lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Affinity Biochemical interaction: (Eurofins radiometric assay) EUB0000008b DYRK1A
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human TRKa using Ulight-Poly GAT[EAY(1:1:1)]n as substrate incubate for 10 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Selectivity interaction (Eurofins binding assay) EUB0000008b CLK3
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of recombinant human TRKb using Ulight-Poly GAT[EAY(1:1:1)]n as substrate incubate for 10 mins by LANCE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Z02
Assay: Selectivity interaction (Eurofins binding assay) EUB0000008b HIPK1
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TRKc (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Selectivity interaction (Eurofins binding assay) EUB0000008b HIPK2
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): C=CC(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: RMTJSBZCZKCYHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using Poly(Glu4,Tyr1) as substrate in presence of ATP
Measurement: IC50 = 21.7 nM (pChEMBL 7.659999847412109)
Descriptors: MW 405.46, ALogP 2.83, HBA 7, HBD 1, PSA 95.5, QED 0.67
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2X6
Assay: Selectivity interaction (NanoBRET assay (using HEK293T cells)) EUB0000008b HIPK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1
InChIKey: HEAGNKNMQVIVMM-UHFFFAOYSA-N
Target: Homeodomain-interacting protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NE63
Assay: Selectivity interaction (NanoBRET assay (using HEK293T cells)) EUB0000008b HIPK4
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 352.4, ALogP 4.96, HBA 5, HBD 0, PSA 56.74, QED 0.46
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1
InChIKey: AKIBGBJFUGFCIJ-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant full length human CDK2/CyclinE expressed in insect cells using FL-Ahx-QSPKKG-CONH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 415.93, ALogP 3.57, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): O=C(O)CC1CC(=O)N1C(=O)NCc1ccccc1
InChIKey: XTNLRPMBRFOVIZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Antagonist activity at alpha2bbeta3 in human HEL cells assessed as reduction in cell adhesion to fibrinogen pre-incubated for 30 mins before fibrinogen and further incubated for 1 hr by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 262.26, ALogP 0.97, HBA 3, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1
InChIKey: AKIBGBJFUGFCIJ-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of recombinant full length human His-tagged CDK1/CyclinB expressed in baculovirus infected insect cells using 5FAM-RRRFRPASPLRGPPKCOOH as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 415.93, ALogP 3.57, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): O=C(O)CC1CC(=O)N1C(=O)NCc1ccccc1
InChIKey: XTNLRPMBRFOVIZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Antagonist activity at alpha4beta1 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to VCAM1 pre-incubated for 30 mins before VCAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 262.26, ALogP 0.97, HBA 3, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1
InChIKey: AKIBGBJFUGFCIJ-LSDHHAIUSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60563
Assay: Inhibition of recombinant full length human N-terminal GST-fused CDK9 (1 to 372 residues)/His-tagged CyclinT1 (1 to 726 residues) expressed in baculovirus infected insect cells using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by MgCl2 addition and measured after 90 mins in presence of 5 mM ATP by mobility shift assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 415.93, ALogP 3.57, HBA 5, HBD 2, PSA 88.91, QED 0.8
