lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCCCNC(=O)c2cnccn2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: TUSZVNMTOLCTOX-URORMMCBSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 755.14, ALogP 4.45, HBA 8, HBD 4, PSA 168.48, QED 0.12
Compound (SMILES): CS(=O)(=O)c1cn(-c2cncc(COc3ccc4ccc(N5CCC5)nc4c3)c2)c2ncnc(N)c12
InChIKey: JIXHORJPSPLSFF-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 501.57, ALogP 3.14, HBA 10, HBD 1, PSA 129.12, QED 0.37
Compound (SMILES): COc1cc(CN(c2cc(-c3cc(OC4CCOCC4)c4ncnc(C)c4c3)cnc2OC)S(=O)(=O)c2ccc(F)cc2F)c([N+](=O)[O-])cc1OC
InChIKey: MZNFIPXMASIVMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3K alpha (unknown origin) using PIP2 as substrate incubated in dark at room temperature for 1 hr in presence of ATP by ADP-Glo luminescent assay
Measurement: IC50 = 343 nM (pChEMBL 6.460000038146973)
Descriptors: MW 737.74, ALogP 6.17, HBA 12, HBD 0, PSA 165.34, QED 0.11
Compound (SMILES): Cc1c(C)c2ccc(OCCCN(Cc3cccc(F)c3)C(C)C)cc2oc1=O
InChIKey: XEKGDDSQICBFDK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 397.49, ALogP 5.23, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): CCNC(=O)C1CCN(c2cncnc2-c2ccccc2)CC1
InChIKey: BKDSVXIJLJHURP-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CH24H expressing human 293-F cells for 15 minutes using [14C] cholesterol as substrate and measured after 5 hrs by trypan blue staining based thin-layer chromatography
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 310.4, ALogP 2.5, HBA 4, HBD 1, PSA 58.12, QED 0.94
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CNC(=O)c1ccc(S(=O)(=O)F)cc1)NC(C)=O)[C@@H](C)CC)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NIYLLMRKIXYFDD-BVNNVNILSA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Inhibition of human Bfl-1 (1 to 149 residues) expressed in Rosetta-gami (DE3) using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 1787.01
Compound (SMILES): CCC1Oc2ccc(C)cc2C1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: UMUJGNFBFALVDE-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.34, ALogP 3.34, HBA 3, HBD 2, PSA 71.19, QED 0.88
Compound (SMILES): O=C(NCc1csc(/C(=N/O)Nc2cccc(Br)c2)c1)Nc1cccc(F)c1
InChIKey: HDQXEZZOPXYXAQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 103.2 nM (pChEMBL 6.989999771118164)
Descriptors: MW 463.33, ALogP 5.22, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): Cc1ccc(C(CC2CCCCC2)NC(=O)c2ccc(C(F)(F)F)[nH]c2=O)cc1
InChIKey: WCCCAVFEWQPBDN-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 406.45, ALogP 5.14, HBA 2, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)c2ccc(S(=O)(=O)NCCO)cc2N2CCC3(CC2)CC3)nc(OCCC(F)(F)F)n1
InChIKey: HKHOIXOEJSGVFB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 557.6, ALogP 3.02, HBA 8, HBD 3, PSA 133.75, QED 0.41
Compound (SMILES): Fc1ccc2cccc(-c3ncc4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OCC56CCCN5CCC6)nc4c3F)c2c1
InChIKey: PHFKTTXMDCFWQV-SZPZYZBQSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human AGS cells assessed as reduction in ERK phosphorylation measured after 3 hrs by In-Cell Western assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 542.63, ALogP 5.07, HBA 7, HBD 1, PSA 66.41, QED 0.38
Compound (SMILES): COc1ccc(N2CCCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)cc1
InChIKey: SQDROIWUHYEYDU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 715.8 nM (pChEMBL 6.139999866485596)
Descriptors: MW 475.55, ALogP 2.56, HBA 10, HBD 1, PSA 115.54, QED 0.45
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H]1CSCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cccc3ccccc23)C(=O)N1)C(N)=O
