lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(CC(F)(F)F)cc2)c(Cl)c1
InChIKey: VMALQYUTALFADG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluoresence-based assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 420.84, ALogP 3.75, HBA 3, HBD 2, PSA 75.27, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(CN2CCC(c3ccc4c(c3)CN(C3CCC(=O)NC3=O)C4=O)CC2)cc1
InChIKey: MHYYTONIFDSRKT-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.64, ALogP 2.08, HBA 6, HBD 1, PSA 107.1, QED 0.58
Compound (SMILES): COc1ccc(Nc2ncc(C)c(N3CCC4(CCNC4=O)CC3)n2)cc1F
InChIKey: AWDLQSIKBKNPKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 385.44, ALogP 2.78, HBA 6, HBD 2, PSA 79.38, QED 0.84
Compound (SMILES): C/C(N)=N\C(=N\S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YYCNIKZOPYKSRX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 487.03, ALogP 3.61, HBA 3, HBD 1, PSA 103.72, QED 0.53
Compound (SMILES): CC(C)(Oc1ccc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O
InChIKey: YVUWYVYMHAJFDG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 323.3 nM (pChEMBL 6.489999771118164)
Descriptors: MW 471.82, ALogP 3.88, HBA 7, HBD 1, PSA 95.58, QED 0.56
Compound (SMILES): Nc1cccc2c1CCCC2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: VTWRWGBGEQWHCY-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 72700 nM (pChEMBL 4.139999866485596)
Descriptors: MW 351.33, ALogP 2.78, HBA 3, HBD 3, PSA 87.98, QED 0.73
Compound (SMILES): Nc1ccc2ccc(NC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: YJINZRJMJSHPSZ-WTMJQUOKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 405.46, ALogP 1.54, HBA 9, HBD 5, PSA 148.13, QED 0.34
Compound (SMILES): CN(C)C(=O)COC(=O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3CN4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: JJPCFPNWRHOYHL-YQKLYGQBSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 572.63, ALogP 6.9, HBA 4, HBD 1, PSA 58.64, QED 0.26
Compound (SMILES): CNc1ccc2ccc(OCc3cccc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: XVCXGDXDGUDZLW-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 430.9, ALogP 4.83, HBA 7, HBD 2, PSA 90.88, QED 0.41
Compound (SMILES): C[C@H](CC1CCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNCC3)c(C3CC3)cc2=O)C2(CCCC2)C1
InChIKey: XWMYUJFHXPWJCQ-JPZYQRIQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 538.73, ALogP 3.12, HBA 6, HBD 2, PSA 94.88, QED 0.56
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cccc(C(F)(F)F)n2)c1
InChIKey: VROXAXIAENSXCM-GFCCVEGCSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 389.38, ALogP 3.83, HBA 5, HBD 1, PSA 72.7, QED 0.72
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1C(F)(F)F)c1cnn2ccc(N[C@@H]3CCCNC3)nc12
InChIKey: OVUNCUIZEBAAGC-OAHLLOKOSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 1 hr in presence of ATP by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 489.5, ALogP 3, HBA 8, HBD 3, PSA 95.82, QED 0.51
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)c1ccc(Br)cc1
InChIKey: SEBIQVPRYPGCDP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/C797S double mutant (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 12.54 nM (pChEMBL 7.900000095367432)
Descriptors: MW 683.61, ALogP 6.56, HBA 9, HBD 3, PSA 116.65, QED 0.13
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: OPUPLLZBHXWNJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant wild type BRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.5, ALogP 5.6, HBA 5, HBD 2, PSA 89.55, QED 0.48
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(CC5CC5)c5c(N)ncnc54)c3)cc2n1
InChIKey: DAMNTHXBYCILDT-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 451.53, ALogP 4.52, HBA 8, HBD 2, PSA 103.77, QED 0.37
