lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccc(F)c6)nccc5[nH]4)c3n2)c1
InChIKey: VCOKAKYIVUFYCV-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 437.44, ALogP 4.77, HBA 6, HBD 2, PSA 105.26, QED 0.41
Compound (SMILES): O=C(NO)c1ccc(CN2CCC(CN[C@H]3C[C@@H]3c3ccccc3)CC2)cc1
InChIKey: UMCMUHXVQOVKIH-YADHBBJMSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.5, ALogP 3.16, HBA 4, HBD 3, PSA 64.6, QED 0.51
Compound (SMILES): COc1cc(Cl)c(-c2cccc3nc(Cc4nc5nc(F)ccc5[nH]4)cn23)cc1OC
InChIKey: CNGXMHCXLBWZKH-UHFFFAOYSA-N
Target: Methionine--tRNA ligase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GW9
Assay: Inhibition of mitochondrial MetRS-mediated mitochondrial protein synthesis in human HepG2 cells measured after 6 days by ELISA
Measurement: EC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 437.86, ALogP 4.67, HBA 6, HBD 1, PSA 77.33, QED 0.4
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3cccc4cnccc34)ccc12
InChIKey: QYHLJTSUFLTMRN-SFHVURJKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.52, ALogP 6.02, HBA 5, HBD 3, PSA 78.52, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(C(=O)Nc3cccc(C#Cc4cccc5[nH]nc(N)c45)c3)cc2C(F)(F)F)CC1
InChIKey: PMKFHRVILXSTGE-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type BCR-ABL (unknown origin) incubated for 40 mins in presence of [gamma33P]ATP by scintillation method
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 518.54, ALogP 4.57, HBA 5, HBD 3, PSA 90.28, QED 0.35
Compound (SMILES): Cc1cc(COCCN2CCOCC2)nn1C1CCCC1
InChIKey: OUXCNXVJNJLXJS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 293.41, ALogP 2.16, HBA 5, HBD 0, PSA 39.52, QED 0.75
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1coc(-c2ccc(Br)cc2)n1
InChIKey: XHELAMYCBZLNHU-SAPNQHFASA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 46700 nM (pChEMBL 4.329999923706055)
Descriptors: MW 377.22, ALogP 3.13, HBA 6, HBD 0, PSA 82.49, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)n2cc(/C=N/c3c(C)n(C)n(-c4ccccc4)c3=O)c3ccccc32)cc1
InChIKey: VYCWJDLADUPZMK-STBIYBPSSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as appearance of oxidized TMPD level by EIA method
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 448.53, ALogP 5.19, HBA 6, HBD 0, PSA 61.29, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)[C@H]2SCCNC2=O)cc1
InChIKey: DEOSIXNYAKFGJK-JTQLQIEISA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.32, ALogP 0.87, HBA 4, HBD 2, PSA 67.43, QED 0.8
Compound (SMILES): OCCc1cccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)c1
InChIKey: ZSFSNNXZQSIUQS-IBGZPJMESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 481.52, ALogP 5.01, HBA 5, HBD 4, PSA 85.86, QED 0.31
Compound (SMILES): CCOc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC
InChIKey: CPDMRSOSVHBPTI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 441.3, ALogP 4.11, HBA 6, HBD 1, PSA 90.66, QED 0.62
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4cc(C)ccc4n3)C2)cc1
InChIKey: IDAOACOGMHNOPC-HXUWFJFHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 3.78, HBA 5, HBD 2, PSA 87.22, QED 0.62
Compound (SMILES): CCCCCn1ccnc1N.Cl
InChIKey: GGXOLFFKDRZXND-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 153.23, ALogP 1.66, HBA 3, HBD 1, PSA 43.84, QED 0.67
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(Cn2cnc3c(Nc4ccc(C(=O)NO)cc4)nc(Cl)nc32)cc1
InChIKey: KKMODUSVCDDWLD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 expressed in baculovirus using fluorogenic peptide p53 residues 379-382 (RHKK(Ac)AMC) as substrate by Fluorescence analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 528.96, ALogP 4.23, HBA 9, HBD 5, PSA 160.08, QED 0.09