InChIKey: FAPNMUPFYDXMJB-MBEDZMRZSA-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 747.92, ALogP 1.18, HBA 10, HBD 5, PSA 210.51, QED 0.23
Compound (SMILES): COc1cccc(F)c1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIKey: DGEDANZKJKKCIT-XYFQYJLHSA-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 6.301000118255615)
Descriptors: MW 575.69, ALogP 3.82, HBA 7, HBD 2, PSA 99.93, QED 0.48
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(CN2C(=O)COCC23CC3)C2(CCCC2)C1
InChIKey: ADVLUCPOUAYXLR-IWPPFLRJSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 432.48, ALogP 2.49, HBA 4, HBD 1, PSA 70.08, QED 0.74
Compound (SMILES): N=C(NCCc1ccc(Cl)cc1)N/N=C/c1c[nH]c2ccc([N+](=O)[O-])cc12
InChIKey: HJKYDIBOBYLUKL-FOKLQQMPSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 384.83, ALogP 3.42, HBA 4, HBD 4, PSA 119.2, QED 0.23
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc(C(F)(F)F)c3ccccc3n2)c1
InChIKey: RHQBOUNVLWDIDI-LBPRGKRZSA-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 458.47, ALogP 4.88, HBA 7, HBD 1, PSA 85.59, QED 0.43
Compound (SMILES): Cc1nc(Nc2cccc(N3CCCC3=O)n2)sc1-c1cc2c(c(S(=O)(=O)NC3COC3)c1)C(=O)N([C@@H](C)C1CC1)C2
InChIKey: BHFJVMZATJXYCO-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta assessed as reduction in ADP production using Dic8-PIP2 as substrate pre-treated for 15 mins followed by substrate addition measured after 60 mins by ADP-glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 608.75, ALogP 3.82, HBA 9, HBD 2, PSA 133.83, QED 0.37
Compound (SMILES): CC(CO)(CO)Nc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: NPAWYVVTALSHOG-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 542.7, ALogP 3.59, HBA 8, HBD 4, PSA 131.86, QED 0.38
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(CCc4ccc5ccc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: PTLTXFWEGNXYHL-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 501.6, ALogP 4.34, HBA 9, HBD 1, PSA 103.57, QED 0.36
Compound (SMILES): COc1cc(N(C(=O)NCCCn2cncc2C)C(C)C)ccc1OCCN1CCN(C)CC1
InChIKey: MRULLPVKCSWFJO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 472.63, ALogP 2.84, HBA 7, HBD 1, PSA 75.1, QED 0.51
Compound (SMILES): C=CC(=O)N1CC[C@H](n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: BNGKHAKPSWVGNP-SFHVURJKSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using poly-Glu-Tyr (4:1) as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 490.57, ALogP 1.65, HBA 10, HBD 1, PSA 108.72, QED 0.52
Compound (SMILES): CC(=O)N(C)C1CCN(c2cccc(NC(=O)c3cc4c(F)ccc(C)c4[nH]3)c2)C1
InChIKey: OCANTAQOMRAMSB-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BYW2
Assay: Inhibition of SETD2 (unknown origin) preincubated for 30 mins followed by SAM substrate addition measured after 2 hrs by plate reader method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 408.48, ALogP 3.92, HBA 3, HBD 2, PSA 68.44, QED 0.69
Compound (SMILES): O=C(CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)NC1(CO)CC1
InChIKey: HJLVUOWOXOVJND-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 428.45, ALogP 4.78, HBA 2, HBD 3, PSA 65.12, QED 0.53
Compound (SMILES): Cc1cc(CNC(=O)O[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)on1
InChIKey: WNXHBEKOEZKLEB-CZIWCDLHSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.44, ALogP 5.72, HBA 4, HBD 2, PSA 80.15, QED 0.4
Compound (SMILES): COc1ccc2c(c1)Oc1cnccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: WDTGNDOLAKKVOT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 417.34, ALogP 3.42, HBA 5, HBD 2, PSA 93.31, QED 0.68
Compound (SMILES): C[C@H](Cc1ccccc1)C(=O)N1C[C@H]2CC[C@@H](C1)C2(O)Cn1cnc(-c2ccccc2F)cc1=O