Compound (SMILES): O=C(O)CC1CC(=O)N1C(=O)NCc1ccccc1
InChIKey: XTNLRPMBRFOVIZ-UHFFFAOYSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Agonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as increase in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 262.26, ALogP 0.97, HBA 3, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): O=C(O)CC1CC(=O)N1C(=O)NCc1ccccc1
InChIKey: XTNLRPMBRFOVIZ-UHFFFAOYSA-N
Target: Integrin alpha-L/beta-2 (LFA-1) (PROTEIN COMPLEX), Homo sapiens
UniProt: P20701
Assay: Antagonist activity at alphaLbeta2 in human Jurkat E6.1 cells assessed as reduction in cell adhesion to ICAM1 pre-incubated for 30 mins before ICAM1 and further incubated for 30 mins by nitrophenyl-N-acetyl-beta-D-glucosaminide substrate based chromogenic assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 262.26, ALogP 0.97, HBA 3, HBD 2, PSA 86.71, QED 0.79
Compound (SMILES): CCCCOc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BOTDZEGDCZIKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 497.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.57, ALogP 2.08, HBA 6, HBD 4, PSA 156.69, QED 0.37
Compound (SMILES): S=C(SSC(=S)n1c2ccccc2c2ccccc21)n1c2ccccc2c2ccccc21
InChIKey: DFUCZHGNBRCPSK-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.7, ALogP 8.25, HBA 6, HBD 0, PSA 9.86, QED 0.16
Compound (SMILES): NC(=O)C(Br)C1CCCC1
InChIKey: QGBAGJFSWPOCAT-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.08, ALogP 1.43, HBA 1, HBD 1, PSA 43.09, QED 0.68
Compound (SMILES): C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc(C(=O)O[C@H]2CCCN(C(=O)[C@H]3COC(=O)C3)C2)cc1)c1ccc(C2CC2)cc1
InChIKey: SFVKRSLKLGFNMD-IGNJYQIWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human glucocorticoid receptor in PBMC assessed as inhibition of LPS-induced TNFalpha release
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 602.61, ALogP 4.46, HBA 7, HBD 1, PSA 111.24, QED 0.42
Compound (SMILES): CC(C)CC(=O)Nc1ccncc1NC(=O)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: QALWCXJXRVPKFL-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 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 511.63, ALogP 5.24, HBA 6, HBD 3, PSA 115.9, QED 0.3
Compound (SMILES): O=C(O)c1cc(NCc2ccccc2Cl)ccc1N1CCOCC1
InChIKey: QIEPONPDOLBLIU-UHFFFAOYSA-N
Target: 1-phosphatidylinositol phosphodiesterase (SINGLE PROTEIN), Bacillus cereus
UniProt: P14262
Assay: Inhibition of recombinant Bacillus cereus N-terminal His6-tagged full length PC-PLC 3C Protease cleavage site expressed in Escherichia coli BL21(DE3) cells using phosphatidylcholine as substrate by amplex red assay relative to control
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 346.81, ALogP 3.49, HBA 4, HBD 2, PSA 61.8, QED 0.87
Compound (SMILES): Cc1nc(CN(C)[C@H]2CCCc3cccnc32)cc(N2CCN(C)C[C@@H]2C)n1
InChIKey: DJSALXFDFCOWBD-JXFKEZNVSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.54, ALogP 2.83, HBA 6, HBD 0, PSA 48.39, QED 0.81
Compound (SMILES): NC1CC1(F)c1ccc(S(F)(F)(F)(F)F)cc1
InChIKey: KMZXDKFYIFLKNO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by solid scintillation counting method
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 277.23, ALogP 4.24, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): CC(C)COc1cccc(C(=O)N[C@H]2COCCCCOC[C@@H](C(=O)N(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC2=O)c1