Compound (SMILES): Cl.Oc1cccc(C2NCCc3c2[nH]c2ccc(Cl)cc32)c1
InChIKey: KOKWIYMHTUZOBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor stably expressed in Flp-In-T-REx-293 cells assessed as increase in Gq-mediated calcium flux by Fluo-4 direct dye based FLIPR Tetra assay
Measurement: EC50 = 3304 nM (pChEMBL 5.480000019073486)
Descriptors: MW 298.77, ALogP 3.76, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): CN1CCc2ccc(OCCCN3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2C1=O
InChIKey: WUPATJHWIBFKHY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 2.63, HBA 6, HBD 0, PSA 54.48, QED 0.62
Compound (SMILES): COCC/C(=N\S(=O)(=O)Cc1ccc(Cl)c(Cl)c1)Nc1ccc(Oc2ccnc3cc(OC)c(OC)cc23)c(F)c1
InChIKey: UVLCZBZBEZKBQE-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) using poly (Glu, Tyr)4:1 as substrate in presence of ATP measured after 30 mins by HTRF assay
Measurement: IC50 = 8.38 nM (pChEMBL 8.079999923706055)
Descriptors: MW 622.5, ALogP 6.87, HBA 7, HBD 1, PSA 108.34, QED 0.14
Compound (SMILES): O=C(Nc1ccc(Oc2ccc3ccccc3c2Br)c(Cl)c1)c1ccc(C(F)(F)F)cc1O
InChIKey: KWOIKIFRJYDRCS-UHFFFAOYSA-N
Target: STE20/SPS1-related proline-alanine-rich protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEW8
Assay: Inhibition of SPAK (unknown origin) by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 536.73, ALogP 8.02, HBA 3, HBD 2, PSA 58.56, QED 0.28
Compound (SMILES): CS(=O)(=O)NCc1cc(F)cc(-c2cncc3[nH]c(-c4n[nH]c5ccc(-c6cncc(NC(=O)C7CC7)c6)nc45)cc23)c1
InChIKey: IWXRTBYHKHMNMU-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 596.65, ALogP 4.77, HBA 7, HBD 4, PSA 158.41, QED 0.2
Compound (SMILES): Fc1ccc(CNc2nc(N3CCOCC3)nc3cc(-c4cccs4)ccc23)cc1F
InChIKey: OPZCPHNZTMZSPX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction in PGE2 production using 10 uM arachidonic acid as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 438.5, ALogP 5.09, HBA 6, HBD 1, PSA 50.28, QED 0.47
Compound (SMILES): Cc1nnc(N2CC3CCC(C2)C3Nc2nc3n(n2)CCCN3c2ccc(OC(F)(F)F)cc2)o1
InChIKey: XPXLGOGXIRCYED-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human H4 cells overexpressing human APP695 K595N/M596L mutant assessed as decrease in amyloidbeta42 levels at 24 hrs by Alphalisa method
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 490.49, ALogP 3.74, HBA 10, HBD 1, PSA 97.37, QED 0.57
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3ccc(S(C)(=O)=O)cc3)cc12)c1ccccc1
InChIKey: ODEDTSCHBGABDQ-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 392.48, ALogP 4.2, HBA 5, HBD 2, PSA 87.74, QED 0.53
Compound (SMILES): COc1ccc(Cl)cc1-c1nn(C)cc1NC(=O)c1cncc2cccnc12
InChIKey: CKZVAGSZXQDMER-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 393.83, ALogP 3.94, HBA 6, HBD 1, PSA 81.93, QED 0.57
Compound (SMILES): Cn1cc(-c2cc(-c3cnn(C4(CC#N)CN(CC(F)(F)F)C4)c3)n3ncnc3c2)cn1
InChIKey: ZFWQWZIPMKNTLV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected Sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 441.42, ALogP 2.48, HBA 9, HBD 0, PSA 92.86, QED 0.47
Compound (SMILES): FC(F)(F)c1cc2[nH]cc(-c3ccc4c(-c5nc(N[C@H]6CCCNC6)ncc5C(F)(F)F)c[nH]c4c3)c2cn1
InChIKey: GVVKSIRKDCRCIZ-AWEZNQCLSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 545.49, ALogP 6.37, HBA 5, HBD 4, PSA 94.31, QED 0.2
Compound (SMILES): Clc1ccc2c(c1)nc1[nH]nc(C3CCN(c4ccccn4)CC3)n12
InChIKey: GLYUGSLFCFIWKI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 352.83, ALogP 3.64, HBA 5, HBD 1, PSA 62.11, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(=N\O)c2ccc(F)cc2)c2nonc12
InChIKey: VYDYZRWQSRONCB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 317.24, ALogP 2.52, HBA 7, HBD 2, PSA 126.68, QED 0.25