InChIKey: KJENQSPNTIHZHA-AGSMGJQJSA-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 475.56, ALogP 3.53, HBA 5, HBD 1, PSA 75.43, QED 0.59
Compound (SMILES): CC(C)Oc1ccc(-c2c[nH]cc2CN(C)CCO)cc1
InChIKey: GNAKYUUZAXUXKB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Affinity Phenotypic Cellular interaction: (Western Blot (inhibitor of H4R3 methylation in MCF-7 cells)) EUB0000261b PRMT1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 288.39, ALogP 2.89, HBA 3, HBD 2, PSA 48.49, QED 0.82
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(OC(C)C)c(C(=O)Nc2ccccc2Br)cc1F
InChIKey: CVDGNKYCCGVLES-OWBHPGMISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate substrate preincubated for 30 mins followed by substrate addition by DCIP based microplate reader analysis
Measurement: IC50 = 41.5 nM (pChEMBL 7.380000114440918)
Descriptors: MW 476.3, ALogP 4.92, HBA 5, HBD 3, PSA 111.45, QED 0.31
Compound (SMILES): Oc1ccccc1C1=NNC(c2cccc(F)c2)C1
InChIKey: BOYFKLLLGYJGBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 256.28, ALogP 2.97, HBA 3, HBD 2, PSA 44.62, QED 0.87
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc3c(cnn3C3CC3)c2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: TVXXORFVPJTKIX-CTLOQAHHSA-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 6.301000118255615)
Descriptors: MW 531.66, ALogP 2.69, HBA 8, HBD 2, PSA 108.52, QED 0.54
Compound (SMILES): CC(=O)N1CCc2c(sc3nc(SCC(=O)Nc4ccc(C)c(F)c4)n(Cc4ccco4)c(=O)c23)C1
InChIKey: YBCGQGIOGAAFJH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of BRD3-BD2 (unknown origin) incubated for 6 hrs by HTRF method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 526.62, ALogP 4.18, HBA 8, HBD 1, PSA 97.44, QED 0.3
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccnc(N4CCCC4)c3)ncc2-c2cccc(F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: SKBBAYHGRVJPJO-HJOCRKTISA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 485.57, ALogP 4.11, HBA 7, HBD 3, PSA 109.06, QED 0.43
Compound (SMILES): OCCNc1nc(N2CCOCC2)nc(-n2c(C(F)F)nc3ccccc32)n1
InChIKey: CLXWNZGRYHHFCR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha by TR-FRET based Adapta assay
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 391.38, ALogP 1.39, HBA 9, HBD 2, PSA 101.22, QED 0.65
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCCc3ccsc3)c2c1
InChIKey: FEJODAIERJKDND-LSHDLFTRSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 expressed in human CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 1.5 hrs by TR-FRET assay
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.47, ALogP 3.24, HBA 4, HBD 4, PSA 85.29, QED 0.31
Compound (SMILES): CCNc1ccc2ccc(OC[C@H]3O[C@@H](n4cc(-c5ccn(C)n5)c5c(N)ncnc54)[C@@H](F)[C@@H]3O)cc2n1
InChIKey: XVOLJXGITGLGNG-XQZLXVFMSA-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 518.55, ALogP 3.07, HBA 11, HBD 3, PSA 138.16, QED 0.3
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CC[C@@H](n3cnc4c(N)nc(Cl)nc43)CC2)cc1OC
InChIKey: FVUWLCVKRPHZHJ-BJHJDKERSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 430.9, ALogP 3.45, HBA 8, HBD 2, PSA 117.18, QED 0.59
Compound (SMILES): Cc1n[nH]c(C)c1N1C[C@H]2CN(c3cc(C(=O)O)ccc3F)C[C@H]2C1
InChIKey: GDJKFOMCLVYRRK-OKILXGFUSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Binding affinity to human plasma TTR tetramer assessed as displacement of diclofenac-coupled FITC by fluorescence polarization assay
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 344.39, ALogP 2.44, HBA 4, HBD 2, PSA 72.46, QED 0.89
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccc4ccccc4c3)cc2o1
InChIKey: PVJXUNMFRZSUPO-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 370.33, ALogP 5.54, HBA 3, HBD 0, PSA 39.44, QED 0.44
