lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3nnsc3c2)C(=O)N1
InChIKey: DDJAQBRJAZWAAX-AISSWFOISA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 359.46, ALogP 2.17, HBA 7, HBD 2, PSA 88.5, QED 0.77
Compound (SMILES): Cl.O=C(N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5)c1cccc2c(C3CCCCC3)c[nH]c12
InChIKey: WBCNIAOAPQJUPC-BSRSECMNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity to mouse kappa opioid receptor expressed in CHO cell membrane assessed as inhibition constant incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 41.74 nM (pChEMBL 7.380000114440918)
Descriptors: MW 567.73, ALogP 5.28, HBA 5, HBD 4, PSA 97.82, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N(C)C)cc3)oc3ncnc(NCCO)c23)c1
InChIKey: NQOHXSMOMILDGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 443.51, ALogP 4.15, HBA 7, HBD 3, PSA 103.52, QED 0.35
Compound (SMILES): Cc1nc(NC(=O)N2C[C@H](NS(=O)(=O)c3ccc(C(=O)NO)cc3)C[C@H]2C(N)=O)sc1-c1ccnc(C(C)(C)C(F)(F)F)c1
InChIKey: PSXAFSPRXUHHRG-AEFFLSMTSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 655.68, ALogP 2.91, HBA 9, HBD 5, PSA 196.71, QED 0.18
Compound (SMILES): OC1CCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)CC1
InChIKey: SNEKRYAJCIIOFO-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 498.43, ALogP 5.36, HBA 7, HBD 3, PSA 86.2, QED 0.41
Compound (SMILES): O=C(CCN1CCC(Cc2ccccc2F)CC1)c1ccc2[nH]ncc2c1
InChIKey: LPDOQTCUPMYPFA-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 assessed as inhibition constant measured after 120 mins by scintillation counting method
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 365.45, ALogP 4.23, HBA 3, HBD 1, PSA 48.99, QED 0.67
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1
InChIKey: BFZIDBAEKWSVSX-CMRDJVCKSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.53, ALogP 4.17, HBA 5, HBD 2, PSA 66.38, QED 0.78
Compound (SMILES): Cl.O=C(N[C@@H]1CNCC[C@H]1c1ccc(F)c(F)c1)c1c(F)cc(-c2ccn[nH]2)cc1F
InChIKey: QOTDKYSHPRZUCA-IBFMDKPJSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of AKT2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.39, ALogP 3.51, HBA 3, HBD 3, PSA 69.81, QED 0.57
Compound (SMILES): OC1CCCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)n3)n2)C1
InChIKey: UUFOAMFDPPFKLS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 499.42, ALogP 4.75, HBA 8, HBD 3, PSA 99.09, QED 0.43
Compound (SMILES): CC(C)Nc1ccc([N+](=O)[O-])c(Nc2ccc3c(c2)nnn3C(=O)c2ccccc2)n1
InChIKey: WODTWIMJSXLNPP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) using SGRGK(Ac)GGK(Ac)GLGK(Ac) GGAK(Ac)RHRK-biotinylated peptide as substrate incubated for 60 mins by alpha screen assay
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 417.43, ALogP 3.99, HBA 9, HBD 2, PSA 127.87, QED 0.36
Compound (SMILES): NC(=O)N1Cc2nc(-c3ccc(Cl)c(Cl)c3)n(-c3ccnc(N[C@@H]4CCN(C(=O)C5CC5)C4)n3)c2C1
InChIKey: LGICVDGDWJJCIH-OAHLLOKOSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of JNK2 (unknown origin) assessed as incorporation of 33P-ATP
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 527.42, ALogP 3.45, HBA 7, HBD 2, PSA 122.27, QED 0.52
Compound (SMILES): CCCCCCCC[Se][Se]CCCCCCCC
InChIKey: UUWLZGKDIBYHGH-UHFFFAOYSA-N
Target: Thioredoxin reductase (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P0A9P4
Assay: Negative allosteric modulator activity at Escherichia coli TrxR using DTNB as substrate preincubated for 20 mins followed by substrate addition in presence of NADPH and measured after 60 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.37
Compound (SMILES): O=C1Nc2ccc(NCc3cccc(Cl)c3)cc2/C1=C/c1ccc[nH]1
InChIKey: OZROIPGWBBWVNK-WQRHYEAKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 349.82, ALogP 4.77, HBA 2, HBD 3, PSA 56.92, QED 0.59
Compound (SMILES): O=C1NC(NCc2ccccn2)=N/C1=C\c1ccc2ncsc2c1
InChIKey: PAEKWZJLZMSTLB-AUWJEWJLSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of N-terminal GST/His6-fused human full length CDK5 (1 to 292 residues)/N-terminal His6-fused human p25 (104 to 307 residues) coexpressed in Sf9 cells using RBERCHKtide and [gamma33P]ATP as substrate incubated for 60 mins by radiometric 33PanQinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 2.31, HBA 6, HBD 2, PSA 79.27, QED 0.72
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(-c3nnc[nH]3)cc(OC)c2n1CCCNC(=O)OCc1ccccc1
InChIKey: QSCWXZRIFPFMDP-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 14210 nM (pChEMBL 4.849999904632568)