Compound (SMILES): COc1ccc(-c2cccc(C#N)c2)n2nc(C3(CC(=O)O)CC3)nc12
InChIKey: GNVCPEXHKMMROT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 348.36, ALogP 2.78, HBA 6, HBD 1, PSA 100.51, QED 0.76
Compound (SMILES): COCc1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2cc(Cl)nn12
InChIKey: IPQYRXKDSURMLJ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) using Ac-Trp-Leu-Arg-Ser-Arg^Cys(PT14)-NH2 as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 434.25, ALogP 2.8, HBA 9, HBD 2, PSA 124.15, QED 0.5
Compound (SMILES): Cn1cc(-c2cnc3[nH]nc(-c4cc5cccnc5[nH]4)c3c2)cn1
InChIKey: NHNMGPSJHCVDJD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 315.34, ALogP 2.9, HBA 5, HBD 2, PSA 88.07, QED 0.52
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3c[nH]c4ncccc34)oc12
InChIKey: IPUCXNIZMLPMNK-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 189.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 402.41, ALogP 4.52, HBA 6, HBD 1, PSA 86.58, QED 0.45
Compound (SMILES): N#Cc1ccc(OC[C@@H](N)CCNS(=O)(=O)c2ccccc2C(F)(F)F)cc1F
InChIKey: ILDUBOLZSBGTOQ-ZDUSSCGKSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.41, ALogP 2.79, HBA 5, HBD 2, PSA 105.21, QED 0.63
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](Cc3ccccc3)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: SILMEZJWWQTRJT-LLNQJMKISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 2.58 nM (pChEMBL 8.59000015258789)
Descriptors: MW 464.56, ALogP 2.48, HBA 6, HBD 3, PSA 91.26, QED 0.61
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(Cn3cc(-c4cccs4)nn3)cc2)no1
InChIKey: NTDQKAJVDYLBKU-NTISSMGPSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 687 nM (pChEMBL 6.159999847412109)
Descriptors: MW 420.5, ALogP 3.14, HBA 8, HBD 2, PSA 122.74, QED 0.38
Compound (SMILES): NC(=O)c1cc(S(=O)(=O)N2CCCCC2)sc1NC(=O)c1ccn[nH]1
InChIKey: AZZARTTVQWAZFE-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in human CFBE41o- cells co-expressing YFP incubated for 10 mins by halide potentiator assay
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 383.46, ALogP 1, HBA 6, HBD 3, PSA 138.25, QED 0.71
Compound (SMILES): O=C(Nc1c2c(cc3c1CCC3)CCC2)NS(=O)(=O)/C=C/c1cscn1
InChIKey: UCUJYTPBZPMNEH-BQYQJAHWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 389.5, ALogP 3.24, HBA 5, HBD 2, PSA 88.16, QED 0.84
Compound (SMILES): COc1ccc(/N=N/c2sc(N/N=C3\C(=O)N(Cc4ccccc4)c4ccc(Cl)cc43)nc2C)cc1
InChIKey: VWRXEASLPIFFKL-GWDBHANASA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 517.01, ALogP 6.89, HBA 8, HBD 1, PSA 91.54, QED 0.21
Compound (SMILES): O=C(/C=C/CCc1ccccc1)c1ccccc1F
InChIKey: AQGNJJKFVQNIBT-NTUHNPAUSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 254.3, ALogP 4.2, HBA 1, HBD 0, PSA 17.07, QED 0.58
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(OC(F)F)c(C3=CCNCCC3)c2)n1
InChIKey: UQBQMWLGFSNAIR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 375.42, ALogP 3.94, HBA 6, HBD 3, PSA 71.1, QED 0.71
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCNC(C)=O)cc32)c1C
InChIKey: BZYRCHBRDGOULK-QNGOZBTKSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13131
Assay: Inhibition of recombinant human His6-tagged AMPK alpha1 using ULight CRBtide as substrate incubated for 1 hr followed by substrate addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 465.6, ALogP 2.87, HBA 4, HBD 4, PSA 106.33, QED 0.4
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: BSUKRXZZCDPRGZ-CUZNLEPHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1210.45
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCCNc2nccc(-c3c(-c4cccc(N)c4)nc4sccn34)n2)cc1