Compound (SMILES): CC(C)NC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: RSAGRVGUYZPCMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 61.7 nM (pChEMBL 7.210000038146973)
Descriptors: MW 257.31, ALogP 0.86, HBA 3, HBD 3, PSA 101.29, QED 0.75
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cnn(CC)c3)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: ACQVYHSWYYIBOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 479.59, ALogP 3.31, HBA 10, HBD 3, PSA 112.47, QED 0.34
Compound (SMILES): Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1C(C)(C)C
InChIKey: UCULOFHOCATNHB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 296.38, ALogP 2.72, HBA 6, HBD 2, PSA 95.64, QED 0.72
Compound (SMILES): O=C(Nc1ccccc1C(F)(F)F)Nc1ccc2c(c1O)S(=O)(=O)CCC2
InChIKey: DYQYSDYFLBUOAQ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 4510 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.38, ALogP 3.77, HBA 4, HBD 3, PSA 95.5, QED 0.67
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2CO)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: XJSSLNWRWLHYTK-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 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 487.95, ALogP 5, HBA 7, HBD 4, PSA 111.78, QED 0.32
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2cc3ccccc3o2)[nH]c2ccccc12
InChIKey: WHMIQMRRLMQFOM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP production incubated for 30 mins in presence of forskolin by HitHunter chemiluminescence based assay
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 382.42, ALogP 5.99, HBA 3, HBD 1, PSA 72.07, QED 0.3
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC(F)C5(C)C)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: IYONMNHZJVNBLM-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 < 100 nM (pChEMBL 7)
Descriptors: MW 543.57, ALogP 4.44, HBA 6, HBD 0, PSA 63.49, QED 0.43
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccc(OCCCN3CCCCC3)cc1C2
InChIKey: ZMHMTMQAABMRBO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 400.53, ALogP 4.55, HBA 5, HBD 1, PSA 64.27, QED 0.48
Compound (SMILES): C[C@@H]1CN(c2cc(C3CC3)cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: WEFLGNPBGWBPBA-HXUWFJFHSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 569.73, ALogP 3.55, HBA 8, HBD 3, PSA 124.1, QED 0.42
Compound (SMILES): CN(CC1CC1)C(=O)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: LRELSIHIKGAYKM-AREMUKBSSA-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 450.58, ALogP 3.37, HBA 5, HBD 1, PSA 78.67, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(CN3C(=O)CSC34CCN(C(=O)CCl)CC4)o2)cc1
InChIKey: GTHCFGHECSEXGB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 434.95, ALogP 3.59, HBA 5, HBD 0, PSA 62.99, QED 0.67
Compound (SMILES): CS(=O)(=O)Cc1ccc(C(=O)Nc2cccc(N3CCC[C@@H](O)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: UFYMGIQOJYGGBW-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 100.6 nM (pChEMBL 7)
Descriptors: MW 499.64, ALogP 2.62, HBA 8, HBD 2, PSA 115.73, QED 0.62
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CCc5cc(Cl)ccc54)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: USAIDNZCCJRWSQ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 592.17, ALogP 6.36, HBA 6, HBD 2, PSA 94.64, QED 0.33
Compound (SMILES): CNC(=O)Nc1ccc2c(c1)CC[C@@]21OC(=O)N(CC(=O)N2Cc3sccc3OC[C@H]2C2CC2)C1=O
InChIKey: ATLJVYAAMGQNOV-AVRWGWEMSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of p300 (unknown origin) preincubated for 15 mins followed by addition of substrate [3H] Ac-CoA and measured after 60 mins by liquid scintillation counting assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 510.57, ALogP 2.82, HBA 7, HBD 2, PSA 117.28, QED 0.65