Descriptors: MW 557.62, ALogP 3.92, HBA 10, HBD 3, PSA 153.87, QED 0.21
Compound (SMILES): Cc1ccc(-c2cnc(C(=O)NCCCCCCC(=O)NO)o2)cc1
InChIKey: DXDGOANNQHWKCJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Boc-Lys (acetyl)-AMC as substrate pretreated with compound for 1 hrs followed by substrate addition measured after 1 hrs by microplate reader analysis
Measurement: IC50 = 4.34 nM (pChEMBL 8.359999656677246)
Descriptors: MW 345.4, ALogP 2.84, HBA 5, HBD 3, PSA 104.46, QED 0.37
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C2=Cc3ccccc3C2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JQXPCRPAFWTXDG-LRMCMHORSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOR (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 532.59, ALogP 4.62, HBA 8, HBD 0, PSA 109.11, QED 0.41
Compound (SMILES): CC(C(=O)O)c1ccc(-c2ccc(C=O)cc2)c(C(F)(F)F)c1
InChIKey: AMIBTMAEURWVJS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of human recombinant AKR1C3 transfected in Escherichia coli BL21 (DE3) pLysS competent cells using S-tetralol as substrate assessed as inhibition of NADP+ dependent substrate oxidation incubated for 10 mins by fluorescence microplate reader assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 322.28, ALogP 4.37, HBA 2, HBD 1, PSA 54.37, QED 0.85
Compound (SMILES): O[C@@H]1C[C@@H]2C[C@]2(Cn2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@@H]1O
InChIKey: UKLCLLCNEQKBHK-FKQYMORYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 511.75, ALogP 2.83, HBA 7, HBD 3, PSA 96.09, QED 0.36
Compound (SMILES): COc1cc(CCOc2ccc(Cl)c3ccccc23)ccn1
InChIKey: QXZWVPTWVMVFJS-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at human GPR84 expressed in CHO-K1 cells assessed as beta-arrestin recruitment treated for 90 mins by luminescence based microplate reader analysis
Measurement: EC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 313.78, ALogP 4.52, HBA 3, HBD 0, PSA 31.35, QED 0.69
Compound (SMILES): NC1CCCN(c2nc(Nc3cccc(C(F)(F)F)c3)nc(Nc3cccc(C(F)(F)F)c3)n2)C1
InChIKey: XGXVCQCCHMERLL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 1 hrs in the presence of NADPH by absorbance based plate reader analysis
Measurement: IC50 = 1037 nM (pChEMBL 5.980000019073486)
Descriptors: MW 497.45, ALogP 5.32, HBA 7, HBD 3, PSA 91.99, QED 0.41
Compound (SMILES): C[C@H](NC(=O)Cn1ncc2sccc2c1=O)c1ccc(C(F)(F)F)cc1
InChIKey: GADOAYWDSWSSDO-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 transfected in CHO-K1 cells assessed as increase in calcium mobilization by FLIPR analysis
Measurement: EC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 381.38, ALogP 3.35, HBA 5, HBD 1, PSA 63.99, QED 0.75
Compound (SMILES): Cc1c(-c2ccccc2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: NYQPBXJWCKKTJV-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Binding affinity to human VISTA assessed as dissociation constant by SPR assay
Measurement: Kd = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 357.46, ALogP 4.29, HBA 3, HBD 3, PSA 60.94, QED 0.45
Compound (SMILES): COC(=O)c1cc(Cl)c(O)c(S(=O)(=O)Nc2cc(-c3ccccc3)c(F)cc2F)c1
InChIKey: YSTSHUWHIDBZAK-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ACLY (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 453.85, ALogP 4.58, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): CCCCc1nc2c(N)nc3ccsc3c2n1Cc1ccc(CN(C)C)cc1
InChIKey: WMPWSEMYSZGHAS-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK-Blue hTLR8 cells by reporter gene assay
Measurement: EC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 393.56, ALogP 4.68, HBA 6, HBD 1, PSA 59.97, QED 0.5
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](C(=O)NC4CCNC(=O)C4)[C@@H](O)[C@H]3O)c3ncnc(N)c23)n1
InChIKey: RJRLHKGWKCXPER-SXWGZMFYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates incubated for 60 mins and measured by TopCount scintillation counter method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 456.46, ALogP -1.57, HBA 11, HBD 5, PSA 182.44, QED 0.31
Compound (SMILES): Cl.NCCCCN1N=C(CCc2ccc(O)cc2)c2ccc(C(=O)NCCOc3ccccc3)cc2N(Cc2ccc(-c3ccccc3)cc2)C1=O
InChIKey: UXWMXPCEYFOCGR-UHFFFAOYSA-N
Target: Guanine nucleotide-binding protein G(q) subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P50148
Assay: Antagonist activity at hUII-activated RLucII-tagged Galpha-q (unknown origin) expressed in HEK293 cells co-expressing human UT/GFP10-tagged G-gamma by BRET assay (Rvb = 8.26 +/- 0.09 No_unit)