InChIKey: RRFQKNQRIZCAGR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 549.68, ALogP 4.28, HBA 10, HBD 3, PSA 136.53, QED 0.16
Compound (SMILES): Cn1c(=O)oc2cc(NC(=O)CCN3CCC(Cc4ccccc4)CC3)ccc21
InChIKey: QEDRWYMVDCTGFZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by Ellman's method
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 393.49, ALogP 3.41, HBA 5, HBD 1, PSA 67.48, QED 0.7
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](CC(=O)O)Cc1ccccc1)C(C)C
InChIKey: JUYMZGDZEIVCMZ-ZKMKTHNESA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1079.31
Compound (SMILES): O=C(Cn1c(CCNCc2ccccc2)nc2ccccc21)Nc1ccc2c(c1)CCC2
InChIKey: PKUFMQLXKTUFMC-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 30700 nM (pChEMBL 4.510000228881836)
Descriptors: MW 424.55, ALogP 4.5, HBA 4, HBD 2, PSA 58.95, QED 0.41
Compound (SMILES): O=C(Nc1ccc(Nc2n[nH]c(=O)c3ccccc23)cc1)Nc1cccc(C(F)(F)F)c1
InChIKey: YBGJWKPSMJTZOD-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of AuroraB (unknown origin) by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 439.4, ALogP 5.33, HBA 4, HBD 4, PSA 98.91, QED 0.35
Compound (SMILES): N#Cc1cc(F)cc2c(CCC(=O)N[C@@H]3C(=O)NC[C@H]3O)c(-c3ccc(F)cc3)[nH]c12
InChIKey: XRNSULQUZIZBGE-UTKZUKDTSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 (unknown origin) in HEK293 cells assessed as thallium influx incubated for 30 mins by FLIPR based thallium influx assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 424.41, ALogP 1.89, HBA 4, HBD 4, PSA 118.01, QED 0.5
Compound (SMILES): Cc1ccccc1OCC#Cc1cnc(C(=O)NCC(=O)O)c(O)c1
InChIKey: GJTRPZKFLNCFRV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 70.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 340.34, ALogP 1.34, HBA 5, HBD 3, PSA 108.75, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: SUYRLPGKCVVVEL-SSNHPIBPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 753.91, ALogP 0.34, HBA 7, HBD 10, PSA 274.5, QED 0.05
Compound (SMILES): Cc1ccc(F)c(S(=O)(=O)Nc2ccc(-c3nc(OC[C@H]4CN(CCCCCCOCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)CCO4)c4cn[nH]c4n3)cc2)c1
InChIKey: RTFQFPZKDYMMMJ-RIAKQDHQSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: % Activity remaining of S6K1 in the Dundee kinase panel at 1.0 µM
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 1157.4
Compound (SMILES): CCCCCn1cc(-c2cccc(C(F)(F)F)c2)nc1N.Cl
InChIKey: ZUBRIBBDHJOFOA-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 stably expressed in HEK293 cells cotransfected with secreted alkaline phosphatase assessed as induction of NFkappaB activation by quanti-blue SEAP reporter gene-based spectrophotometric method
Measurement: EC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 297.32, ALogP 4.34, HBA 3, HBD 1, PSA 43.84, QED 0.83
Compound (SMILES): Cc1cc(CC2(C#N)CCc3cc(O)ccc32)ccc1O
InChIKey: DCYWQJDQZNEBGT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at human ERbeta receptor expressed in HEK293T cells transfected with pGL4.27-(ERE)3-Luc assessed as transcriptional activation measured after 16 hrs by Dual-Glo luciferase assay
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 279.34, ALogP 3.36, HBA 3, HBD 2, PSA 64.25, QED 0.89
Compound (SMILES): N#Cc1ccccc1COC(c1ccc(C2(S(=O)(=O)c3ccc(F)cc3)CCCC2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: SXDNMIOVAAUQPF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells by Gal4 reporter assay
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 585.54, ALogP 7.48, HBA 4, HBD 0, PSA 67.16, QED 0.21
Compound (SMILES): CCCCCCCCCOCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DMXVUOGFRWKZBY-HAXDFEGKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 530.6, ALogP 0.17, HBA 13, HBD 4, PSA 201.01, QED 0.23