Compound (SMILES): COc1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)cc2c(C)n[nH]c12
InChIKey: HRKCASUVRVKFNC-IRXDYDNUSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 2, PSA 87.32, QED 0.72
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccccc3)c2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: OTIZNZQIOQSYBC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 381.43, ALogP 2.94, HBA 6, HBD 1, PSA 86.35, QED 0.71
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2cccnc2s1
InChIKey: XCLCAIHWZKUQRP-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 435.6, ALogP 4.58, HBA 6, HBD 1, PSA 61.36, QED 0.64
Compound (SMILES): CS/C(N)=N/C(=N/S(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: WSDXWALQZSEXOQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]- CP55940 from human CB2R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 505.07, ALogP 3.52, HBA 4, HBD 1, PSA 103.72, QED 0.51
Compound (SMILES): Cc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc(OCC3CN(C(C)C)C3)c12
InChIKey: WTEUPKJOZIACQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 500 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 545.04, ALogP 4.64, HBA 7, HBD 2, PSA 113.1, QED 0.33
Compound (SMILES): Cn1cc2c(-c3c(-c4ccc(F)cn4)nn4c3COC(C)(C)C4)ccnc2n1
InChIKey: MNCAUYFDXJSKPL-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: BRET whole cell binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.41, ALogP 3.34, HBA 7, HBD 0, PSA 70.65, QED 0.54
Compound (SMILES): COCc1ccccc1-c1ccc(C(=O)NC[C@@H](N)C(=O)O)o1
InChIKey: STBHODUQHYWLGQ-GFCCVEGCSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 318.33, ALogP 1.23, HBA 5, HBD 3, PSA 114.79, QED 0.71
Compound (SMILES): Nc1nc(N2CCN(C3CCCC3)CC2)c2ncn(CCCN3CCCC3)c2n1
InChIKey: MUELMKFFEHZQRT-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK-blue-HTLR7 cells assessed as inhibition of CL264-induced NFkappaB activation measured after overnight incubation by SEAP-based spectrophotometry assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 398.56, ALogP 1.96, HBA 8, HBD 1, PSA 79.34, QED 0.8
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: KTJLSJPIOOTQQU-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 504.98, ALogP 3.81, HBA 9, HBD 4, PSA 135.39, QED 0.3
Compound (SMILES): CNc1cc(C(=O)N2[C@H]3Cc4ccccc4[C@@H]2CNC3=O)cn(C)c1=O
InChIKey: PDSOPMDVEOLQTR-HOTGVXAUSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 352.39, ALogP 0.66, HBA 5, HBD 2, PSA 83.44, QED 0.83
Compound (SMILES): Cc1noc(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: LZAPXWCSDTYFNB-SSEXGKCCSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.62, ALogP 6.7, HBA 6, HBD 1, PSA 73.31, QED 0.29
Compound (SMILES): CCC(=O)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: KMQMONGDBUTBPY-VPOMQUIYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 using 4-nitrophenylacetate as substrate
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 417.44, ALogP -2.6, HBA 8, HBD 6, PSA 188.28, QED 0.29
Compound (SMILES): Nc1ccc2ccc(CC[C@H]3C[C@@H](n4cc([C@H]5CCOC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: NVECJDIQTYYRJO-IJJBFERESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 474.57, ALogP 2.56, HBA 9, HBD 4, PSA 145.33, QED 0.35
Compound (SMILES): Nc1nc(NCCc2ccc(OCCCC(=O)NO)cc2)nc2nc(-c3ccco3)nn12
InChIKey: MGOBEEYFYBDGSS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 132.5 nM (pChEMBL 6.880000114440918)
Descriptors: MW 438.45, ALogP 1.68, HBA 11, HBD 4, PSA 165.72, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCNc2nccc(-c3c(-c4cccc(OC)c4)nc4sccn34)n2)cc1