Measurement: EC50 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 681.84, ALogP 7.39, HBA 6, HBD 3, PSA 120.49, QED 0.1
Compound (SMILES): CC(=O)Nc1ccc2c(c1)/C(=C1/S/C(=N/c3cccc(Cl)c3Cl)NC1=O)C(=O)N2
InChIKey: PDYKBILIDFANAY-PEZBUJJGSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of human JNK1-alpha1 using ATF2 peptide as substrate incubated for 40 mins in presence of gamma-33-P-ATP by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.3, ALogP 4.17, HBA 5, HBD 3, PSA 99.66, QED 0.6
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NNC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](Cc3c[nH]cn3)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N2
InChIKey: VYUDPEVFKCWPHR-DXVZALGRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE (30 to 1261 residues) using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 40 nM (pChEMBL 7.3979997634887695)
Descriptors: MW 2144.56
Compound (SMILES): CCN(CC)CCCNc1cc2nc(/C=C/c3ccc(C(C)C)cc3)n(CCC#N)c(=O)c2cc1F
InChIKey: BSPXLUCUMSJMKM-SDNWHVSQSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-biotin-labeled duplex forked-DNA as substrate incubated for 10 mins followed by substrate addition measured after 30 mins in presence of ATP by electrophoretic mobility shift assay
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 489.64, ALogP 5.89, HBA 6, HBD 1, PSA 73.95, QED 0.32
Compound (SMILES): Cn1ncc2c(NC(C)(C)C(F)(F)F)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: WYGWXKRRCBZWJJ-ZDUSSCGKSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 393.42, ALogP 3.23, HBA 7, HBD 3, PSA 93.68, QED 0.6
Compound (SMILES): COc1ccc(-c2cncc(C(=O)NCc3ccc(C(=O)NO)cc3)c2)cc1
InChIKey: QXZZDGKAEIAULG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 3.72 nM (pChEMBL 8.430000305175781)
Descriptors: MW 377.4, ALogP 2.81, HBA 5, HBD 3, PSA 100.55, QED 0.45
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3ncsc3c2)C(=O)N1C1CC1
InChIKey: USSKXRGFNVFHFF-FNMPFJKNSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 239.8 nM (pChEMBL 6.619999885559082)
Descriptors: MW 398.53, ALogP 3.65, HBA 6, HBD 1, PSA 66.82, QED 0.72
Compound (SMILES): CCCCCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: NDTTWNHVVUKYIR-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 491.64, ALogP 5.06, HBA 7, HBD 1, PSA 113.6, QED 0.37
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1cn3cc(C)sc3n1)n2CC(=O)O
InChIKey: RGKYVPYZRMCXDE-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: Inhibition of recombinant MBP-tagged full length human THP2 using L-Trp as substrate assessed as formation of 5-HTP by measuring fluorescent property
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.41, ALogP 0.6, HBA 9, HBD 2, PSA 127.28, QED 0.52
Compound (SMILES): COc1ccc(-n2nc(NC(=O)Nc3cccc(S(N)(=O)=O)c3)nc2-c2ccccc2)cc1OC
InChIKey: RRBKWQJBCXMXIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 284.5 nM (pChEMBL 6.550000190734863)
Descriptors: MW 494.53, ALogP 3.24, HBA 8, HBD 3, PSA 150.46, QED 0.36
Compound (SMILES): CCOC(=O)COC(=O)Nc1c(F)cccc1F
InChIKey: VCDVKFGTAIUQEG-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in human whole blood assessed as inhibition of LPS/ATP induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins and further stimulated with ATP for 60 mins by ELISA
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 259.21, ALogP 2.08, HBA 4, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): CN(C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(C)(C)C)c1ccccc1
InChIKey: DVYZDUKKUVGSQO-NZQKXSOJSA-N
Target: Signal transducer and activator of transcription 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P42229
Assay: Binding affinity to N-terminal 6his-tagged human STAT5A (136 to 705 residues) expressed in Escherichia coli BL21-DE3 rosetta cells assessed as inhibition constant by FP assay
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 607.62, ALogP 4.93, HBA 5, HBD 3, PSA 127.25, QED 0.33
Compound (SMILES): O=C1CO[C@H]2CCN(C(=O)N3CC(CCc4cccc(C(F)(F)F)c4F)C3)C[C@H]2N1
InChIKey: BWYXKGVMKBZSLD-CVEARBPZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Binding affinity to full-length mouse N-terminal His6-tagged TEV-MAGL assessed as dissociation constant by SPR analysis
Measurement: Kd = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 429.41, ALogP 2.42, HBA 3, HBD 1, PSA 61.88, QED 0.75
Compound (SMILES): Cn1c(=O)ccn(Cc2cnc(-c3ccc(C#N)c(O)c3)s2)c1=O
