEMBL 5.059999942779541)
Descriptors: MW 388.45, ALogP 4.3, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(=O)OC)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: QXTDBPPZKBNQIU-UGOBPDKASA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 > 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 555.04, ALogP 5.06, HBA 9, HBD 2, PSA 136.27, QED 0.35
Compound (SMILES): Cc1cc(-c2nnn[nH]2)ccc1Nc1nc(-c2ccc(C(F)(F)F)cc2)cs1
InChIKey: PGNCAUBPMOSSOC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Crimean-Congo hemorrhagic fever virus
UniProt: Q6TQR6
Assay: Inhibition of CCHF OTU (ovarian tumor) protease (1 to 169 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant by fluorescence based SynergyH1 plate reader analysis
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 402.41, ALogP 5.06, HBA 6, HBD 2, PSA 79.38, QED 0.5
Compound (SMILES): c1cc2c3nc(ccc3c1)-n1cnc3ccc(cc31)OCCCNC1CCN2CC1
InChIKey: NUEIFXSLMFVCPQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFR-alpha D842V mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 399.5, ALogP 3.91, HBA 6, HBD 1, PSA 55.21, QED 0.49
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(C(=O)c3ccccn3)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: CKSGJPWPCNLJNT-SANMLTNESA-N
Target: Acetyl-CoA carboxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O00763
Assay: Inhibition of recombinant human ACC2 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 6.42 nM (pChEMBL 8.1899995803833)
Descriptors: MW 643.72, ALogP 4.23, HBA 12, HBD 0, PSA 130.92, QED 0.23
Compound (SMILES): COc1ccc(-c2c(NC(=O)Nc3ccc(F)cc3)cnn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: UMOPMRGHWWPZCT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 87.3 nM (pChEMBL 7.059999942779541)
Descriptors: MW 481.51, ALogP 3.98, HBA 6, HBD 3, PSA 128.34, QED 0.38
Compound (SMILES): O=c1nc2n(c3cccc(Cl)c13)-c1cc(C3CCNCC3)ccc1C21CCOCC1
InChIKey: MEBMAYZDDGXEAG-UHFFFAOYSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51532
Assay: Inhibition of recombinant human GST-tagged SMARCA4 bromodomain measured after 120 mins incubation by TR-FRET assay
Measurement: IC50 = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 421.93, ALogP 3.92, HBA 5, HBD 1, PSA 56.15, QED 0.65
Compound (SMILES): Cc1nn(CCO)c2c1-c1cnc(N)c(n1)O[C@H](C)c1c(ccc(F)c1Cl)C(=O)N(C)C2
InChIKey: VFRJEYJOQSRCNK-LLVKDONJSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Binding affinity to His-tagged MER (571 to 864 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells assessed as inhibition constant using 5FAM-FL-Peptide30 as substrate by mobility shift assay
Measurement: Ki < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 460.9, ALogP 2.74, HBA 8, HBD 2, PSA 119.39, QED 0.6
Compound (SMILES): O=C(/C=C/CF)N1Cc2nc(-c3cc(-c4c(F)cccc4F)c(F)cn3)n(-c3ccncn3)c2C1
InChIKey: DAKSKDDMGAYWNV-GORDUTHDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.43, ALogP 4.18, HBA 6, HBD 0, PSA 76.8, QED 0.32
Compound (SMILES): O=C(NO)c1ccc(CN2CN(c3ccccc3)C3(CCN(C(=O)[C@H]4CCCO4)CC3)C2=O)cc1
InChIKey: DDJUQWDITWQBEP-JOCHJYFZSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in Sf9 cells using Fluor-de-Lys green as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 577 nM (pChEMBL 6.239999771118164)
Descriptors: MW 478.55, ALogP 2.15, HBA 6, HBD 2, PSA 102.42, QED 0.5
Compound (SMILES): Cc1cc(C#Cc2ccc(F)cc2)cnc1NC(=O)c1cc(NC(=O)OC(C)(C)C)ccc1Cl