Compound (SMILES): COC(=O)CCCCCCCCC(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GSZDZVZLDONQBT-RAXVHSSMSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 544.59, ALogP -0.3, HBA 14, HBD 4, PSA 218.08, QED 0.18
Compound (SMILES): O=C1NC(=O)/C(=C/C2(c3ccc(-c4ccc5cccc(F)c5c4)[nH]c3=O)CCCC2)O1
InChIKey: HCJJZTVYMDJOJH-MOSHPQCFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 expressed in Chem-1 cell membranes incubated for 2 hrs by TopCount scintillation plate reader analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 418.42, ALogP 4.3, HBA 4, HBD 2, PSA 88.26, QED 0.62
Compound (SMILES): CCN(CCCCOc1ccc(C2CC(=O)c3c(O)cc(OCCCCN(CC)Cc4ccccc4OC)cc3O2)cc1)Cc1ccccc1OC
InChIKey: RFJJUATUWWQTAO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 710.91, ALogP 8.48, HBA 9, HBD 1, PSA 89.93, QED 0.09
Compound (SMILES): COc1ccc([C@H](C)NC(=O)Cn2nnc3ccc(F)cc3c2=O)cc1
InChIKey: POUOYHMMTHSEKJ-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 356.36, ALogP 1.82, HBA 6, HBD 1, PSA 86.11, QED 0.75
Compound (SMILES): COC(=O)c1sccc1Nc1nc(Nc2ccc(N3CCC(N4CCCC4)CC3)cc2OC)ncc1[N+](=O)[O-]
InChIKey: DWBIEPRODGMHQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using casein as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 553.65, ALogP 4.79, HBA 12, HBD 2, PSA 134.99, QED 0.21
Compound (SMILES): O=S1(=O)CCc2c(C3CC3)nn(-c3cccc(F)c3)c2O1
InChIKey: GQDBAXHVJMCUAQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 308.33, ALogP 2.15, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): CC(C)[C@@H]1N(C(=O)C(F)(F)F)CC[C@@]12C(=O)N(c1cccc(-c3ccc(CO)c(S(C)(=O)=O)c3)c1)c1ccccc12
InChIKey: DZRWUTGASMVWBJ-WNJJXGMVSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inverse agonist activity at human LXRalpha transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 8160 nM (pChEMBL 5.090000152587891)
Descriptors: MW 586.63, ALogP 4.98, HBA 5, HBD 1, PSA 94.99, QED 0.46
Compound (SMILES): CC(C)NC(=O)CCn1c(=O)c2ccccc2n2c(=S)[nH]nc12
InChIKey: YATBHHZNVXTYJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 331.4, ALogP 1.62, HBA 6, HBD 2, PSA 84.19, QED 0.71
Compound (SMILES): NC(=O)[C@@H](c1ccccc1)N(C(=O)c1cccnc1N)[C@@H]1CCc2c(F)cc(Cl)cc21
InChIKey: UQWXSZBNADPSOU-WOJBJXKFSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 438.89, ALogP 3.81, HBA 4, HBD 2, PSA 102.31, QED 0.63
Compound (SMILES): O=S1(=O)CCc2c(CN3CCOCC3)nn(-c3ccccc3Cl)c2O1
InChIKey: XNGXTPIXENFXAO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 383.86, ALogP 1.62, HBA 7, HBD 0, PSA 73.66, QED 0.75
Compound (SMILES): COc1ccc(-c2c([C@H](C)Nc3nc(N)nc(N)c3C#N)c(-c3ccccc3)c(=O)n3cc(F)ccc23)cc1
InChIKey: BQCMIJCXWCRQBL-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human Raji cells assessed as reduction in phosphorylation of AKT at 473 measured after 2 hr by alpha screen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 521.56, ALogP 4.78, HBA 9, HBD 3, PSA 144.35, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: WEPFBNXUKLRKTP-IISPIPJLSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.042 nM (pChEMBL 10.380000114440918)
Descriptors: MW 4269.74
Compound (SMILES): Cn1cc(NC(=O)c2cnc3ccc(N[C@H]4CCCNC4)nn23)c(C(F)F)n1
InChIKey: UEBUQGYHDQFQRH-JTQLQIEISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of recombinant human His-tagged full length IRAK4 expressed in baculovirus expression system using Ser/Thr07 peptide as substrate incubated for 1 hr by Z'lyte assay
Measurement: IC50 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 390.4, ALogP 1.82, HBA 8, HBD 3, PSA 101.17, QED 0.61
Compound (SMILES): C[C@@]1(N2CCN(c3cc4c(cnn4-c4cnn(C56CC(C5)C6)c4)cc3Cl)CC2)CC[C@H]1O
