lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc1-c1ccco1
InChIKey: XBQRBSXYPGKGPL-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 = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 474.61, ALogP 5.47, HBA 6, HBD 3, PSA 90.63, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2CCCCC2)C(=O)N1)C(N)=O
InChIKey: UXOZIAQAWRKCGR-FWEHEUNISA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 687.84, ALogP 0.04, HBA 10, HBD 5, PSA 219.74, QED 0.26
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(C2=CCN(C)CC2)c(C(F)(F)F)[nH]c1=O
InChIKey: HYWLQEYVOTUGRY-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 509.53, ALogP 5.35, HBA 4, HBD 2, PSA 74.43, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(OC(C)C)n1
InChIKey: ZEMPDAUDKDYKGQ-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 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 503.63, ALogP 2.94, HBA 8, HBD 3, PSA 133.75, QED 0.48
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCC6(CC6)C5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIKey: VSEHAWGWZUQWST-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 535.61, ALogP 5.64, HBA 5, HBD 0, PSA 54.26, QED 0.41
Compound (SMILES): Cc1nc(-c2cccc(CNc3ccc4[nH]nc(C(=O)O)c4c3)c2O)sc1C
InChIKey: HZRPEYLBXMCWFA-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 394.46, ALogP 4.32, HBA 6, HBD 4, PSA 111.13, QED 0.4
Compound (SMILES): COc1ccc(OCCN2[C@H](C)CCC[C@@H]2C)cc1.Cl
InChIKey: IEJANDJMCBZKHC-KAECKJJSSA-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 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 263.38, ALogP 3.34, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): Cc1ccc(-c2ccsc2S(=O)(=O)NCCNC(=O)Nc2ccc([N+](=O)[O-])cc2)c(Oc2ccc(O)c(O)c2)c1
InChIKey: XSNOPFFLHSQDOV-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Binding affinity to full length human Bcl-2 expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant preincubated for 30 mins followed by 5-FAM-QEDIIIINIARHLAQVGDSMD-RSIPPG tracer addition and measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 584.63, ALogP 4.94, HBA 9, HBD 5, PSA 180.13, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(N)=O)C(C)C)C(C)C
InChIKey: ZQJQJQQGSULXJD-BFPGVOCPSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Binding affinity to human PCSK9 by surface plasmon resonance
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1764.96
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc3cc(F)c(Cl)cc3c2=O)C2(CCCC2)C1
InChIKey: KIVYHHXJTMLONU-OJQMSQGESA-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 518.07, ALogP 5.32, HBA 5, HBD 1, PSA 75.43, QED 0.58
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1COCc2cnnn2CCCCC(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N1)C(N)=O
InChIKey: ISUSGGCFRFGSTB-XUJYPJAKSA-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 > 82000 nM (pChEMBL 4.085999965667725)
Descriptors: MW 681.8, ALogP -0.69, HBA 10, HBD 5, PSA 219.74, QED 0.25
Compound (SMILES): O=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(Nc2cc(F)cc(F)c2)C1
InChIKey: WZHMGAZPIKPJJX-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 426.25, ALogP 3.89, HBA 4, HBD 2, PSA 64.93, QED 0.78
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc2c(c1)COC2)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: BVBQNBRZGIFATQ-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 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 414.38, ALogP 3.94, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): COc1ccccc1-c1nc(N)nc(-c2ccccc2)c1C#N
InChIKey: OHTSIFNHVYVBAC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 302.34, ALogP 3.27, HBA 5, HBD 1, PSA 84.82, QED 0.8