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1cccc(-c2nc(NC(P(=O)(O)O)P(=O)(O)O)c3ccsc3n2)c1
InChIKey: ADZFVWRKYSFEGP-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of recombinant human N- terminal His-tagged /TEV cleavage site fused GGPPS (1 to 300 residues) expressed in Escherichia coli BL21 (DE3) using FPP and IPP as substrates preincubated for 10 mins followed by substrate addition measured after 6 mins by by beckman coulter counting method
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 553.41, ALogP 4.19, HBA 7, HBD 7, PSA 194, QED 0.16
Compound (SMILES): O=C(NCc1nn[nH]n1)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: XRTBAKKQGMRVFR-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 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 544.38, ALogP 3.18, HBA 8, HBD 4, PSA 171.3, QED 0.24
Compound (SMILES): O=C(NCCNCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: UQDXPWIARDWEGD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 465.5, ALogP 3.35, HBA 5, HBD 4, PSA 90.46, QED 0.38
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCNC(=O)c2ccc3c(c2)C(=O)c2ccc(Nc4ccc(F)cc4F)cc2CC3)CC1
InChIKey: YTJIXGFLBPKTOO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38 MAPK alpha incubated for 1 hr by photometric method
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 590.67, ALogP 5.32, HBA 6, HBD 2, PSA 90.98, QED 0.4
Compound (SMILES): COc1ccc(-c2ncc(C(=O)NCCCCCCC(=O)NO)s2)cc1
InChIKey: CXOMUAUHJOSRTB-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human His-tagged HDAC3 expressed in baculovirus insect cells using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.47, ALogP 3, HBA 6, HBD 3, PSA 100.55, QED 0.34
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCCC[C@@H]1CO
InChIKey: YJMMXPUNRDSCAP-GPMSIDNRSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 442.48, ALogP 5.12, HBA 2, HBD 2, PSA 56.33, QED 0.59
Compound (SMILES): Cc1nc(N2C[C@H](Cc3ccccc3)C[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: HLTNLSHVMKDQCW-QUCCMNQESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 412.54, ALogP 4.73, HBA 4, HBD 2, PSA 65.04, QED 0.5
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C/C=C/C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCC(=O)N2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: QYBNICXPNMLMCH-JUHJQKASSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as dissociation of G alphai1 from the G beta gamma subunit by BRET-based G protein dissociation assay
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 1675.94
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)c1ccccc1)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: ZJWXZZHRJRAWIN-AIVXPGLUSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at human NOP receptor expressed in CHO cells assessed as stimulation of calcium mobilization by Fluo-4 AM dye based analysis
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 1429.65
Compound (SMILES): O=C(CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)NCCO
InChIKey: CDKYDSQPUSBVHQ-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 402.42, ALogP 4.24, HBA 2, HBD 3, PSA 65.12, QED 0.58
Compound (SMILES): CN(CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1)C(=O)NCCO
InChIKey: HUQRJOPRXOJGBP-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.46, ALogP 4.38, HBA 2, HBD 3, PSA 68.36, QED 0.54
Compound (SMILES): COC(C)(C)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1
InChIKey: XHDNYHYVULLTJZ-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 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 410.92, ALogP 3.52, HBA 4, HBD 2, PSA 84.5, QED 0.73