InChIKey: VPOXEAGWBHRROA-YBVOJSTASA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 730.9, ALogP 1.25, HBA 9, HBD 4, PSA 184.71, QED 0.31
Compound (SMILES): COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)ccc1OCc1ccc2c(c1)OCO2
InChIKey: NYDOHPUVDMRXQN-ODLFYWEKSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 8140 nM (pChEMBL 5.090000152587891)
Descriptors: MW 460.44, ALogP 4.19, HBA 8, HBD 0, PSA 89.52, QED 0.31
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)N2C[C@@H](C(=O)C3CCCC3)Cc3cc(Cl)ccc32)CC1
InChIKey: WJADXPRPSPYOJG-QFIPXVFZSA-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 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 466.03, ALogP 5.33, HBA 3, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): CCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)N[C@H](CC(=O)O)Cc4c[nH]c5ccccc45)CC[C@@H]32)C1
InChIKey: DHBCQICNFMVTNL-FVSYVOCDSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 704.01, ALogP 9.42, HBA 4, HBD 4, PSA 120.52, QED 0.14
Compound (SMILES): COc1ccc([C@@H]2NC(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: SJZWCXMFFFEJAL-GJZGRUSLSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 345.79, ALogP 2.71, HBA 3, HBD 3, PSA 79.46, QED 0.75
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(=O)N[C@H](C)C(=O)O)cc2OC2CCN(C(=O)OC(C)(C)C)CC2)c(Cl)c1Cl
InChIKey: CEDOVDFAPKPYNH-CQSZACIVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using biotinylated oligonucleotide as substrate incubated for 30 mins in presence of ATP by fluorescence-based microplate reader assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 583.47, ALogP 4.86, HBA 6, HBD 4, PSA 150.06, QED 0.36
Compound (SMILES): CC[C@H](c1nc2cccc(F)c2c(=O)n1C1CC1)n1nc(-c2ccc(OC)c(F)c2)c2c(N)ncnc21
InChIKey: HTUBTEAYSCSTIY-GOSISDBHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 503.51, ALogP 4.41, HBA 9, HBD 1, PSA 113.74, QED 0.37
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(S(C)(=O)=O)c2)n1
InChIKey: PPJCWIBZYANFBE-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of His-tagged human CDK9/cyclin T1 expressed in insect cells using biotin Ttds-YISPLKSPYKISEG as substrate preincubated for 15 mins followed by ATP and substrate addition and measured after 25 mins by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 374.4, ALogP 2.83, HBA 7, HBD 1, PSA 94.07, QED 0.73
Compound (SMILES): CCCC(C)COc1ccc([C@H](Cc2nnc(C)o2)NC(=O)[C@@H](C)c2ccccc2)cc1
InChIKey: UGMMZBLLNBLYPK-GRZKKUKKSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in CHO cells assessed as inhibition of forskolin-induced cAMP production by TR-FRET assay
Measurement: EC50 = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 435.57, ALogP 5.4, HBA 5, HBD 1, PSA 77.25, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)C/C(=N\NC(=O)c2ccc(S(N)(=O)=O)cc2)c2cc3ccccc3oc2=O)cc1
InChIKey: AUYOZHUNENEDCT-HPNDGRJYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1352 nM (pChEMBL 5.869999885559082)
Descriptors: MW 539.59, ALogP 2.36, HBA 8, HBD 2, PSA 165.97, QED 0.21
Compound (SMILES): COc1cccc(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c1
InChIKey: XAFUNCCNVDIBPB-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin)
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 551.74, ALogP 4.81, HBA 6, HBD 1, PSA 71.84, QED 0.34
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3[nH]ccc23)CC1
InChIKey: KOWBAFDEMIDBCY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]methylspiperone from human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 447.91, ALogP 4.57, HBA 3, HBD 2, PSA 57.36, QED 0.52