InChIKey: DFSZNGQSGYXXNF-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK-1 channel by manual patch clamp assay
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 479.94, ALogP 6.18, HBA 4, HBD 2, PSA 80.32, QED 0.44
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4CCOC4)ccc3OC)c12
InChIKey: IIFCCEWBZBDLAS-FCHUYYIVSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 518.66, ALogP 4.07, HBA 9, HBD 4, PSA 119.48, QED 0.22
Compound (SMILES): CN(C)CCn1cc(N(c2nc(C(N)=O)c(-c3cc(C(=O)N4CCOCC4)c[nH]3)s2)C2CC2)cn1
InChIKey: JJZJUWQJVRTUGG-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 423.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 498.61, ALogP 1.77, HBA 9, HBD 2, PSA 125.61, QED 0.46
Compound (SMILES): CC(C)(O)c1csc(S(=O)(=O)NC(=O)Nc2c(-c3cccc(Cl)c3Cl)ccc3c2CCC3)c1
InChIKey: SZXAJFHUVSPWPP-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Binding affinity to NLRP3 NACHT domain (unknown origin) expressed in Sf9 insect cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 525.48, ALogP 5.95, HBA 5, HBD 3, PSA 95.5, QED 0.38
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: JHPVAFKJRDQHCS-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant human PI3Kgamma using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 493.5, ALogP 5.3, HBA 8, HBD 2, PSA 120.06, QED 0.34
Compound (SMILES): CC(C)N(C(=O)Cc1cnn(C)c1-c1ccccc1)[C@@H](C(=O)NC12CC(C)(C1)C2)c1cc(F)ccc1F
InChIKey: OOFUSRCQQYUYMT-CSJMBUEXSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using testosterone as substrate incubated for 7 mins
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 506.6, ALogP 4.94, HBA 4, HBD 1, PSA 67.23, QED 0.47
Compound (SMILES): Cc1oc(CN(C)C(=O)C2=Cc3ccc(F)cc3OC2)cc1C(=O)O
InChIKey: BQLXGCLOOXTJRM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant AKR1C2 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 345.33, ALogP 2.86, HBA 4, HBD 1, PSA 79.98, QED 0.92
Compound (SMILES): CN(C)Cc1ccc(-c2c(-c3cnn(C)c3)oc3ncnc(Oc4ccc(NC(=O)c5cn(C)n(-c6ccc(F)cc6)c5=O)cc4)c23)cc1
InChIKey: JMVXABPPLNPVDZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of Tyro3 (unknown origin) incubated for 3 hrs in presence of substrate/ATP by ADP-Glo assay
Measurement: IC50 = 150.7 nM (pChEMBL 6.820000171661377)
Descriptors: MW 658.69, ALogP 6.03, HBA 11, HBD 1, PSA 125.24, QED 0.2
Compound (SMILES): O=C(Nc1cccc(F)n1)c1cc(O[C@@H]2CCOC2)c2sccc2n1
InChIKey: MPJRDPGPANDYEV-SNVBAGLBSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated with compound for 140 secs followed by treated with glutamate EC20 for 125 sec and treated with glutamate EC80 for 90 sec by Fluo-4 AM dye based fluorescence assay relative to glutamate
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 359.38, ALogP 3.25, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2cccc3ccccc23)c1
InChIKey: YOZXVPQCTZYLQV-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Binding affinity to ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant incubated for 1 hrs by MST analysis
Measurement: Kd = 58670 nM (pChEMBL 4.230000019073486)
Descriptors: MW 356.36, ALogP 2.05, HBA 5, HBD 2, PSA 113.43, QED 0.74
Compound (SMILES): CNCCN1CCC[C@@H](C(=O)Nc2ccc(-c3nc(-c4ccc(Cl)cc4)no3)cc2)C1