Compound (SMILES): CCC(=C(c1ccc(O)cc1)c1ccc(/C=C/C(=O)NCCCNC(=O)CCCn2c(=S)[nH]c3ccccc3c2=O)cc1)c1ccccc1
InChIKey: BCAKAWHWPZPONC-HTPDUPNNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluorescent-labeled E2 from LBD of ERalpha (unknown origin) by TR-FRET assay
Measurement: IC50 = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 672.85, ALogP 7.25, HBA 6, HBD 4, PSA 116.22, QED 0.04
Compound (SMILES): CCC(=O)N(Cc1ccco1)CC(C)N1CCC(Cc2ccccc2)CC1
InChIKey: DQFWUAASEYTEBG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 409.5 nM (pChEMBL 6.389999866485596)
Descriptors: MW 368.52, ALogP 4.36, HBA 3, HBD 0, PSA 36.69, QED 0.69
Compound (SMILES): C[C@H]1CCCCN1CCOc1ccc(Cl)cc1.Cl
InChIKey: SWLJRBBGRFBCSP-YDALLXLXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 253.77, ALogP 3.59, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccc(Br)cc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: NLHBTROWKSWOLL-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 599.8, ALogP 5.5, HBA 8, HBD 4, PSA 141.74, QED 0.24
Compound (SMILES): Nc1ncnc2c1ccn2-c1csc(COc2ccc3ccc(N4CCCC4)nc3c2)n1
InChIKey: IKUKXFAGRAJGJO-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 443.54, ALogP 4.19, HBA 9, HBD 1, PSA 94.98, QED 0.44
Compound (SMILES): Cn1cnnc1C[C@]1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)CCOC1
InChIKey: KYMATQPBPVJLJA-GDLZYMKVSA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 551.61, ALogP 4.88, HBA 6, HBD 0, PSA 63.49, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: NGMWONVQNGZRFP-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 543.73, ALogP 4.28, HBA 7, HBD 4, PSA 123.66, QED 0.39
Compound (SMILES): CNCC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)C1CCCCC1
InChIKey: CWGUXSNSABCTDV-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 475.61, ALogP 2.02, HBA 6, HBD 1, PSA 88.18, QED 0.63
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CS)NC(C)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(N)=O)C(C)C
InChIKey: RUIAPTLRPSBZSI-WENIUAECSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to His6-tagged CypA (unknown origin) expressed in Escherichia coli BL21 (DE3) incubation at 1 hr by multimode plate reader
Measurement: Kd = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1545.94
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5csc(-c6ccccc6)n5)CC4)ccc3C2=O)C(=O)N1
InChIKey: JBOVQDNYVQUHTJ-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 500.62, ALogP 3.95, HBA 6, HBD 1, PSA 82.61, QED 0.54
Compound (SMILES): CC(=O)OCC(=O)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(Nc2ccc(Cl)cc2C=O)C1
InChIKey: VZLXOQOWRTXGOG-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells 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 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 494.76, ALogP 4.65, HBA 6, HBD 1, PSA 88.07, QED 0.48
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CC[C@@H](c6ccccc6)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: NSWZAFJNFWJXFA-XMMPIXPASA-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 < 100 nM (pChEMBL 7)
Descriptors: MW 587.65, ALogP 5.49, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): Cn1cc(C(=O)Nc2ccc3c(C(F)(F)F)cc(=O)oc3c2)c(Br)n1
InChIKey: XWRHLHNZIIDYPU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 416.15, ALogP 3.56, HBA 5, HBD 1, PSA 77.13, QED 0.65
Compound (SMILES): CO[C@]1(C)C[C@H](O[C@H]2[C@H](C)[C@@H](O[C@@H]3O[C@H](C)C[C@H](N(C)C)[C@H]3O)[C@](C)(O)C[C@@H](C)CN(C)C(=O)C[C@@H](Cc3ccc(NC(=O)[C@H](Cc4ccccc4Cl)NC(=O)Nc4ccccc4)cc3)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2C)O[C@@H](C)[C@@H]1O