Compound (SMILES): C=C1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@@H]6OC(C)(C)OC[C@@]6(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BIEVGCOOBKZLFD-PRGPMLBASA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of CES2A1 in human liver microsomes using D-luciferin methyl ester as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 496.73, ALogP 7.53, HBA 3, HBD 1, PSA 55.76, QED 0.38
Compound (SMILES): O=C(NO)c1cnc(N[C@@H](c2ccccn2)C2CC2)c(F)c1
InChIKey: QIGZXLUBHSVIMS-CYBMUJFWSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) using luminescent substrate by HDAC-Glo assay
Measurement: IC50 = 0.351 nM (pChEMBL 9.460000038146973)
Descriptors: MW 302.31, ALogP 2.3, HBA 5, HBD 3, PSA 87.14, QED 0.58
Compound (SMILES): O=C(CN1CCCc2cnccc21)N1CCCC1
InChIKey: LOTVBHGOZRGEJW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 245.33, ALogP 1.46, HBA 3, HBD 0, PSA 36.44, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](C)c2ccccc2)c1=O
InChIKey: OCBAXQWQOJRMEL-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 388.47, ALogP 3.61, HBA 5, HBD 2, PSA 76.02, QED 0.68
Compound (SMILES): Cc1cc(-c2cnc3[nH]cc(-c4ccc(CC(=O)O)cc4)c3c2)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: RJBMMXPHHVPMMY-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 465.55, ALogP 5.59, HBA 3, HBD 2, PSA 86.29, QED 0.39
Compound (SMILES): C[C@H](NC(=O)Cn1nc2ccc(C3CC3)nn2c1=O)c1ccc(Cl)c(F)c1
InChIKey: GTZOOWGPPIJSBY-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 389.82, ALogP 2.44, HBA 6, HBD 1, PSA 81.29, QED 0.73
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)N3CCN(C)CC3)cc2OC)nc2[nH]ccc12
InChIKey: OSKFNUPAFGHESE-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 410.48, ALogP 2.5, HBA 7, HBD 2, PSA 95.61, QED 0.64
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: JYJRCFANFXWVAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 477.2 nM (pChEMBL 6.320000171661377)
Descriptors: MW 477.36, ALogP 1.66, HBA 5, HBD 4, PSA 147.46, QED 0.48
Compound (SMILES): Cc1ccc(C2CC(c3ccccc3)=NN2C(=O)Cn2c(=O)oc3ccc(Cl)cc32)cc1
InChIKey: HNTXYMCWIPEHDV-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 using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 445.91, ALogP 4.93, HBA 5, HBD 0, PSA 67.81, QED 0.45
Compound (SMILES): O=C(NCc1cn(-c2ccc(O)cc2)nn1)c1ccc(Br)o1
InChIKey: WWZYVLGHJDIPLP-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 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 363.17, ALogP 2.26, HBA 6, HBD 2, PSA 93.18, QED 0.74
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2cc(Cl)ccc2Cl)c(O)c1
InChIKey: TTWCENQSSDZJFV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 359.21, ALogP 5.3, HBA 3, HBD 2, PSA 57.53, QED 0.62
Compound (SMILES): CCS(=O)(=O)c1ccc(CNc2nc3cnc(-c4c(OC)ncnc4C4CC4)nc3n(C3CCC3)c2=O)nc1
InChIKey: AZLUKYYPAYOKPB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Reporter Gene Assay: A nuclear receptor transactivation assay is performed to quantitate the ability of test compounds to inhibit RORγ transactivation of a luciferase reporter. A similar assay is described in: Khan et al., Bioorganic & Medicinal Chemistry Letters 23 (2013), 532-536. The system uses transiently transfected HEK 293 cells cotransfected with two plasmids (pGL4.3, luc2P/GAL4UAS/Hygro, and pBIND, Gal4DBD hRORC LBD1-3). The positive control is co-transiently transfected with both plasmids, and the negative control contains the pGL4.3 promoter sequence. Assays are assembled in 384 well plates where transiently transfected cells and test compound at varying concentrations are incubated for 20-24 h.The next day, assays plates are taken out and equilibrated at RT for 20-30 minutes. Bright-Glo Luciferase Assay System is used to detect Luciferase production. After addition of Bright GLO detection reagent, the plates are incubated at RT for 20 minutes. The plates are read on an Envision plate reader to measure luminescence signal. The RLU signal is converted to POC relative to control and blank wells.