InChIKey: XNUWJOLZEKXKOA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of recombinant human full-length C-terminal His-tagged HSD17B13 expressed in HEK293 cells using estradiol as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by rapidfire MS/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.36, ALogP 1.3, HBA 8, HBD 1, PSA 100.91, QED 0.77
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/CNc1ncc(C(N)=O)cn1
InChIKey: SHIPROYIEFZFBB-AATRIKPKSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human STHP1-Dual KO-STING cells incubated for 20 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 532.57, ALogP 1.48, HBA 11, HBD 4, PSA 197.96, QED 0.21
Compound (SMILES): COc1ccc(-c2nc(-c3cccnc3)cs2)c(OC)c1
InChIKey: FCEVWHIHGSZYEF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 298.37, ALogP 3.89, HBA 5, HBD 0, PSA 44.24, QED 0.73
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCNc1ncc(-c2cccc(C(=O)N(C)C)c2)o1
InChIKey: RHOVJAVOHCRZDY-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human 293-Dual hSTING-R232 cells assessed as INF-beta activation by measuring lucia luciferase activity by QUANTI-Blue assay
Measurement: EC50 = 6140 nM (pChEMBL 5.210000038146973)
Descriptors: MW 613.68, ALogP 3.78, HBA 11, HBD 3, PSA 175.43, QED 0.18
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)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](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc3ccc(O)cc3)C(=O)N2)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: GKNVJEBAUPNEBM-ZPJHLRTLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Antagonist activity at rat alpha7 nACh receptor expressed in Xenopus oocyte assessed as inhibition of acetylcholine-induced response at -70 mV holding potential by voltage-clamp based electrophysiological assay
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 3436.96
Compound (SMILES): CC(C)c1cc(N[C@H]2C[C@H](C(N)=O)C2)n2nccc2n1
InChIKey: QJDPFNVZMDHWNZ-MGCOHNPYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human CDK2/Cyclin A preincubated for 20 mins followed by 32P-ATP addition and measured after 2 hrs
Measurement: IC50 = 8490 nM (pChEMBL 5.070000171661377)
Descriptors: MW 273.34, ALogP 1.53, HBA 5, HBD 2, PSA 85.31, QED 0.88
Compound (SMILES): COc1ccc(-c2cccc(-c3ccc(OC)cc3OC)c2)c(OC)c1
InChIKey: LCVVIEZTMKMBGN-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of CYP1A1 (unknown origin) expressed in HEK293-T-REx cells co-expressing POR incubated for 1 hr by resorufin dye based plate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.41, ALogP 5.06, HBA 4, HBD 0, PSA 36.92, QED 0.62
Compound (SMILES): CC1(c2cncc(-c3ccc(C#N)c(F)c3)c2)OCCO1
InChIKey: CBHSNRNLBRMIEA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 stably transfected in mouse Y-1 cells using deoxycortisol or deoxycorticosterone as substrate incubated for 48 hrs by radioimmuno assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 284.29, ALogP 2.98, HBA 4, HBD 0, PSA 55.14, QED 0.85
Compound (SMILES): CN(C)CCc1cc(F)c(F)c(CCc2cc(C(F)F)cc(N)n2)c1.Cl.Cl
InChIKey: VTNXRVXQDXORPG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS expressed in Escherichia coli using human oxyhemoglobin by hemoglobin (Hb) NO capture assay
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 355.38, ALogP 3.77, HBA 3, HBD 1, PSA 42.15, QED 0.77
Compound (SMILES): CN1C(=O)CNC(=O)[C@H](N[C@@H](Cc2ccc(O)cc2)C(=O)O)CCCC/C=C/CC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)NC(=O)[C@@H]1Cc1ccccc1
InChIKey: ACSHUAQTLUTMDJ-BFJBMLSWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at KOR (unknown origin) transfected in CHO cells co-expressing Galphaq15 assessed as increase in calcium mobilization by Fluo-4AM dye based assay
Measurement: EC50 = 131.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 1150.35
Compound (SMILES): Cc1cc(F)cc(CNc2ccc3c(c2)/C(=C/c2ccc[nH]2)C(=O)N3)c1
InChIKey: OWMJGMLLCZWCLH-ODLFYWEKSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of N-terminal GST-tagged human recombinant TRKA G595R mutant (440 to end residues) expressed in baculovirus infected Sf9 insect cells incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 347.39, ALogP 4.57, HBA 2, HBD 3, PSA 56.92, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc(-c3ccn(Cc4ccc(C(=O)NO)cc4)n3)ccn2)cc1
InChIKey: AAAKGTUHALVVRF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal FLAG tagged recombinant human HDAC1 expressed in Sf9 cells using Ac-peptide as substrate preincubated for 15 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 384.44, ALogP 4.09, HBA 5, HBD 2, PSA 80.04, QED 0.4