InChIKey: ARZRVTYNXYNKIE-JUZABBTASA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 452.99, ALogP 3.42, HBA 7, HBD 1, PSA 62.35, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(=O)NCCc2nc3ccccc3n2CC(=O)Nc2ccc3c(c2)CCC3)CC1
InChIKey: IALWXGWWWXEHBS-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y239
Assay: Antagonist activity at human NOD1 expressed in HEK293 cells assessed as reduction in C12-iE-DAP-induced NF-kappaB activation preincubated for 1 hr followed by C12-iE-DAP stimulation and measured after 18 hrs by SEAP reporter gene based spectrophotometric analysis
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 545.68, ALogP 4.47, HBA 6, HBD 2, PSA 105.56, QED 0.46
Compound (SMILES): C[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1cc2c(cnn2CCO)cc1-n1cccn1
InChIKey: YCCLQGKSPNRWEF-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG by dofetilide fluorescence polarization binding assay
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 457.49, ALogP 2.58, HBA 9, HBD 3, PSA 147.1, QED 0.34
Compound (SMILES): CCCn1nc(OCc2ccc3ccccc3c2)c2cc(N)ccc21
InChIKey: PJSUYQQJCTVEKG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1R transfected in HEK293EBNA cell membranes incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 331.42, ALogP 4.76, HBA 4, HBD 1, PSA 53.07, QED 0.54
Compound (SMILES): Cc1nn(-c2ccc(NS(N)(=O)=O)cn2)c2c1C(=O)CC(C)(C)C2Br
InChIKey: NSSAUSSRVBVSCA-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human N-terminal GST-tagged CDK2 (1 to 298 residues)/Cyclin A (174 to 432 residues) expressed in Escherichia coli Turner (DE3) cells assessed as reduction in ADP formation using PKTPKKAKKL as substrate by resorufin dye based fluorescence assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 428.31, ALogP 2.24, HBA 6, HBD 2, PSA 119.97, QED 0.73
Compound (SMILES): Cn1nc(Oc2cc(C(F)(F)F)ccc2-c2ccsc2Cl)c2sccc2c1=O
InChIKey: BOPNUPUSJBLPSH-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group D member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20393
Assay: Agonist activity at Rev-Erb alpha (unknown origin) by FRET assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 442.87, ALogP 6.19, HBA 6, HBD 0, PSA 44.12, QED 0.38
Compound (SMILES): C=CC(=O)NCc1ccc(C(C)C(=O)Nc2cc(C3CC3)[nH]n2)cn1
InChIKey: SZUGQDLEWFRQOR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14004
Assay: Inhibition of kinase tracer 236 binding to CDK13 (unknown origin) by FRET based Lantha screen Eu kinase binding assay
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 339.4, ALogP 2.23, HBA 4, HBD 3, PSA 99.77, QED 0.67
Compound (SMILES): O=S1(=O)CCn2cc(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c3cccc1c32
InChIKey: NDNVQRZXZHTRFT-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 451.47, ALogP 3.07, HBA 7, HBD 2, PSA 88.91, QED 0.64
Compound (SMILES): C[C@@H]1[C@@H](C)C/C=C(\F)C(CO)(CO)N2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
InChIKey: YFNDQLGDXMYDNP-UYOXWRSBSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Terbium-labeled BIM BH3 peptide binding to MCL1 (unknown origin) incubated for 60 mins by HTRF assay
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 662.22, ALogP 3.95, HBA 8, HBD 3, PSA 119.41, QED 0.44
Compound (SMILES): CC(C)n1nc(CN2CCCC2)nc1-c1ccc(C(C)(C)C)cc1
InChIKey: DBPRXWIAVHNOQR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from sigma-1 receptor in human Jurkat cell membrane incubated for 2 hr by liquid scintillation counting method
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 326.49, ALogP 4.42, HBA 4, HBD 0, PSA 33.95, QED 0.83
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cn1cc(C2CCCCC2)c2nccn2c1=O