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 548.63, ALogP 3.06, HBA 12, HBD 1, PSA 154.74, QED 0.33
Compound (SMILES): Cc1ccc2c(c1)N=C(C1=C[C@H](C)N(C)CC1)c1cc(Cl)ccc1N2
InChIKey: BVWADVPUSLVRJC-AWEZNQCLSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.88, ALogP 5.48, HBA 3, HBD 1, PSA 27.63, QED 0.74
Compound (SMILES): CN(C)CC1CN(C(=O)Nc2ccccc2)CCC1(O)c1ccccc1.Cl
InChIKey: YLJRWIZOOBCRDZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in CHO cells incubated for 30 mins by liquid scintillation counting method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 353.47, ALogP 2.99, HBA 3, HBD 2, PSA 55.81, QED 0.89
Compound (SMILES): C/C1=C\CC[C@]2(C)O[C@@H]2[C@H]2OC(=O)[C@@H](CN(C)CCCOc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H]2CC1
InChIKey: OXMGOSMLSNXEOA-YQJDXJATSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in mouse J774.A1 cells assessed as reduction in LPS-induced IL-1beta release
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 561.66, ALogP 2.68, HBA 10, HBD 0, PSA 138.41, QED 0.15
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(NC(C)=O)c(OC)c3)CC2)nc1-c1ccc(OC)cc1
InChIKey: OKUAQOWGKLYLEZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 79.25 nM (pChEMBL 7.099999904632568)
Descriptors: MW 583.67, ALogP 3.12, HBA 10, HBD 1, PSA 140.26, QED 0.37
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(-c4ccccc4)cc3)cnc2O1
InChIKey: LFZQBBUJHMMDHR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 335.38, ALogP 4.11, HBA 4, HBD 0, PSA 56.26, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccc(F)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: FCLCWCXFRHJMMG-JXSGGZGWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 510.51, ALogP 4.56, HBA 8, HBD 0, PSA 109.11, QED 0.44
Compound (SMILES): CCC(=O)c1cc(-c2ccc(C)cc2)n(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: WSUDEWXYBSTMRS-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at recombinant human nAChRalpha7 expressed in HEK293 Flip-In cells co-expressing RIC3 assessed as increase in intra cellular calcium level after 10 mins by fluorescence relative to control
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 382.49, ALogP 4, HBA 4, HBD 1, PSA 82.16, QED 0.68
Compound (SMILES): COc1cc(CCc2cnc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)c(OC)c3)nc2)cc(OC)c1
InChIKey: KTAFHTVOQVOCCA-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of human N-terminal GST-tagged FGFR3 (436 to end residues) expressed in baculovirus expression system using CSKtide as substrate incubated for 30 mins in presence of ATP by off-chip mobility shift assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 546.72, ALogP 4.25, HBA 9, HBD 1, PSA 75.22, QED 0.4
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCC(Cn2cc(-c3ccc4c(c3)OCO4)c3c(N)ncnc32)CC1
InChIKey: BURTXACXUWJLIR-ONEGZZNKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 1710 nM (pChEMBL 5.769999980926514)
Descriptors: MW 462.55, ALogP 2.77, HBA 8, HBD 1, PSA 98.74, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(N[C@@H](c2ccccc2)[C@@H](C)CO)c1=O