InChIKey: OEDDQSURBHYSLH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 550.67, ALogP 4.32, HBA 10, HBD 2, PSA 119.74, QED 0.23
Compound (SMILES): CN1c2ccccc2C(NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)c2ccccc21
InChIKey: HHYFFPCETBOAMZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.37, ALogP 3.99, HBA 3, HBD 2, PSA 65.2, QED 0.68
Compound (SMILES): CC(CC1CCCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIKey: AFRAOQBZUOLLHD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 469.6, ALogP 4.4, HBA 5, HBD 1, PSA 75.43, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(Cc3ccccc3)nc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIKey: YVAOFMPVFXYQFT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of human ITK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 138.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 504.55, ALogP 4.64, HBA 8, HBD 2, PSA 111.03, QED 0.3
Compound (SMILES): O=C(NCC1CCCCCC1)c1cn(CCO)c2ccccc12
InChIKey: MYBCCWNSOWQCCF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced calcium-flux measured after 60 mins by FLIPR analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 314.43, ALogP 3.33, HBA 3, HBD 2, PSA 54.26, QED 0.83
Compound (SMILES): O=c1[nH]nc2ccc(Sc3cccc(Cl)c3Cl)nn12
InChIKey: GDESFULSWYTUNW-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of Notum (81 to 451 Cys330Ser) in HEK293T cells expressing TCF-LEF assessed as activation of Wnt signaling using WNT3A as substrate incubated for 16 to 20 mins by Steady-Glo luciferase assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 313.17, ALogP 2.88, HBA 5, HBD 1, PSA 63.05, QED 0.79
Compound (SMILES): Nc1nc2c(cnn2CCCCCC(=O)NO)c2nc(-c3ccco3)nn12
InChIKey: SMQFPFXIHZOKAJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 370.37, ALogP 1.38, HBA 10, HBD 3, PSA 149.39, QED 0.25
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CC[C@H](F)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: MVFYKBSJLTWLFD-APWZRJJASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 501.53, ALogP 4.88, HBA 5, HBD 0, PSA 54.26, QED 0.45
Compound (SMILES): CCN(CCc1ccc(C(=O)NO)cc1)c1nc(N)n2nc(-c3ccco3)nc2n1
InChIKey: UNBQOQNISDAVST-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) assessed as release of 7-amino-4-methylcoumarin incubated in room temperature for 15 min measured by Spectra max microtitre plate reader
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 408.42, ALogP 1.55, HBA 10, HBD 3, PSA 147.7, QED 0.31
Compound (SMILES): O=C(CCc1cnc[nH]1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: OGWLXTVCBCGRKS-MFYLVTQTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Binding affinity to mouse mu opioid receptor expressed in CHO cells in presence of naltrexone incubated for 1.5 hrs by competitive radioligand binding assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 464.57, ALogP 1.8, HBA 6, HBD 4, PSA 110.71, QED 0.52
Compound (SMILES): COc1ccc(-c2ccnc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCCNC(=O)c2cccc(C)c2)c1
InChIKey: OKRHSKXIJIQZKQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 578 nM (pChEMBL 6.239999771118164)
Descriptors: MW 587.7, ALogP 4.41, HBA 7, HBD 3, PSA 129.73, QED 0.22
Compound (SMILES): Fc1ccc(CCOc2ccc(-c3cccnc3)cn2)cc1
InChIKey: ORFSLMVMPYSSHX-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 (unknown origin)
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 294.33, ALogP 3.9, HBA 3, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)[C@@H]2CC(F)(F)CN2)CC4)n1
InChIKey: PAPMRSSOFOUSDE-INIZCTEOSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Mus musculus
UniProt: Q8C6L5