InChIKey: UYDLVRBNMNQOJN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) using peptide substrate in presence of [gamma33P]ATP by image analyser
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 376.42, ALogP 2.8, HBA 6, HBD 0, PSA 76.68, QED 0.66
Compound (SMILES): CON(C)C(=O)Oc1ccc(-c2cc(=O)c3c(OC(=O)N(C)OC)cc(OC(=O)N(C)OC)cc3o2)cc1
InChIKey: BFOHLCXWDVQYDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex AChE using acetylthiocholine iodide as substrate measured after 15 mins by Ellman's method
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 531.47, ALogP 3.44, HBA 11, HBD 0, PSA 146.52, QED 0.41
Compound (SMILES): COCCNC(=O)c1cc(N2CCOCC2)nc(N(C)CCc2ccccc2)n1
InChIKey: JMHFMHNOTWXAGU-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 399.5, ALogP 1.37, HBA 7, HBD 1, PSA 79.82, QED 0.64
Compound (SMILES): CS(=O)(=O)[N-]C(=O)Nc1c2c(cc3c1CCC3)CCC2.[Na+]
InChIKey: ILJCFPDQDLVTIG-UHFFFAOYSA-M
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 294.38, ALogP 1.75, HBA 3, HBD 2, PSA 75.27, QED 0.87
Compound (SMILES): O=C(CCc1cn(-c2ccc(O)cc2)nn1)Nc1ccccc1
InChIKey: RVKXWBNTHGOIMF-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF tautomerase activity expressed in Escherichia coli BL21 using 4-hydroxyphenyl pyruvic acid as substrate preincubated for 15 mins followed by substrate addition and measured for 10 mins in presence of 0.5 mM EDTA by UV absorbance analysis
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 308.34, ALogP 2.54, HBA 5, HBD 2, PSA 80.04, QED 0.76
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC#N)cc(N2CCOCC2)n1
InChIKey: ABFJWLCKLOEENU-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 30902.95 nM (pChEMBL 4.510000228881836)
Descriptors: MW 380.45, ALogP 1.25, HBA 7, HBD 1, PSA 94.38, QED 0.72
Compound (SMILES): COc1cc2ncnc(Nc3ccc(NC(=O)c4ccccc4Cl)cc3)c2cc1OC
InChIKey: NDXYATZOVPNGPU-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 434.88, ALogP 5.3, HBA 6, HBD 2, PSA 85.37, QED 0.43
Compound (SMILES): O=C(Cc1ccc(Nc2ncnc3[nH]ccc23)cc1)Nc1ccc2c(c1)OCO2
InChIKey: SHFOAGUNGXGRLU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 387.4, ALogP 3.61, HBA 6, HBD 3, PSA 101.16, QED 0.48
Compound (SMILES): CNC(=O)[C@@H](C)N(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CCCC2)n1
InChIKey: UEJPPFOPQURDKT-CYBMUJFWSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.46, ALogP 2.02, HBA 5, HBD 2, PSA 107.63, QED 0.64
Compound (SMILES): Cc1ccc([C@@H]2CCCN2Cc2cc(N3CCN(C)CC3)nc(C)n2)nc1
InChIKey: YSIJBVOXDOUPSR-FQEVSTJZSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of APC-conjugated anti-human CXCR4 clone 12G5 binding to CXCR4 in human HPBALL cells measured after 3 hrs by FACS analysis
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 366.51, ALogP 2.58, HBA 6, HBD 0, PSA 48.39, QED 0.83
Compound (SMILES): CN1C(=O)CCC(N2C(=O)c3cccc(NCCNC(=O)CCCCCCCCCCC(=O)N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)c3C2=O)C1=O
InChIKey: BFHBWQUTCXAXMP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human C-terminal His-tagged PARP1 expressed in Sf9 insect cells preincubated for 20 mins in presence of activated DNA followed by 32P-NAD+ addition and further incubated for 2 hrs by chemiluminescence assay
Measurement: IC50 = 2.64 nM (pChEMBL 8.579999923706055)
Descriptors: MW 891.01, ALogP 4.81, HBA 10, HBD 3, PSA 202.26, QED 0.09
Compound (SMILES): Clc1ccnc2ccc(-c3c[nH]c4ncccc34)cc12
InChIKey: DCEQQTFFVRJVHP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of N-terminal GST tagged human DYRK1B expressed in Sf21 cells incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 279.73, ALogP 4.43, HBA 2, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(F)F)c(F)c2)CC1