InChIKey: UAYRNLVVBAPZHO-HTAPYJJXSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin)
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 432.52, ALogP 3.21, HBA 6, HBD 3, PSA 96.25, QED 0.51
Compound (SMILES): CCP(=O)(OC)c1ccc2nc(-c3cncc(C(F)(F)F)c3)oc2c1
InChIKey: ZKWZJXRENRSUAZ-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.27, ALogP 4.48, HBA 5, HBD 0, PSA 65.22, QED 0.63
Compound (SMILES): CCCn1c(=S)sc2c(=N)n(NC(N)=O)cnc21
InChIKey: SCWUQQAFVXWQFZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes incubated for 90 mins by radioligand competition assay
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 284.37, ALogP 1.14, HBA 7, HBD 3, PSA 101.72, QED 0.74
Compound (SMILES): c1ccc(CNCC[C@H]2CCC[C@@H](c3ccccc3)C2)cc1
InChIKey: SSLAKSDPAPMJKU-WIYYLYMNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membrane incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 293.45, ALogP 5.14, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): COc1ccc2c(Oc3ccc(Nc4nccc5[nH]cc(-c6ccc(F)cc6)c(=O)c45)cc3F)ccnc2c1
InChIKey: TYOVUEVLYPWSPH-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of MET (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 522.51, ALogP 6.96, HBA 6, HBD 2, PSA 89.13, QED 0.25
Compound (SMILES): C[C@H]1CC[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)nccn23)CN1C(=O)C(C)(C)O
InChIKey: MTYKRTSOCQCEPK-DOTOQJQBSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Reversible inhibition of recombinant full length BTK (unknown origin) baculovirus infected Sf9 cells using biotinylated EQEDEPEGDYFEWLE-NH2 peptide as substrate preincubated for 60 mins followed by substrate addition and measured after 120 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 599.59, ALogP 4.65, HBA 8, HBD 3, PSA 138.74, QED 0.28
Compound (SMILES): O=C(Nc1cccc2c1N(Cc1ccc(OC3CCNCC3)cc1)CCC2)c1ccc(C(F)(F)F)nc1
InChIKey: STPLHGBKIRKUPC-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 using fluorogenic ADHP based substrate preincubated for 30 mins followed by substrate addition measured after 10 mins by horseradish peroxidase coupled fluorescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 510.56, ALogP 5.44, HBA 5, HBD 2, PSA 66.49, QED 0.46
Compound (SMILES): O=S(=O)(/C=C\c1ncccc1F)c1ccccc1Cl
InChIKey: LFPWIMWBXKJPJS-CLFYSBASSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 (unknown origin) expressed in human U2OS cells co-expressing Keap1 assessed as increase in Nrf2 nuclear translocation incubated for 6 hrs under dark condition by pathhunter assay
Measurement: EC50 = 583 nM (pChEMBL 6.230000019073486)
Descriptors: MW 297.74, ALogP 3.32, HBA 3, HBD 0, PSA 47.03, QED 0.87
Compound (SMILES): COc1ncc(-c2nc3c(N4CC(C)OC(C)C4)ncnc3s2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: LYTVUBUSBPTPLN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3Kalpha expressed in baculovirus expression system using PIP2 as substrate by ADP-Glo reagent based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 548.6, ALogP 3.85, HBA 10, HBD 1, PSA 119.43, QED 0.38
Compound (SMILES): COc1ccccc1C1c2c(C(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: RWYNHNUIRZAEBR-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 414.47, ALogP 4.95, HBA 5, HBD 1, PSA 84.25, QED 0.5
Compound (SMILES): O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1c1ccc(C(=O)O)[nH]c1=O
InChIKey: CWXNEBSQRIECMV-PJKMHFRUSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19493
Assay: Displacement of [3H]-AMPA from AMPA in rat synaptic membrane