Assay: Inhibition of mouse cGAS expressed in RAW-Lucia ISG transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 511.36, ALogP 2.87, HBA 5, HBD 3, PSA 95.05, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: SSKZFTPQIDXAEU-MGFKLGSVSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Agonist activity at human C5aR1 expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 6.622 nM (pChEMBL 8.180000305175781)
Descriptors: MW 943.16, ALogP -1.15, HBA 11, HBD 12, PSA 349.23, QED 0.03
Compound (SMILES): Cc1nc2[nH]c3c(C4CC4)cccc3c2cc1-c1nnc(C(CC(=O)NCc2ccccc2)C(C)C)o1
InChIKey: FIEODOYVCMKNJZ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 4, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16654
Assay: Inhibition of human recombinant PDHK4 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 32.9 nM (pChEMBL 7.480000019073486)
Descriptors: MW 493.61, ALogP 6.4, HBA 5, HBD 2, PSA 96.7, QED 0.26
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(Cc4cccc(F)c4)c3n2)cn1)NO
InChIKey: UAYSICJTVLYLES-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 14.7 nM (pChEMBL 7.829999923706055)
Descriptors: MW 451.51, ALogP 4.01, HBA 8, HBD 3, PSA 109.89, QED 0.18
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cn[nH]c3c2)[C@@H](O)[C@H]1O
InChIKey: KMUBLUXUXPWEHM-XKDXWZMYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 378.44, ALogP 1.81, HBA 7, HBD 4, PSA 125.87, QED 0.43
Compound (SMILES): Cc1ccc(NC(=O)c2nc(C)c(C)nc2C)cc1S(N)(=O)=O
InChIKey: DXUPECBKZNEANA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 4251.4 nM (pChEMBL 5.369999885559082)
Descriptors: MW 334.4, ALogP 1.61, HBA 5, HBD 2, PSA 115.04, QED 0.88
Compound (SMILES): O=P(O)(O)Oc1cc(-c2cc(OP(=O)(O)O)c(OP(=O)(O)O)c(OP(=O)(O)O)c2)cc(OP(=O)(O)O)c1OP(=O)(O)O
InChIKey: XJTGIQJLTGTMQT-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Inhibition of human SHIP2 catalytic domain (419 to 832 residues) phosphatase activity assessed as phosphate release using Ins(1,3,4,5)P4 as substrate incubated for 20 mins measured using microplate reader
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 730.08, ALogP 0.18, HBA 12, HBD 12, PSA 400.56, QED 0.12
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cc(F)ccc3o2)N1
InChIKey: NZHSHMWVSZDUJC-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 520.91, ALogP 4.74, HBA 8, HBD 4, PSA 141.74, QED 0.3
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCOCC3)c(F)c2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: HSFWURMPJUTJKI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.52, ALogP 2.61, HBA 7, HBD 2, PSA 82.62, QED 0.76
Compound (SMILES): O=C1CCCCCCCCC[C@@H](C(=O)NCc2cccc3ccccc23)NC(=O)[C@H](CC(=O)N2CCCC2)N1
InChIKey: WHUXUNCFBPTRPV-SVBPBHIXSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 534.7, ALogP 3.96, HBA 4, HBD 3, PSA 107.61, QED 0.54
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H]2CCCN(C)C2)c2nc(N)ncc2c1
InChIKey: BTNXVVHACPIWSH-MRXNPFEDSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-fused human JAK1 (854 to 1154 residues) expressed in insect cells using ULight-JAK-1 Tyr1023 peptide as substrate preincubated for 30 mins followed by substrate addition and further incubated for 20 mins in presence of ATP by FRET assay
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.48, ALogP 3.79, HBA 6, HBD 3, PSA 87.3, QED 0.62
Compound (SMILES): COc1cc(N2CCOCC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: LLUHSVVGRQBIMO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in human NCI-H1975 cells assessed as protein phosphorylation measured after 2 hrs by ELISA
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 568.02, ALogP 5.11, HBA 10, HBD 2, PSA 106.43, QED 0.28