Compound (SMILES): O=C(NCCN1CCCC1)c1cccn2c(=O)c3c(ccc4cnncc43)nc12
InChIKey: RTZMFHCPGBDKSG-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 388.43, ALogP 1.62, HBA 7, HBD 1, PSA 92.49, QED 0.42
Compound (SMILES): CC1(C)CN(C(=O)N2CCOC[C@H]2c2ccccc2)CC[C@@]1(O)Cn1ccc(-c2ccccc2)cc1=O
InChIKey: CFCNCYUIEZNLJD-FREGXXQWSA-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 501.63, ALogP 4.17, HBA 5, HBD 1, PSA 75.01, QED 0.58
Compound (SMILES): O=C(N1CC[C@@](O)(Cn2cnc(-c3ccc4c(c3)CCO4)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1ccccc1
InChIKey: BVOPIAMMIRJXLB-QPQHGXMVSA-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 569.71, ALogP 3.61, HBA 7, HBD 2, PSA 99.93, QED 0.5
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)nc1
InChIKey: BAYYWPNCJYJBQT-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.35, ALogP 3.33, HBA 4, HBD 1, PSA 72.26, QED 0.87
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)OC)cc3)nc12
InChIKey: ACOYAEMWMQBRTK-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 365.44, ALogP 3.2, HBA 7, HBD 2, PSA 103.02, QED 0.49
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCCC(F)(F)CC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: TXFXBMJCRUWYJD-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 575.58, ALogP 5.13, HBA 6, HBD 0, PSA 63.49, QED 0.38
Compound (SMILES): CC(C)c1ccccc1-c1nc(NCc2ccccn2)c2ccn(C)c2n1
InChIKey: BJGXFKQVRYLTSU-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 357.46, ALogP 4.77, HBA 5, HBD 1, PSA 55.63, QED 0.56
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)c3ccccc23)NC1=O
InChIKey: QPMDMJQWIZRYPX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 576.66, ALogP 6.61, HBA 8, HBD 4, PSA 135.09, QED 0.18
Compound (SMILES): C[C@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC2CC2C1
InChIKey: LJNJOUNBRKXHOI-QHGAOEGBSA-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 537.59, ALogP 4.52, HBA 6, HBD 0, PSA 63.49, QED 0.46
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(OC(C)C)c(C(=O)Nc2c(F)cccc2F)cc1F
InChIKey: AWNTZIVFMQTYTG-QBFSEMIESA-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 = 36.2 nM (pChEMBL 7.440000057220459)
Descriptors: MW 433.39, ALogP 4.44, HBA 5, HBD 3, PSA 111.45, QED 0.35
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(C(=O)N4CC(O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: FOMOMQNPJVDRPT-CQSZACIVSA-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 499.49, ALogP 3.16, HBA 6, HBD 1, PSA 91.56, QED 0.58
Compound (SMILES): CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OP(=O)(O)O)[C@@H]1O)C(O)C(=O)NCCC(=O)NCCSCCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: OGNKJQUKEAVEJP-COAFRRLOSA-N
Target: N-alpha-acetyltransferase 40 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UY6
Assay: Inhibition of human NatD using H4-8 peptide substrate at Km value and AcCoA measured after 30 min incubation by fluorescence assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1138.94
Compound (SMILES): CCCCNC(=O)c1ccc2c(C)c(-c3c4c(N)n[nH]c(=O)c4nn3-c3ccc(NC(C)=O)cc3)oc2c1
InChIKey: CIWRGHYIXDOLLC-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human DDR1 (492 to end residues) using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma33P]ATP by scintillation counting based radiometry assay
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 513.56, ALogP 3.9, HBA 8, HBD 4, PSA 160.93, QED 0.24
Compound (SMILES): O=C(NCc1cnco1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: NZTIIAMVMRHAHF-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 439.44, ALogP 5.13, HBA 3, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): CNc1ccc2ccc(CCc3cncc(-n4cc(C5CCCC5)c5c(N)ncnc54)n3)cc2n1