Compound (SMILES): CCOP(=O)(OCC)C(Nc1ccc(S(N)(=O)=O)cc1)c1ccc(C)cc1
InChIKey: RIFVVUUGERXWIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 assessed as inhibition constant incubated for 1 hr prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 231.8 nM (pChEMBL 6.630000114440918)
Descriptors: MW 412.45, ALogP 4.02, HBA 6, HBD 2, PSA 107.72, QED 0.6
Compound (SMILES): CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(O)cc1
InChIKey: IUDPSGPAEIGLED-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK-Blue hTLR7 cells assessed as increase in inducible SEAP level incubated for overnight by QUANTI-Blue reagent based assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 346.43, ALogP 4.26, HBA 5, HBD 2, PSA 76.96, QED 0.57
Compound (SMILES): CCc1nc(N)nc(N)c1Cc1ccc(-c2cccc(C(=O)OC)c2)cc1.Cl
InChIKey: YIDNHXSHEUVCAS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR using DHF as substrate assessed as inhibition constant in presence of NADPH by UV-Vis spectrometry analysis
Measurement: Ki = 139.78 nM (pChEMBL 6.860000133514404)
Descriptors: MW 362.43, ALogP 3.25, HBA 6, HBD 2, PSA 104.12, QED 0.68
Compound (SMILES): CC(C)c1cc(C(=O)N2CCc3c(sc4nc(-c5ccc(NC(=O)Nc6cc(Cl)cc(Cl)c6)cc5)nc(N5CCOCC5)c34)C2)c(O)cc1O
InChIKey: KXPHYKKVBFGLGJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) by kinase profiling assay
Measurement: IC50 = 5630 nM (pChEMBL 5.25)
Descriptors: MW 733.68, ALogP 7.88, HBA 9, HBD 4, PSA 140.15, QED 0.14
Compound (SMILES): COCCOCCOCCOc1ccc(-c2cc3c(N(C)Cc4ccccc4)ncnc3[nH]2)cc1
InChIKey: CNWFAPYYHZIFRD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 476.58, ALogP 4.32, HBA 7, HBD 1, PSA 81.73, QED 0.27
Compound (SMILES): COc1ccc(S(=O)(=O)/N=C(/N=C(\N)NC(C)=O)N2CC(c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: KGLNBNYPUBQKPA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Antagonist activity at CB1 receptor in mouse brain membrane assessed as inhibition of CP55490-induced GTPgammaS binding by [35S]GTPgammaS binding analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 553.04, ALogP 3.35, HBA 5, HBD 2, PSA 138.81, QED 0.37
Compound (SMILES): COc1ccc(C(=O)NCCc2cn(Cc3cnc(C)nc3N)nn2)cc1
InChIKey: KOFFFCYDNFWYBZ-UHFFFAOYSA-N
Target: Pyruvate dehydrogenase E1 component subunit alpha, somatic form, mitochondrial (SINGLE PROTEIN), Sus scrofa
UniProt: P29804
Assay: Binding affinity to porcine PDHc E1-subunit assessed as inhibition constant incubated for 30 mins followed by pyruvate addition by microplate reader analysis
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 367.41, ALogP 0.99, HBA 8, HBD 2, PSA 120.84, QED 0.64
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)CC[C@H](NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)C(=O)O)C(=O)N1CCC[C@H]1CC(N)=O
InChIKey: CQIISAQTEOPYEE-BTANPKBMSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of recombinant human MMP14 using MOCAc-Lys-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 as substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 833.28, ALogP 1.82, HBA 9, HBD 7, PSA 254.4, QED 0.12
Compound (SMILES): C=CC(=O)NC1CCCN(c2ccc([C@H](C)Nc3ncc(F)c(N4C(=O)OC[C@@H]4C(C)C)n3)cc2)C1
InChIKey: MNKBXGAJWQCILM-JJKBQAIRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells assessed as inhibition of 2-HG generation measured after 48 hrs by LC-MS/MS analysis
Measurement: IC50 = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 496.59, ALogP 4.04, HBA 7, HBD 2, PSA 99.69, QED 0.53
Compound (SMILES): O=C(NCC1CCNCC1)c1ccc2cc1OCCCCOc1cc(ccc1F)-c1nc(ncc1F)N2
InChIKey: XQNOWBKVNDCBHZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A2 (unknown origin) preincubated for 10 mins followed by substrate addition and measured after 60 mins in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 509.56, ALogP 4.45, HBA 7, HBD 3, PSA 97.4, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c(-c3ccc(N4CCN(C)CC4)cc3)oc3ncnc(NC)c23)c1
InChIKey: GOAJTHJUMKTUOQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of GST-tagged recombinant EGFR (G696 to G1022 residues) L858R/T790M double mutant (unknown origin) using poly(Glu, Tyr) 4:1 as substrate incubated for 120 mins in presence of ATP by kinase-glo plus luminescent kinase assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 468.56, ALogP 4.47, HBA 7, HBD 2, PSA 86.53, QED 0.4