Compound (SMILES): CC(Nc1cc(=O)n(CC2CCC2)c2ccc(Nc3ccnc(Cl)c3C#N)cc12)c1ncccn1
InChIKey: YDNPPPHHDQJDAV-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human nanoLuc-tagged BCL6 expressed in HEK293T cells coexpressing HaloTag-SMRT using NanoBRET furimazine substrate incubated for 6 hrs by NanoBRET assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 485.98, ALogP 5.43, HBA 8, HBD 2, PSA 108.52, QED 0.34
Compound (SMILES): CC(C)Nc1ccc2ccc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: LDHQIHXCZWZCNR-ZECSIRQKSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 446.56, ALogP 3.3, HBA 8, HBD 4, PSA 122.11, QED 0.36
Compound (SMILES): Nc1ncnc2c1c(Cl)cn2-c1cncc(COc2ccc3ccc(N4CCCC4)nc3c2)c1
InChIKey: DIAWUXVIFHOACF-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.95, ALogP 4.78, HBA 8, HBD 1, PSA 94.98, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1)c1ccc(Nc2ncc(C(F)(F)F)c(NCC3CCNCC3)n2)cn1
InChIKey: LBYCIOWTJQGFPM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant FLT3 D835Y mutant (564 residue) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 113.45 nM (pChEMBL 6.949999809265137)
Descriptors: MW 471.49, ALogP 4.3, HBA 7, HBD 4, PSA 103.86, QED 0.41
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1C[C@H](CCc2ccc3cccnc3n2)[C@@H](O)[C@H]1O
InChIKey: HUVRZJIDZCMPAW-LIRZEXBASA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 390.45, ALogP 1.87, HBA 8, HBD 3, PSA 122.97, QED 0.49
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3C[C@H]4CN[C@@H]3C4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: GVISRHKXWJRZIX-IIRCXYRXSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Inhibition of fluorescent antagonist binding to human P2Y14R expressed in CHO cells preincubated for 30 mins followed by 6-amino-9-(2-carboxy-4-((6-(4-(4-(4-(4-(3-carboxy 6-(4-(trifluoromethyl)phenyl)naphthalen-1-yl)phenyl)piperidin-1-yl)butyl)-1H-1,2,3-triazol-1-yl)hexyl)carbamoyl)phenyl)-3-iminio-5-sulfo-3H-xanthene-4-sulfonate addition and measured after 30 mins by BD FACSCalibur flow cytometry analysis
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 487.52, ALogP 7.36, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(NC(=O)C(C)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)cc2)no1
InChIKey: CDWUOIQIYZWIIH-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 638.68, ALogP 3.42, HBA 10, HBD 3, PSA 167.08, QED 0.25
Compound (SMILES): O=C(NCc1csc(/C(=N/O)Nc2cccc(Br)c2)c1)Nc1ccc(F)cc1
InChIKey: VVDRAMHWROBCPQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate incubated for 24 hrs by colorimetric reagent based assay
Measurement: EC50 = 102.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 463.33, ALogP 5.22, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): CC(c1ccc(C(F)(F)F)cc1C(F)(F)F)n1cc(NC(=O)c2cnc(-c3ccccn3)s2)cn1
InChIKey: DDKRNFYQQFFOTN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate incubated for 20 mins in presence of NADPH and measured by LC-MS/MS analysis
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 511.45, ALogP 6.3, HBA 6, HBD 1, PSA 72.7, QED 0.32
Compound (SMILES): CCc1cc(N2CCCC2)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: SHIWBAQCEKDZDE-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 465.56, ALogP 4.69, HBA 8, HBD 1, PSA 94.98, QED 0.39
Compound (SMILES): CCCCn1c(=O)c2nc(C34CCC(C(=O)NCCCN=[N+]=[N-])(CC3)CC4)[nH]c2n(CCC)c1=O
InChIKey: AIYGWYWGJZYRIO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cell membrane incubated for 4 hrs by microbeta scintillation counting method
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 484.61, ALogP 3.51, HBA 7, HBD 2, PSA 150.54, QED 0.22