InChIKey: ALDOQUJXACXCNX-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 464.58, ALogP 4.83, HBA 8, HBD 2, PSA 107.43, QED 0.37
Compound (SMILES): O=C1c2nc3cccc(C(F)(F)F)c3n2CCN1Cc1ccc(Cl)cc1
InChIKey: FNYVNLBRJOKWEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 379.77, ALogP 4.36, HBA 3, HBD 0, PSA 38.13, QED 0.66
Compound (SMILES): CCCN(Cc1ccc(Cl)cc1)Cc1ccc(NC(=O)Cc2ccc(S(=O)(=O)CC)cc2)cc1
InChIKey: XSNPRRYVCAJIOR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Agonist activity at APC-labeled RORgammat LBD (unknown origin) incubated for 1 hr in presence of europium labeled co-activator SRC1 by dual FRET assay
Measurement: EC50 = 16.8 nM (pChEMBL 7.78000020980835)
Descriptors: MW 499.08, ALogP 5.73, HBA 4, HBD 1, PSA 66.48, QED 0.37
Compound (SMILES): CC(C)=CCOc1ccc2c(c1)OC(c1ccccc1F)CC2=O
InChIKey: BREBBHBAULZBKV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 to 20 mins by Ellman's method
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 326.37, ALogP 4.88, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(CNc2nc(Nc3cccc(CN4CCOCC4)c3)ncc2Br)cc1
InChIKey: RDROKTFULACVDQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA (440 to end residues) using KKKSPGEYVNIEFG as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 533.45, ALogP 3.07, HBA 8, HBD 3, PSA 122.47, QED 0.4
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)NC/C(F)=C2\CCCc3cnn(Cc4ccc(Cl)cc4Cl)c32)cc1Cl
InChIKey: ANJTZTOFZHZSII-UZYVYHOESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 587.89, ALogP 5.61, HBA 6, HBD 2, PSA 102.32, QED 0.37
Compound (SMILES): O=C(Nc1ccc2c(c1O)S(=O)(=O)CCC2)Nc1cccc(Cl)c1Cl
InChIKey: WQFVLYSTYBJMHT-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 401.27, ALogP 4.06, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): CC(=O)NCCNCc1ccc(NC(=O)c2cccc(-c3ccc4c(c3)OCCO4)c2Cl)nc1
InChIKey: GRNZVMQBWIGWNQ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL-1 (unknown origin) interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 284.28 nM (pChEMBL 6.550000190734863)
Descriptors: MW 480.95, ALogP 3.65, HBA 6, HBD 3, PSA 101.58, QED 0.43
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: SYPWUTAZSMCGHZ-GSDHBNRESA-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 = 0.602 nM (pChEMBL 9.220000267028809)
Descriptors: MW 699.17, ALogP 5.27, HBA 7, HBD 4, PSA 151.93, QED 0.19
Compound (SMILES): Clc1ccc(CNCC[C@@]2(c3ccccn3)CCOC3(CCOC3)C2)s1
InChIKey: ZPKLBALPSZKICW-FIWHBWSRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at mu opioid receptor (unknown origin) assessed as increase in cAMP level incubated for 40 mins by spectrophotometry
Measurement: EC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 392.95, ALogP 4.18, HBA 5, HBD 1, PSA 43.38, QED 0.75
Compound (SMILES): Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCCCCCC(=O)NCC45CC6CC(CC(C6)C4)C5)nc(C)c3c2C)cc1
InChIKey: XUBGIOYTMWLCEM-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE delta (unknown origin) assessed as dissociation constant measured after 2 hrs by fluorescence polarization assay
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 600.81, ALogP 5.3, HBA 7, HBD 2, PSA 110.91, QED 0.26
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: BXYZTDZBSKUGIQ-AWBRKJSUSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 1402.65
Compound (SMILES): C=C1C[C@@]2(C[C@H](C)[C@H]3CC=C(CO)[C@@H](O)[C@@H]3O2)OC1=O
InChIKey: WKECUUNGCZXKIV-RPMKOLLGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using pNPP as substrate and measured by spectrophotometry assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 280.32, ALogP 0.91, HBA 5, HBD 2, PSA 75.99, QED 0.42
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCC(C#N)CC1