Compound (SMILES): COC(=O)[C@H]1Cc2c([nH]c3ccccc23)[C@H](c2ccc(C(=O)N3CCN(CCCCCCCCCCCCCN[C@H](C(=O)N4C[C@H](O)C[C@H]4C(=O)N[C@@H](C)c4ccc(-c5scnc5C)cc4)C(C)(C)C)CC3)cc2)N1C(=O)CCl
InChIKey: XQGWKMPLXWKSTO-ZVCIKWEESA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Induction of GPX4 degradation in human Calu-1 cells measured for 24 hrs by Western blot analysis
Measurement: EC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 1119.91
Compound (SMILES): Clc1ccc2c(c1)OC1(C=C2)CCCNCC1
InChIKey: VXVPFXZSVUGRPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Partial agonist activity at human 5-HT2CR expressed in human Flp-In-T-REx-293 cells assessed as increase in calcium flux incubated for 60 mins followed by incubation for 30 mins in dark by Flou-4 dye based FLIPR assay
Measurement: EC50 = 3111 nM (pChEMBL 5.510000228881836)
Descriptors: MW 249.74, ALogP 3.26, HBA 2, HBD 1, PSA 21.26, QED 0.76
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2cccc(OCCCNCCCF)c2)N1CC1(F)COC1
InChIKey: CAPOPIKHLWHYAM-NFQMXDRXSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells assessed as downregulation of ERaplha by multiplexed assay
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 483.6, ALogP 4.96, HBA 4, HBD 2, PSA 49.52, QED 0.38
Compound (SMILES): Cn1ncc2c(Nc3ccc(C(F)(F)F)nc3)nc(NC[C@H](N)c3ccccc3)nc21
InChIKey: MQEGGLKJFKEMEC-HNNXBMFYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 428.42, ALogP 3.63, HBA 8, HBD 3, PSA 106.57, QED 0.43
Compound (SMILES): Cc1ccc(-c2cc(=O)oc3cc(O[C@H](C)C(=O)N4CC5CCC(C4)N5C)ccc23)c(C)c1
InChIKey: APORIYKJQKKECQ-XEVCZEQESA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 = 34700 nM (pChEMBL 4.460000038146973)
Descriptors: MW 446.55, ALogP 4.15, HBA 5, HBD 0, PSA 62.99, QED 0.56
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@H](Nc3ncc(Cl)c(-c4c(-c5ccccc5)nn5ccccc45)n3)C2)cc1
InChIKey: WCPITJJFBUIGLD-ZDADTQBUSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of His-tagged human recombinant JNK2 expressed in baculovirus expression system incubated for 1 hr in presence of ATP by Z'-Lyte assay
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 621.15, ALogP 5.49, HBA 8, HBD 2, PSA 107.76, QED 0.21
Compound (SMILES): Cc1cc(N2CCc3c(c(C)nn3CC34CCC(N(C)C)(CC3)CC4)C2)c2cnn(C)c2n1
InChIKey: ZOIOIBRNCQVPHU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at TLR8 in human PBMC cells expressed in Drosophila S2 expression system assessed as reduction in IL-6 level measured after 20 hrs by AlphaLISA assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.63, ALogP 4, HBA 7, HBD 0, PSA 55.01, QED 0.61
Compound (SMILES): CN1CCN(c2ccc(NCc3cn(-c4cccc(CNc5cc(F)cc(F)c5)c4)nn3)cc2C(=O)N2CCOCC2)CC1
InChIKey: PHTHFFYNGWRXFG-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of TRKB (unknown origin) incubated for 1 hr by mobility shift assay
Measurement: IC50 = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 602.69, ALogP 3.99, HBA 9, HBD 2, PSA 90.79, QED 0.3
Compound (SMILES): N#C[C@H](CC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)C1(c2ccc(-c3ccccc3)cc2)CC1
InChIKey: NLIFNNOOQXQMIU-SFTDATJTSA-N
Target: Legumain (SINGLE PROTEIN), Homo sapiens
UniProt: Q99538
Assay: Inhibition of AEP (unknown origin) expressed in HEK293-A cells using fluorogenic substrate assessed as fluorescence emission intensity preincubated for 2 hrs followed by incubated with substrate for 5 hrs by cellular assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 430.51, ALogP 2.26, HBA 4, HBD 2, PSA 116.29, QED 0.7
Compound (SMILES): Cc1cccc(N2CCN(C(=O)C3CCN(C(=O)c4ccc(S(N)(=O)=O)cc4)CC3)CC2)c1C
InChIKey: VXHZATHSABFUEI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human human carbonic anhydrase II assessed as inhibition constant incubated for 15 min by stopped-flow CO2 hydrase assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 484.62, ALogP 2.15, HBA 5, HBD 1, PSA 104.02, QED 0.72
Compound (SMILES): Cc1cccc(Oc2ccccc2CCC(=O)OCCCOP(=O)(O)OC[C@H](N)C(=O)O)c1
InChIKey: AEGQEIHBQPMKMF-IBGZPJMESA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse LPS2/P2Y10 transfected in HEK293-A cells co-transfected with AP-TGFalpha assessed as AP-TGFalpha release by TGFalpha shedding assay
Measurement: EC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 481.44, ALogP 3.2, HBA 8, HBD 3, PSA 154.61, QED 0.21
Compound (SMILES): O=C(CNc1cc(N2CCc3ccccc3CC2)nc(-c2ccccn2)n1)NO
InChIKey: FJZUJFKQNHAWKX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.45, ALogP 2.06, HBA 7, HBD 3, PSA 103.27, QED 0.45