InChIKey: PIODVFSLIVMBOU-GOSISDBHSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Negative allosteric modulation of human RXFP3 receptor expressed in CHO-K1 cell membrane assessed as inhibition of relaxin-3-induced stimulation of [35S]GTPgammaS binding followed by relaxin-3 addition and measured after 1 hr
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 439.95, ALogP 3.93, HBA 6, HBD 2, PSA 83.29, QED 0.58
Compound (SMILES): Cn1c(=O)n(C)c2cc(-n3cc(NC(=O)C(F)(F)F)c(=O)n([C@@H]4CCc5c4cccc5C(F)(F)F)c3=O)ccc21
InChIKey: DQHQRXLUZBQCHY-QGZVFWFLSA-N
Target: Chymase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P21842
Assay: Inhibition of recombinant dog chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 567.45, ALogP 3.24, HBA 8, HBD 1, PSA 100.03, QED 0.38
Compound (SMILES): C#CCNC(=O)COc1ccc2[nH]cc(CCNC(=O)C(CCC(C)C)C(=O)NO)c2c1
InChIKey: MCFUPODZKPJMKO-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human recombinant ERAP2 using R-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 442.52, ALogP 1.51, HBA 5, HBD 5, PSA 132.55, QED 0.15
Compound (SMILES): O=C(CCCCCCCCC(=O)N[C@@H]1C[C@H]1c1ccccc1)NO
InChIKey: MXHWZYIMQBIOHY-DLBZAZTESA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) using RHKK(Ac)AMC as substrate
Measurement: IC50 = 0.766 nM (pChEMBL 9.119999885559082)
Descriptors: MW 332.44, ALogP 3.28, HBA 3, HBD 3, PSA 78.43, QED 0.33
Compound (SMILES): Cn1cc(Nc2ncc(C3CN(c4nc5ccc(CCC(C)(C)O)cc5o4)C3)nc2C(N)=O)cn1
InChIKey: HXZQUUUNIRIPTF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of phosphorylation of Myc-tagged human MerTK expressed in mouse BaF3 cells by AlphaLISA assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.54, ALogP 2.5, HBA 10, HBD 3, PSA 148.22, QED 0.35
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(/N=N/c2c(C)nn(C(N)=O)c2C)cc1)NC(=O)c1ccc(OC(C)C)c(Cl)c1
InChIKey: HBCIXTCOTZHZRQ-OROHLICZSA-N
Target: Centromere-associated protein E (SINGLE PROTEIN), Homo sapiens
UniProt: Q02224
Assay: Inhibition of CENP-E (unknown origin) ATPase activity in presence 365 nm of light illumination
Measurement: IC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 540.02, ALogP 4.37, HBA 8, HBD 3, PSA 153.06, QED 0.34
Compound (SMILES): CC(C)c1cccc(OCc2ccccc2C(F)(F)F)c(=O)c1
InChIKey: ZCCCQDOTASLZOR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA-II incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 322.33, ALogP 4.77, HBA 2, HBD 0, PSA 26.3, QED 0.81
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(C)c2C)n1
InChIKey: JEMDKQMRHLWVHP-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.43, ALogP 3.06, HBA 5, HBD 2, PSA 75.6, QED 0.75
Compound (SMILES): CNC(=O)c1ccn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: ZAMGHTLYFULRPY-ZFWWWQNUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 368.42, ALogP 1.87, HBA 6, HBD 3, PSA 83.35, QED 0.65
Compound (SMILES): CN(C)CCC(=O)Nc1cc(Nc2cnnc(-c3cc(Cl)ccc3F)c2)ccn1
InChIKey: JIPYOLLMXPVMPZ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 in human A549 cells assessed as reduction in TGF-beta1 induced SMAD2 phosphorylation incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 414.87, ALogP 3.96, HBA 6, HBD 2, PSA 83.04, QED 0.61
Compound (SMILES): COc1ccc(C2CC(=O)c3cnc(Nc4cccc(OC)c4)nc3C2)cc1
InChIKey: KMAYOIUVGLNRAY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cells assessed as inhibition constant using kynuramine as substrate preincubated with compound for 2 mins followed by substrate addition