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3cccc(C(=O)N4CCCC4)c3)ncc2-c2ccc(F)cc2)[C@H]2C=C[C@@H]1C2
InChIKey: JJSAYYGWZQRZJC-QIMADWELSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 512.59, ALogP 4.35, HBA 6, HBD 3, PSA 113.24, QED 0.41
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3c(c2)[nH]c(=O)n3Cc2ccccc2)c(C(F)(F)F)c1
InChIKey: WZXYPFYAYZHGEC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at GAL4-tagged human PPARgamma LBD expressed in HEK293T cells incubated for 12 to 14 hrs by dual-Glo luciferase assay
Measurement: EC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 455.44, ALogP 4.34, HBA 4, HBD 2, PSA 76.12, QED 0.45
Compound (SMILES): CC(C)=CCOc1cc(O)c2c(c1)OC(c1ccc(F)cc1)CC2=O
InChIKey: BGLITWBMRNHLTA-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 342.37, ALogP 4.58, HBA 4, HBD 1, PSA 55.76, QED 0.83
Compound (SMILES): Cc1nnc2c(NCCCN3CCCC3)cc(C(=O)N3[C@@H]4c5ccccc5C[C@H]3C(=O)N[C@@H]4C(C)C)nn12
InChIKey: XYPBPHZMEOCLHP-ISJGIBHGSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of GST-ATAD2 BD (951 to 1132 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) and biotinylated tetra-acetylated histone H4 peptides as substrate incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 516.65, ALogP 2.59, HBA 8, HBD 2, PSA 107.76, QED 0.46
Compound (SMILES): CO[C@H]1C[C@H]2C(=C[C@@H]1OC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H]1CN2Cc2cc3c(cc21)OCO3
InChIKey: UTWQQVAXYHDONA-DMKCZBPRSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE using butyrylthiocholine chloride as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 484.89, ALogP 3.83, HBA 8, HBD 0, PSA 100.37, QED 0.28
Compound (SMILES): Cc1cnc(NCc2ccccc2-n2ccnc2)nc1N(C)C
InChIKey: KVEOZGZPAVUHBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 100 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 308.39, ALogP 2.65, HBA 6, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): C[C@@H]1CCCCN1CCOc1ccc(Cl)cc1.Cl
InChIKey: SWLJRBBGRFBCSP-UTONKHPSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 253.77, ALogP 3.59, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(F)(F)F)c(Cl)cn2)c1
InChIKey: MFVLEMGWKPHABU-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 441.87, ALogP 4.99, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): C=CCC(Sc1nncn1C)c1cccc(NC(=O)c2ccc3ccccc3n2)c1
InChIKey: AEHWQVMZPOTMRM-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 415.52, ALogP 5.03, HBA 6, HBD 1, PSA 72.7, QED 0.34
Compound (SMILES): COc1cc2nc(C)nc(N[C@H](C)c3cccc(N)c3)c2cc1OC
InChIKey: MNDALSIIIRYSTC-LLVKDONJSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to SOS1 (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 338.41, ALogP 3.71, HBA 6, HBD 2, PSA 82.29, QED 0.69
Compound (SMILES): COC(=O)C(CC(C)C)NC(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: LKRIAGBFXPHNKT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 343.41, ALogP 1.04, HBA 5, HBD 3, PSA 127.59, QED 0.67
Compound (SMILES): CC(C)(Oc1c(F)cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)cc1F)C(=O)O
InChIKey: HJQMPJGBCUTSBW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at PPARdelta (unknown origin)
Measurement: EC50 = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 473.35, ALogP 3.5, HBA 7, HBD 1, PSA 95.58, QED 0.53
Compound (SMILES): COC(=O)c1ccc2[nH]cc(CCCCN3CCN(c4ccc(C(=O)CCC5CCN(Cc6ccccc6)CC5)cc4)CC3)c2c1
InChIKey: FMNUYVYYTCAHCP-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of BuChE in mouse serum using butyrylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 620.84, ALogP 6.97, HBA 6, HBD 1, PSA 68.88, QED 0.1
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNC(=O)Oc1ccc3c(c1)CN1CCc4ccccc4C1N3C)O2