InChIKey: MQJIGUMJMCNGSP-GFCCVEGCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 383.46, ALogP 1.8, HBA 7, HBD 2, PSA 119.7, QED 0.83
Compound (SMILES): CSc1ncc2c(=O)n(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC34CCCC4)cnc2n1
InChIKey: RHTPCJVYPZEFQU-FOEZPWHWSA-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 513.71, ALogP 4.04, HBA 8, HBD 1, PSA 101.21, QED 0.46
Compound (SMILES): c1ccc2c(-c3coc4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: FFLJVBPCONQSQW-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Cellular target engagement assay with: ACVR1
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 406.49, ALogP 5.12, HBA 5, HBD 1, PSA 54.19, QED 0.45
Compound (SMILES): N#Cc1c(-c2cccc(Cl)c2)nc(N)nc1-c1ccc2c(c1)OCO2
InChIKey: KMBVXKKQIMJFGO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 5.61 nM (pChEMBL 8.25)
Descriptors: MW 350.77, ALogP 3.65, HBA 6, HBD 1, PSA 94.05, QED 0.76
Compound (SMILES): CCc1ccc(NC(=O)CSc2nccn2-c2ccc(Cl)cc2)cc1
InChIKey: PEJHRUXILOZEIO-UHFFFAOYSA-N
Target: Chloride anion exchanger (SINGLE PROTEIN), Mus musculus
UniProt: Q9WVC8
Assay: Inhibition of mouse Slc26a3 transfected in rat FRT cells preincubated with forskolin, 8-Br-cGMP and PMA and measured by fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 371.89, ALogP 4.82, HBA 4, HBD 1, PSA 46.92, QED 0.63
Compound (SMILES): Cc1cc(Nc2ncnc3cc([S@](=N)(=O)C4CC4)cc(N4CCC5(CC4)CC5)c23)cc(N2CCC(F)(F)CC2)c1
InChIKey: GEPBFJLFESEPNX-RRHRGVEJSA-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 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 566.72, ALogP 6.87, HBA 7, HBD 2, PSA 85.21, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(OCCCN3CCCCC3)cc2)NC1=O
InChIKey: QZTUJGCANKVFKG-PMACEKPBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells incubated for 90 mins by competition binding assay
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 387.52, ALogP 2.12, HBA 4, HBD 2, PSA 70.67, QED 0.67
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(Cl)cccc12)N[C@H]1CCNC1=O
InChIKey: KKBLSBQXIZWNBG-KRWDZBQOSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 399.85, ALogP 3.56, HBA 2, HBD 3, PSA 73.99, QED 0.61
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)c(C#N)c2)n1
InChIKey: OEEJISBZMOCHMH-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 507.58, ALogP 3.02, HBA 9, HBD 2, PSA 159.85, QED 0.44
Compound (SMILES): CN1CCN(C(=O)c2ccc(S(N)(=O)=O)cc2)C[C@H]1CCO
InChIKey: NNVCMAZWDXXBGK-GFCCVEGCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins prior to testing by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 327.41, ALogP -0.53, HBA 5, HBD 2, PSA 103.94, QED 0.77
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VEEUNEDWTAZPNP-SARDKLJWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1520.79
Compound (SMILES): Cc1nc(NCc2ccsc2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: KRWCFCQJKXIENS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) assessed as accumulation of ADP by ADP hunter plus assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 336.42, ALogP 3.58, HBA 6, HBD 3, PSA 92.51, QED 0.53
Compound (SMILES): CNc1ccc2ccc(OCc3cc(CO)cc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: PNCXXBAJAYAMAN-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 426.48, ALogP 3.66, HBA 8, HBD 3, PSA 111.11, QED 0.38
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)nc(N2CCC[C@@H](O)C2)c1
InChIKey: UAOCZDWXGXMHCH-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 = 142.5 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.67, ALogP 3.56, HBA 8, HBD 4, PSA 113.85, QED 0.45
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3cccc(CN)c3)cc2=O)C(C)(C)C1