Compound (SMILES): CN1CCN(c2nc(N)nc(CCC[Se]c3ccccc3)n2)CC1
InChIKey: LMXPHPCSIWBOGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 1718 nM (pChEMBL 5.760000228881836)
Descriptors: MW 391.38
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cnn(C)c4)c(Cl)c3)ncnc2cc1OCCCN1CCCC1
InChIKey: CPTVWYCNJGYSDW-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin)
Measurement: IC50 = 2.96 nM (pChEMBL 8.529999732971191)
Descriptors: MW 552.04, ALogP 5.33, HBA 9, HBD 2, PSA 115.66, QED 0.25
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCC/C=C\CCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(C)C)C(=O)O
InChIKey: GFAQQCAFRJPPLP-HGEZHSTHSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Binding affinity to TEAD 4 (unknown origin) assessed as dissociation constant by fluorescence polarisation assay
Measurement: Kd = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 1202.44
Compound (SMILES): NCCCN1CCc2cc(NC(=O)NCC34C[C@H]5C[C@@H](C3)C[C@@H](C4)C5)ccc21
InChIKey: CIZWEDIRIZHQOL-XHICYHHKSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH expressed in baculovirus infected Sf9 insect cells assessed as reduction in 6-methoxynaphthaldehyde formation using PHOME as substrate preincubated for 1 min followed by substrate addition and measured after 60 mins by fluorescence based analysis
Measurement: IC50 = 27.2 nM (pChEMBL 7.570000171661377)
Descriptors: MW 382.55, ALogP 3.74, HBA 3, HBD 3, PSA 70.39, QED 0.7
Compound (SMILES): O=C(CNc1ncnc2sc3c(c12)CCCC3)NN=C1C(=O)Nc2ccccc21
InChIKey: ZJVLLPBQBFOBLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 406.47, ALogP 2.45, HBA 7, HBD 3, PSA 108.37, QED 0.58
Compound (SMILES): COC[C@@H](CC(C)C)NC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C
InChIKey: JGJABYQWCCWLPP-QVTJDRNWSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: Inhibition of human CLK4 assessed as incorporation of 33Pi using [gamma-33P]-ATP measured after 60 mins by microplate scintillation counting based radiometric analysis
Measurement: IC50 = 77.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 359.43, ALogP 2.23, HBA 6, HBD 1, PSA 72.39, QED 0.79
Compound (SMILES): CCN(c1ccc(OC)cc1)S(=O)(=O)C1CC2OC1C(c1ccc(O)cc1)=C2c1ccc(O)cc1
InChIKey: DGXXRQNAGODTPD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta (unknown origin) assessed as inhibition constant incubated for 2 hrs by fluorescence polarization assay
Measurement: Ki = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 493.58, ALogP 4.41, HBA 6, HBD 2, PSA 96.3, QED 0.51
Compound (SMILES): Cc1ccc(-c2noc(-c3ccc(S(=O)(=O)N(CCCCF)[C@@H](C(=O)O)C(C)C)cc3)n2)s1
InChIKey: BBPLRBWLQWBZIO-LJQANCHMSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP-9 (20 to 707 residues) Gln279Arg mutant expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.6, ALogP 4.62, HBA 7, HBD 1, PSA 113.6, QED 0.39
Compound (SMILES): Cc1nnc(-c2ccc(-c3cc(F)c(F)c4c3C(=O)N([C@@H](C(C)(C)O)C(F)(F)F)C4)cc2)o1
InChIKey: MXSVAJFTXRDZOR-FQEVSTJZSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of GCS in wild type HDF cells by LC-MS assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 467.39, ALogP 4.65, HBA 5, HBD 1, PSA 79.46, QED 0.57
Compound (SMILES): COc1ccc(-c2cc(C(=O)N[C@H]3CCCN(C)C3)nn2C)c(Cl)c1
InChIKey: QLOHOGRMRUDDPM-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4/beta2 nAChR expressed in HEK293 cells assessed as nicotine-induced intracellular calcium release incubated for 15 mins by FLIPR analysis
Measurement: IC50 = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 362.86, ALogP 2.57, HBA 5, HBD 1, PSA 59.39, QED 0.91
Compound (SMILES): CCOC(=O)c1cnc(Nc2cccc(F)c2C)nc1NCCCNC(=S)NCCC(=O)O
InChIKey: YNOSJBONZHCCCN-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human SIRT5 (34 to 269 residues) using Ac-Leu-Gly-Ser-Lys (Su)-AMC as fluorogenic substrate in presence of NAD+
Measurement: IC50 = 2382.32 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.55, ALogP 2.59, HBA 8, HBD 5, PSA 137.5, QED 0.17
Compound (SMILES): Cn1ncc2c(NCc3cccc(Br)c3)nc(NCC(N)c3ccccc3)nc21
InChIKey: QLLGPVUZRXXLIV-UHFFFAOYSA-N
Target: RNA 5'-monophosphate methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5W3
Assay: Binding affinity towards N-terminal ePL-tagged BCDIN3D (unknown origin) transfected in human A549 cells preincubated for 1 hr and measured by InCellPulse thermal stability assay
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 452.36, ALogP 3.85, HBA 7, HBD 3, PSA 93.68, QED 0.39