InChIKey: POUJFNAGPSJFIW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 612.77, ALogP 5.59, HBA 7, HBD 3, PSA 103.37, QED 0.3
Compound (SMILES): CC(Cn1ccnc1)=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIKey: NHHMBYKAIFZYCJ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha measured after 2 hrs by fluorescence polarization plate reader
Measurement: IC50 = 4950 nM (pChEMBL 5.300000190734863)
Descriptors: MW 306.37, ALogP 3.82, HBA 4, HBD 2, PSA 58.28, QED 0.77
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCC(=O)N2CCN(CC[C@H](CSc3ccccc3)Nc3cc(S(=O)(=O)NC(=O)c4ccc(N5CCN(CC6=C(c7ccc(Cl)cc7)CCC(C)(C)C6)CC5)cc4)ccc3S(=O)(=O)C(F)(F)F)CC2)C(C)(C)C)cc1
InChIKey: SFFPCNJXSDCYII-REQIQPEASA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of biotin-tagged MRPEPATIAQELRRIGDEFNA from C-terminal His-tagged human BCL-2 (1` to 211 residues) expressed in Escherichia coli measured after 2 hrs by AlphaScreen assay
Measurement: Kd = 2.25 nM (pChEMBL 8.649999618530273)
Descriptors: MW 1542.39
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: XWIQOVNJMQOLQO-CXNHSUMOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of USP19 (unknown origin) in breast cancer cell measured by cell target engagement assay
Measurement: EC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 602.82, ALogP 4.69, HBA 6, HBD 2, PSA 94.88, QED 0.48
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(CCCc2ccccc2)CC1)c1ccccc1
InChIKey: BOLRHFDOHAEBAK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Sprague-Dawley rat brain membranes measured after 90 mins by scintillation counting method
Measurement: Ki = 960.1 nM (pChEMBL 6.019999980926514)
Descriptors: MW 392.59, ALogP 5.55, HBA 2, HBD 0, PSA 23.55, QED 0.56
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)Nc1ccc(-c2nccc(N3CCOCC3)n2)cc1
InChIKey: DFLGRXUIDZVHMZ-INIZCTEOSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) using U-Light-4E-BP1 peptide as a substrate in presence of ATP incubated for 45 mins by Lance ultra assay
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 396.45, ALogP 1.46, HBA 6, HBD 2, PSA 113.68, QED 0.81
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cc6n(n5)CCCC6)CC4)ccc3C2=O)C(=O)N1
InChIKey: JDSUENQLDTYMDU-UHFFFAOYSA-N
Target: Eukaryotic peptide chain release factor GTP-binding subunit ERF3A (SINGLE PROTEIN), Homo sapiens
UniProt: P15170
Assay: Induction of GSPT1 degradation in human GripTite 293 MSR cells assessed as reduction in GSPT1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.57, ALogP 2.36, HBA 6, HBD 1, PSA 87.54, QED 0.71
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccccc2C(F)(F)F)o1)C(=O)O
InChIKey: WFJQDHUEEURPEB-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2C NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 342.27, ALogP 2.11, HBA 4, HBD 3, PSA 105.56, QED 0.77
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(N(C)[C@H]4CCNC4)cc3C(F)(F)F)C2=O)c1
InChIKey: ZKWCHSWMFMQGDV-APWZRJJASA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity towards N-terminal biotinylated Avi-tagged human CBL-B (36 to 427 residues) measured by surface plasmon resonance assay
Measurement: Kd < 100 nM (pChEMBL 7)
Descriptors: MW 498.55, ALogP 4.14, HBA 6, HBD 1, PSA 66.29, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CCn2nncc2CCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: IJBIQXFMRZUUKD-RYTSNQFKSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to biotinylated-KRAS G12V mutant (unknown origin) measured after 60 mins by HTRF competition binding assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 701.83, ALogP 0.49, HBA 9, HBD 5, PSA 210.51, QED 0.23