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 310.26, ALogP -0.7, HBA 5, HBD 5, PSA 156.79, QED 0.48
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCCOc3ccccc3)nc(=O)n1CC2
InChIKey: AGXAMDRPQQZKNR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 394.43, ALogP 2.94, HBA 7, HBD 0, PSA 71.81, QED 0.57
Compound (SMILES): CCN1CC2(CCN(CCc3c(F)cccc3F)CC2)O[C@H](C)C1=O
InChIKey: YOVPWJVEUHXQCZ-CQSZACIVSA-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 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 352.43, ALogP 2.61, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(-c3cccc4c3N(C)CC4)nn2)cc1
InChIKey: UQKJBEJFOVTNBF-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of human liver mitochondrial KMO by measuring the 3-HK metabolite formation using L-kynurenine as substrate preincubated for 5 mins followed by substate addition and measured after 30 mins by LC-MS/MS analysis
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 380.47, ALogP 3.25, HBA 5, HBD 1, PSA 75.19, QED 0.75
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccccc2[N+](=O)[O-])CC1
InChIKey: JRJXWSDJMZGLBT-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 372.81, ALogP 3.98, HBA 4, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): C[C@@H](Oc1ccc(-c2cnc(N)c(-c3ccc(Cl)cc3)c2)cc1)C(=O)O
InChIKey: ZGPQAVBMVJZKPG-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.82, ALogP 4.5, HBA 4, HBD 2, PSA 85.44, QED 0.69
Compound (SMILES): O=C(Nc1cccc(C(F)(F)F)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: FDJUZSJNAVXCHM-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 413.4, ALogP 5.19, HBA 3, HBD 1, PSA 54.46, QED 0.63
Compound (SMILES): CCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)cc2)c(F)c1
InChIKey: DCBSWBORIVURIK-GUYCJALGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 393.37, ALogP 2.91, HBA 3, HBD 3, PSA 79.46, QED 0.73
Compound (SMILES): O=C(c1ccc(Cl)c(Cl)c1)N1CCC(F)(CNCCOc2cccc3c2OCCO3)CC1
InChIKey: GGRNBVPHYHLXDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by Microbeta2 scintillation counting method
Measurement: Ki = 0.195 nM (pChEMBL 9.710000038146973)
Descriptors: MW 483.37, ALogP 4.38, HBA 5, HBD 1, PSA 60.03, QED 0.59
Compound (SMILES): CN1CCN(C(=O)c2ccc(NC(=O)Nc3ccc(-c4nc(N5CCOCC5)c5cc(CN6CCN(S(C)(=O)=O)CC6)cn5n4)cc3)cc2)CC1
InChIKey: JEOYRMKVSITIGT-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P27986
Assay: Inhibition on PI3K Kinase Activity: The activity of purified kinase was detected with Kinase-Glo® Plus kinase luminescent assay by measuring the amount of the remaining Kinase in the solution after the kinase reaction was completed. Kinase reaction was performed in a 384-well white plate (Greiner), 1 μL of tested compound or control DMSO was added into each well containing 5 μL reaction buffer [10 mM Tris-HCl pH 7.5, 50 mM NaCl, 3 mM MgCl2.1 mM DTT (dithiothreitol), 0.05% CHAPS (3-[(3-Cholamidopropyl)dimethylammonio]-1-propanesulfonate, 3-(3-cholaminopropyl)-dimethylamino-1-propanesulfonic acid), and the reaction buffer was supplemented with 12 μM of substrate, D-myo-Phosphatidylinositol-4,5-bisphosphate (4,5-phosphatidyl inositol diphosphate) and 2 μM ATP (adenosine triphosphate). And then 4 μL reaction buffer containing 62.5 nM PI3Kα or non-PI3Kα control was added to initiate the kinase reaction. After reaction was performed for 1 hour at room temperature, 10 μL of Kinase Glo-Plus mixture was added and incubated for 1 hour to quench the reaction. The chemiluminescence value was detected with EnVision 2104 multifunctional microplate reader (Perkinelmer).