Compound (SMILES): CCCN(C/C=C/c1ccccc1)Cc1cccc(OC)c1OCc1ccccc1
InChIKey: XERPAGDNNWMAJR-LFIBNONCSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured after 1 min by Ellman's method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 401.55, ALogP 6.2, HBA 3, HBD 0, PSA 21.7, QED 0.38
Compound (SMILES): CCc1ccc(N2CC(=O)N(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)C2=O)cc1
InChIKey: AQTQPWWZYYYRSY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in african green monkey COS7 cells assessed transactivation incubated for 16 hrs by luciferase assay
Measurement: EC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 424.5, ALogP 4.08, HBA 4, HBD 1, PSA 87.15, QED 0.68
Compound (SMILES): O[C@@H]1C[C@@H]2C[C@]2(Cn2cnc3c(NCc4cccc(I)c4)nc(I)nc32)[C@@H]1O
InChIKey: TVBNDGNGIFVZLS-FKQYMORYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Binding affinity to PPARdelta (unknown origin) assessed as inhibition constant by TR-FRET based LanthaScreen competitive binding assay
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 603.2, ALogP 2.78, HBA 7, HBD 3, PSA 96.09, QED 0.31
Compound (SMILES): CC([Se]c1cccc2ccccc12)c1nc(N)nc(N2CCN(C)CC2)n1
InChIKey: FBLBVXAMGPEBFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 6071 nM (pChEMBL 5.21999979019165)
Descriptors: MW 427.41
Compound (SMILES): Cc1nn(-c2ccccc2)c2nc(-c3ccccc3O)ccc12
InChIKey: BXOABPCQTGANGT-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat Ecto-5'-nucleotidase
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.35, ALogP 4.1, HBA 4, HBD 1, PSA 50.94, QED 0.61
Compound (SMILES): O=C(NCC(c1scnc1C(F)F)N1CCC(Oc2ccccc2F)CC1)c1cccc2ncccc12
InChIKey: IOWQWGHPVVXWED-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Screen Quest Fluo-8 No Wash Calcium Assay Kit: Ca2+ influx was measured in HEK-293 cells stably transfected with the receptor using Screen Quest Fluo-8 No Wash Calcium Assay Kit (AAt Bioquest®). Briefly, once inside the cells, the lipophilic blocking groups of Fluo-8 are cleaved by non-specific cell esterases, resulting in a negatively-charged fluorescent-dye that stays inside cells. Its fluorescence increases upon binding to calcium. When HEK-293/P2X7 cells were stimulated with BzATP, Ca2+ entered the cells and the fluorescence of Fluo-8 NW increaseed. The dye absorption spectrum was compatible with excitation at 488 nm by argon laser sources and its emission wavelength was in the range of 515-575 nm.To routinely test the compounds, HEK-293 cells stably transfected with rat P2X7R were seeded overnight in growth medium at 10000, 15000 or 20000 cells/well in 384-well plate, according to the level of response after thawing. 24 hours later, the medium was removed and the cells were pre-loaded at RT for 1 hour with 20 μL/w of Fluo-8 NW prepared in Tyrode 0.3 mM Ca2+/Mg2+-free. Compounds of the invention were tested at 8 concentrations (4 replicates for each concentration): 10-3.16-1-0.316-0.1-0.0316-0.01 and 0.00316 μM, in the same plate.Compounds were tested at FLIPRTETRA according to the following method:    first injection at FLIPRTETRA of 10 μL of 3× test compound (in Tyrode's buffer 0.3 mM Ca2+/Mg2+-free+DMSO 0.5% final concentration)    5′ incubation    second injection at FLIPRTETRA of 15 □L of 3× BzATP at ECK) (in Tyrode's buffer 0.3 mM Ca2+/Mg2+-free+BSA 0.0003% final concentration)    Fluorescence recording for 3′Between one plate and the following, tips were extensively washed with water, then with 100% DMSO and finally with water to avoid carry-over inside the tips.The effect of the test compounds was measured as percent inhibition vs a reference antagonist and IC50 values were calculated accordingly.
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 526.58, ALogP 5.78, HBA 6, HBD 1, PSA 67.35, QED 0.32
Compound (SMILES): O=C1CC(c2nc(-c3ccc(F)cc3C(F)(F)F)no2)CCCN1c1ccc(F)cc1
InChIKey: SCOPHKPQDZEXHB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated intracellular cAMP accumulation measured after 30 mins by Glosensor assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.37, ALogP 5.33, HBA 4, HBD 0, PSA 59.23, QED 0.52
Compound (SMILES): O=C(/C=C/c1ccc2c(c1)OC(F)(F)O2)N1CCN(C(=O)N2CCC2)CC1
InChIKey: DTQMLVQZKCAJRF-HWKANZROSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG stably expressed in HEK293 cells by whole cell voltage clamp method
Measurement: IC50 = 24600 nM (pChEMBL 4.610000133514404)
Descriptors: MW 379.36, ALogP 1.99, HBA 4, HBD 0, PSA 62.32, QED 0.74