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3cn[nH]c3)cc2=O)C(C)(C)C1
InChIKey: GWJQUMPHGRAXLI-YDONVPIESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 455.6, ALogP 3.23, HBA 6, HBD 2, PSA 104.11, QED 0.7
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: SCCGGFOWXCKGSA-AFYMLCFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 1487.73
Compound (SMILES): O=C(NC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21)NS(=O)(=O)c1cc2ccccc2s1
InChIKey: MAMSRTKAOOMDOJ-VZCXRCSSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human EP3 receptor expressed in CHO-K1 cells assessed as reduction in sulprostone induced inhibition of forskolin stimulated cAMP production incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 579.51, ALogP 6.16, HBA 6, HBD 2, PSA 93.09, QED 0.29
Compound (SMILES): CCc1cc(C(=O)NC2c3ccc(C)cc3Oc3cc(C)ccc32)c(=O)[nH]c1C(F)(F)F
InChIKey: BVHYOYYFUGIDPA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 442.44, ALogP 5.2, HBA 3, HBD 2, PSA 71.19, QED 0.59
Compound (SMILES): COC(=O)CNC(=O)CNC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: LWJCXXBWSHIESM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 243.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 344.35, ALogP -1.26, HBA 6, HBD 4, PSA 156.69, QED 0.47
Compound (SMILES): CCCCOc1cc(NC(=O)N2CCCc3ccc(C(=O)C(F)(F)F)nc32)ncc1C#N
InChIKey: PWWBWLYTOBXVLV-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.42, ALogP 4.26, HBA 6, HBD 1, PSA 108.21, QED 0.52
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CC[C@@](O)(Cn2cc(C(=O)N3CCNCC3)c(-c3ccccc3F)cc2=O)C2(CCCC2)C1
InChIKey: BTJKTDCBJGXOOQ-IIMAJNMQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 606.66, ALogP 3.81, HBA 6, HBD 2, PSA 94.88, QED 0.49
Compound (SMILES): CC1(C)Oc2cc(C3(CCCCCCCC#N)CCCC3)cc(O)c2[C@@H]2C[C@H](CN=C=S)CC[C@H]21
InChIKey: DDBGBXDAICIPJA-QLBJFCOMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP55940 from mouse CB2 expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by TopCount scintillation counting method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 494.75, ALogP 8.23, HBA 5, HBD 1, PSA 65.61, QED 0.2
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2
InChIKey: CERQQXVWKFJWFS-QUJHGWJTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in HEK293 cell membrane incubated for 60 mins by radioligand binding assay
Measurement: Ki = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 301.39, ALogP 2.67, HBA 4, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H](N2CCC(NC(=O)Nc3ccc(Br)cc3)C2=O)C1
InChIKey: OIZCDMDZDHAJFI-BHWOMJMDSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPRL1 (unknown origin) expressed in CHO-K1 cells assessed as increase in calcium mobilization incubated for 2.5 hrs by cellular based FLIPR assay
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 481.39, ALogP 3.57, HBA 4, HBD 2, PSA 90.98, QED 0.69
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(C(=O)O)C3)cc2F)N1CC(C)(C)F
InChIKey: URPWLJYBWKTVPC-JBEBIEQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of degradation of ERalpha in human MCF7 cells incubated for 4 hrs in presence of anti-ERalpha rabbit monoclonal antibodies measured after 4 hrs by immunofluorescent staining based assay
Measurement: EC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 471.52, ALogP 5.05, HBA 3, HBD 2, PSA 59.57, QED 0.55
Compound (SMILES): CN(c1ncnc2[nH]c3cc(Cl)ccc3c12)C1CCCN(CCC#N)C1
InChIKey: DLORPOXOKVMFDB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr in presence of ATP by ADP Glo kinase assay
Measurement: IC50 = 764 nM (pChEMBL 6.119999885559082)
Descriptors: MW 368.87, ALogP 3.58, HBA 5, HBD 1, PSA 71.84, QED 0.76