InChIKey: ICPXLIMMNURILH-SBAMXTJPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 1164.88
Compound (SMILES): CN(C)c1ccccc1-c1nc(NCc2ccccn2)c2ccccc2n1
InChIKey: NUUVZDPRERPATJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) by ADP-Glo assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 355.45, ALogP 4.37, HBA 5, HBD 1, PSA 53.94, QED 0.58
Compound (SMILES): Cc1cc(NC(=O)c2ncc(NS(=O)(=O)CCO)nc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: NAPYCXWHJKLMBR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 566.64, ALogP 2.18, HBA 10, HBD 3, PSA 153.54, QED 0.43
Compound (SMILES): Cc1cncc(-c2nc(-c3noc(=O)[nH]3)nc3nc(N4CCOC[C@H]4c4ccccc4)n(C[C@H]4CC[C@H](C)CC4)c23)c1
InChIKey: ZGVGUMSYAIMDNW-PTLVVNQVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 3.919 nM (pChEMBL 8.40999984741211)
Descriptors: MW 566.67, ALogP 4.94, HBA 10, HBD 1, PSA 127.85, QED 0.3
Compound (SMILES): O=C([C@@H](O)c1ccccc1)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCC3)C2
InChIKey: FZKFAGOMNOCXLJ-QFIPXVFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 440.52, ALogP 1.89, HBA 5, HBD 1, PSA 87.15, QED 0.73
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)c(-c2cn[nH]c2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
InChIKey: GMJXMJWNDVXZDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Wild type EGFR (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 595.09, ALogP 5.79, HBA 9, HBD 3, PSA 111.3, QED 0.21
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc(C(=O)N5CCNCC5)c(N)c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: ZPTMVJANLZCQEW-INGGGZDUSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 551.58, ALogP 0.72, HBA 12, HBD 4, PSA 171.6, QED 0.25
Compound (SMILES): CC(C)C[C@@H](CN(CC(=O)N[C@H](C(N)=O)[C@@H](C)O)S(=O)(=O)CCN)NC(=O)[C@H](CC(C)C)NC(=O)CN(C[C@H](CCCCN)NC(=O)[C@@H](NC(=O)CN(C[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)CN(C[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)S(C)(=O)=O)S(=O)(=O)c1ccc(Cl)cc1)C(C)C)S(=O)(=O)c1ccc(Cl)cc1
InChIKey: VCLVTJLWERHAME-RCIWXCQESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Activation of human GCCR expressed in human HEK293 cells assessed as luminescence signal incubated for 16 hrs at 37C measured by CRE-driven luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3651.97
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCNCC1C1CC1
InChIKey: UPZYAYLYAUWPGP-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 491.64, ALogP 2.71, HBA 6, HBD 2, PSA 90.7, QED 0.69
Compound (SMILES): OC(c1ccccc1)c1cc2c(cn1)CN(Cc1ccc3c(c1)OCCO3)C2
InChIKey: LGWCRINZAKHQKI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 374.44, ALogP 3.45, HBA 5, HBD 1, PSA 54.82, QED 0.76
Compound (SMILES): O=C(NCc1ccc(/C(=N/O)Nc2cccc(Br)c2)s1)Nc1ccccc1F
InChIKey: FZQUICIIHACOCS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 protein assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate by methylene blue reagent based enzymatic assay
Measurement: IC50 = 147.9 nM (pChEMBL 6.829999923706055)
Descriptors: MW 463.33, ALogP 5.22, HBA 4, HBD 4, PSA 85.75, QED 0.18
Compound (SMILES): c1ccc2c(CCN3CCC3)c[nH]c2c1
InChIKey: UDYKHNTVGSWXCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2A receptor (unknown origin) by calcium flux assay
Measurement: EC50 = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 200.28, ALogP 2.42, HBA 1, HBD 1, PSA 19.03, QED 0.81
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(N5CC(C(F)F)C5)nc4C4CC4)C3=O)c2)COC1
InChIKey: CKJNITRPTSNEPG-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 < 100 nM (pChEMBL 7)
Descriptors: MW 506.56, ALogP 3.46, HBA 7, HBD 0, PSA 76.38, QED 0.49