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 375.43, ALogP 4.15, HBA 6, HBD 1, PSA 73.34, QED 0.72
Compound (SMILES): O=C1Cc2cc(NC3=C(c4ccccc4)C(=O)N(Cc4ccccc4)C3=O)ccc2N1
InChIKey: YVUZUOGEAFLPJC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GST-tagged LXRbeta LBD (unknown origin) measured after 6 hrs in presence of fluorescein-TRAP220/DRIP-2 by TR-FRET assay
Measurement: EC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 409.45, ALogP 3.57, HBA 4, HBD 2, PSA 78.51, QED 0.63
Compound (SMILES): CCC(CC)NC(=O)c1cccc(-n2cc(NC(=O)Nc3cccc4ccccc34)cn2)c1
InChIKey: JDAGDWJKSJJDTJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) using ATF2 as substrate incubated for 60 mins by PamQuinase assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 441.54, ALogP 5.59, HBA 4, HBD 3, PSA 88.05, QED 0.35
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(OCCCN(C)C)cc1)n2CCN1CCN(CC(=O)NCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: UBPJYISTWCRHRQ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP (unknown origin) by FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 887.05, ALogP 3.67, HBA 14, HBD 3, PSA 187.48, QED 0.08
Compound (SMILES): Cc1sc(C(=O)Nc2cccc(NS(C)(=O)=O)c2)cc1Br
InChIKey: XWEOVDIJLIHPBL-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using split-beacon oligonucleotide and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured for 30 mins by Cy5 fluorescence based analysis
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 389.3, ALogP 3.44, HBA 4, HBD 2, PSA 75.27, QED 0.84
Compound (SMILES): CSc1ccccc1C(=O)NCCCCCCN(CC(=O)NCc1ccccc1)C(=O)c1ccc(N(C)C)cc1
InChIKey: GCVSDCAGNSNBHV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3 using ZMAL(Z-Lys(Ac)-AMC as substrate preincubated for 60 mins followed by substrate addition and measured after 90 mins by microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.76, ALogP 5.22, HBA 5, HBD 2, PSA 81.75, QED 0.2
Compound (SMILES): NC(=O)c1nc(N(c2cnn(-c3ccncc3F)c2)C2CC2)sc1-c1cc(C(=O)N2CCCC2)c[nH]1
InChIKey: MELJHSHXKZIIPS-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) by mobility shift assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 506.57, ALogP 3.49, HBA 8, HBD 2, PSA 126.03, QED 0.4
Compound (SMILES): CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)no3)cnc2c1
InChIKey: PSSFRTKAHNHWNV-STQMWFEESA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 6150 nM (pChEMBL 5.210000038146973)
Descriptors: MW 360.39, ALogP 2.28, HBA 8, HBD 2, PSA 89.51, QED 0.72
Compound (SMILES): C#CCCCOc1ccc(-c2cc(-c3ccc(OCCN4CCCC4)cc3)nc(-c3ccccc3)n2)cc1
InChIKey: XKIMTVUTOFKWLO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 503.65, ALogP 6.74, HBA 5, HBD 0, PSA 47.48, QED 0.17
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NCc2cccc(OC)c2)n1
InChIKey: YMSLOSFONLNBTR-UHFFFAOYSA-N
Target: Adenylate cyclase type 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40145
Assay: Inhibition of adenylyl cyclase 8 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.4, ALogP 2.45, HBA 6, HBD 2, PSA 84.83, QED 0.72
Compound (SMILES): O=C(Nc1ccc2c(c1)NC(=S)C2)c1ccccc1
InChIKey: ICJWHFXJOOKHHX-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Botulinum neurotoxins A (1-425) light chain using 66-mer peptide substrate measured after 10 mins by 66-mer LC-MS based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 268.34, ALogP 3.23, HBA 2, HBD 2, PSA 41.13, QED 0.82