InChIKey: XMLIOBUIKWINST-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: FRET-displacement assay: FRET assays to determine Ki for the compounds of Table I were carried out as described previously (Lee et al. Analytical Biochemistry 434 (2013) 259-268). In order to prevent leaching of fluorescence impurities from the plastic tube and non-specific binding to sEH inhibitors, the inhibitor stock solution (10 mM, DMSO) was stored in glass vials. In addition, sEH was diluted to desired concentration (20 nM) with sodium phosphate buffer (PB) (100 mM sodium phosphate, pH 7.4, 0.01% gelatin) to avoid loss of protein from non-specific binding to the cuvette surface. All buffer used in this assay was filtered by sterilized filtration unit (Millipore Durapore PVDF Membrane, pore size: 0.22 um).Measurement in 96-Well PlatesAll the measurement for FRET-based displacement assay in 96-well plate format were done in TECAN Infinite M1000 Pro 96 well fluorescence plate reader.Pre-Treatment of 96-Well PlateIn order to prevent non-specific binding of sEH or inhibitor on the 96-well plate, the 96 well plates were pre-incubated with PB with 0.1% gelatin overnight at rt. The gelatin coats the plate and prevents non-specific binding of sEH and sEH inhibitors to the plate. The buffer was discarded and the plate was dried before use.Assay ProcedureThe sEH stock was diluted to the desired concentration (20 nM) by PB (100 mM sodium phosphate, 0.1% gelatin, pH 7.4). ACPU (one equivalent to sEH, 10 mM, Ethanol) was added to the sEH solution and was incubated for 2 h at rt. The sEH-ACPU mixture (20 nM, 100 mM sodium phosphate, 0.1% gelatin, pH 7.4, 150 uL) was added to each well.The baseline fluorescence (F0) (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured after the z-position and gain were optimized automatically by the fluorometers. The z and gain value was noted and will be used for the later fluorescent measurement. Because DMSO has been known to quench fluorescence. 1% DMSO in PB was served as a control (FDMSO). The desired concentration of inhibitors which is the concentration that 100% of sEH was bound to inhibitor, was added at the first well and was further diluted by 2-fold across the rest of the wells. Based on our study, 12 datum points which correspond to 12 different concentrations of the inhibitor, provide significant data to calculate the accurate Ki for the inhibitors. The samples were incubated at 30° C. for 1.5 h. Then, the fluorescence (λexcitation at 280 nm, λemission at 450 nm) of the samples was measured using the z-position and gain values that previously obtained.
Measurement: Ki = 2.94 nM (pChEMBL 8.529999732971191)
Descriptors: MW 361.34, ALogP 3.37, HBA 2, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): Nc1nccc(COc2ccc3nc(N[C@@H]4CCCC[C@H]4O)sc3c2F)c1Cl
InChIKey: FMCLDFJJIAZKCA-DGCLKSJQSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of AlexaFluor-labeled tracer 236 binding to recombinant human His-tagged CSF1R (538 to 910 residues) preincubated for 20 mins followed by Eu-labeled anti-His antibody addition and measured after 90 mins by FRET based LanthaScreen assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 422.91, ALogP 4.36, HBA 7, HBD 3, PSA 93.29, QED 0.57
Compound (SMILES): CO[C@H]1CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: PNLMCNAXDCPSHW-HOTGVXAUSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 488.51, ALogP 3.67, HBA 6, HBD 3, PSA 95.17, QED 0.51
Compound (SMILES): C#CCN1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: KOXYZQSETQEPGB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 386.5, ALogP 3.96, HBA 6, HBD 1, PSA 58.87, QED 0.67