Measurement: IC50 = 9.59 nM (pChEMBL 8.020000457763672)
Descriptors: MW 716.87, ALogP 2.34, HBA 11, HBD 2, PSA 147.96, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZOUYSLOWBYZAOJ-NLVDHLGFSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [125I]Tyr3-neurotensin from human recombinant NTS1 stably expressed in CHO-K1 cell membranes incubated for 60 mins by gamma counter analysis
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1646.91
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)c1ccc2c(n1)CCCN2c1ccccn1
InChIKey: VZQWDBIWGNEVPY-OAHLLOKOSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-stimulated human HeLa cells assessed as reduction in kynurenine production using L-Tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 376.44, ALogP 4.19, HBA 4, HBD 1, PSA 58.12, QED 0.74
Compound (SMILES): N=C(N)Nc1cc(NC(=O)CNC(=O)C23CC4CC(CC(C4)C2)C3)cc(C(=O)NCC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)c1
InChIKey: SQTQEWRATPPDHW-QRFGUKROSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin (unknown origin) by solid phase binding assay
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 793.9, ALogP 0.53, HBA 9, HBD 9, PSA 282.08, QED 0.09
Compound (SMILES): CCCc1cc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(NC3CCN(C)CC3)c2c(=O)[nH]1
InChIKey: QJPGLBKBUZYBNM-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of FITC-GDA binding to human HSP90-beta incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 475.64, ALogP 4.64, HBA 6, HBD 2, PSA 83.02, QED 0.56
Compound (SMILES): C/C(=N\Cc1ccccc1)c1c(O)c2ccccc2[nH]c1=O
InChIKey: OMKLFSJXZNBDTE-XDHOZWIPSA-N
Target: Myosin-2 (SINGLE PROTEIN), Bos taurus
UniProt: Q9BE41
Assay: Inhibition of actin-activated bovine heart muscle myosin 2 assessed as phosphate level incubated for 6 to 24 mins by spectrophotometric method
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 292.34, ALogP 3.24, HBA 3, HBD 2, PSA 65.45, QED 0.73
Compound (SMILES): Cn1ncc2c(NC(=O)NCc3cc(C(C)(C)C)nn3-c3cccc(C(F)(F)F)c3)cccc21
InChIKey: GVNCYKLXPFHJNO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 470.5, ALogP 5.4, HBA 5, HBD 2, PSA 76.77, QED 0.42
Compound (SMILES): COc1ccc(-c2n[nH]c3c2C(c2ccccc2OC)N(c2ccc(-c4ccon4)cc2)C3=O)cc1
InChIKey: URYXFEVCDJUASP-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 478.51, ALogP 5.5, HBA 6, HBD 1, PSA 93.48, QED 0.35
Compound (SMILES): N[C@@H](C(=O)N1CC(CNc2ccc(F)cc2)C2(C1)CN(c1cc(F)cc(F)c1)C2)c1ccc(O)cc1
InChIKey: KRGNGQPCSCNVFC-IXXGTQFESA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG incubated for 4 hrs by fluorescene microplate reader assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 496.53, ALogP 3.89, HBA 5, HBD 3, PSA 81.83, QED 0.48
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2ncc(SCc3ncc(C(C)(C)C)o3)s2)cc1
InChIKey: SCIUSXXNEKMFGZ-VOTSOKGWSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 499.66, ALogP 5.03, HBA 8, HBD 2, PSA 100.36, QED 0.31
Compound (SMILES): COC(=O)CC1Cc2cc(Cl)ccc2-n2c1nnc2[C@H]1CC[C@H](Oc2ccccn2)CC1
InChIKey: CGKQLPQCUUZNKB-RZOPAKRVSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 452.94, ALogP 4.62, HBA 7, HBD 0, PSA 79.13, QED 0.53
Compound (SMILES): COc1ccnn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc12
InChIKey: ZQAWWWQCWWVDEF-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 379.78, ALogP 1.57, HBA 7, HBD 1, PSA 90.52, QED 0.73
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1csc2ccccc12)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)COCCOCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(C)(C)S)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)C(C)(C)C
InChIKey: XHUUUZFLZAMFHF-FUHCZIKHSA-N
Target: Golgi-associated PDZ and coiled-coil motif-containing protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HD26
Assay: Binding affinity to C-terminal His6 tagged CAL PDZ domain (unknown origin) expressed in Escherichia coli BL21 incubated for 1 hr by fluorescence polarization based competition assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 2137.57
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: JOEXEPHKCMJIAK-CQGCRCTPSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 3698.25
Compound (SMILES): CN1CCC(c2cn(C(=O)NCCCCc3ccccc3)c(=O)o2)CC1
InChIKey: ZFOHAORPVIPQPR-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.45, ALogP 2.83, HBA 5, HBD 1, PSA 67.48, QED 0.81
Compound (SMILES): CCC(Cc1n[nH]c2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc12)N(O)C=O
InChIKey: MKRAQPHHRZUCMJ-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 432.52, ALogP 2.96, HBA 5, HBD 2, PSA 81.69, QED 0.26