InChIKey: ASYAJHDPOQMUKW-QYWNIODHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 494.68, ALogP 3.97, HBA 6, HBD 2, PSA 101.45, QED 0.61
Compound (SMILES): COc1ccc(OC)c(NC(=O)c2sc(=S)n(-c3cccc(F)c3)c2NC(=O)CCl)c1
InChIKey: WDYUJBRFPCBDPK-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 481.96, ALogP 4.85, HBA 7, HBD 2, PSA 81.59, QED 0.37
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)NC1=C(C(=O)c3ccccc31)C2c1ccc(Br)cc1
InChIKey: KQWHDJSPWCHABU-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 434.33, ALogP 5.39, HBA 3, HBD 1, PSA 46.17, QED 0.66
Compound (SMILES): O=C(NCC1CCOC1)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: RUIGVMYPJLPAQK-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 442.48, ALogP 4.97, HBA 2, HBD 2, PSA 54.12, QED 0.57
Compound (SMILES): COC1Cc2cc(C)ccc2C1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: HNYBDJVWRPZAKN-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 2.74, HBA 3, HBD 2, PSA 71.19, QED 0.88
Compound (SMILES): C[C@H](C(=O)N(C)c1cc(F)c2[nH]c(-c3n[nH]c4c3C[C@@H]3C[C@]3(C)C4)nc2c1)N1CCOCC1=O
InChIKey: MWXHTQHHPZLBPI-IPKGXFCISA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using BTK peptide as substrate preincubated for 30 mins followed by addition of substrate and measured after 60 mins by flourescence based plate reader assay
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 466.52, ALogP 2.43, HBA 5, HBD 2, PSA 107.21, QED 0.61
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(F)cc(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: CTXLPYZCBOVVQK-UZLBHIALSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 417.39, ALogP 2.16, HBA 3, HBD 4, PSA 94.22, QED 0.51
Compound (SMILES): O=C1NC[C@@H](O)[C@@H]1NC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: WGCRMZGCTUIIHD-UPUHOZSUSA-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 443.43, ALogP 2.72, HBA 3, HBD 4, PSA 94.22, QED 0.5
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2ncc(=O)n3CC2CCCCC2)o1
InChIKey: RUMLPLQVEUPUTJ-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 = 1877 nM (pChEMBL 5.730000019073486)
Descriptors: MW 339.4, ALogP 2.92, HBA 7, HBD 1, PSA 99.83, QED 0.79
Compound (SMILES): CO[C@H]1CCN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C1
InChIKey: JINUHIIFXADKAL-MPGHIAIKSA-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 428.45, ALogP 4.99, HBA 2, HBD 1, PSA 45.33, QED 0.64
Compound (SMILES): COCCC(=O)Nc1ccc2c(-c3cccc(C(N)=S)c3)cn(C3CCC(F)(F)CC3)c2c1
InChIKey: RJUPDFDSIGGCNG-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET-BAH construct (unknown origin) (2069 to 2833 residues) using SAM as substrate incubated for 1 hr and measured after 45 mins by Beckman scintillation counter method
Measurement: IC50 < 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 471.57, ALogP 5.67, HBA 4, HBD 2, PSA 69.28, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1ccc(C(=O)Nc2cc(C)nc(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: PEZQIJVGEMUOLR-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 548.66, ALogP 4.41, HBA 7, HBD 2, PSA 107.53, QED 0.53
Compound (SMILES): C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc([C@@](C)(F)C(F)(F)c3nncn3C)c1)C2=O)N1CC[C@H](F)C1
InChIKey: LSCMCYFXUSPVQC-NNSISHGFSA-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 569.53, ALogP 6.08, HBA 5, HBD 0, PSA 54.26, QED 0.34
Compound (SMILES): CCC(=O)N(c1ccc(Cl)c(Cl)c1)C1CCN(C(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1
InChIKey: OWUPLLATCGWWNP-MWOZDUBJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]-DAMGO from rat mu opioid receptor expressed in mouse HN9.10 cells by radioligand binding assay
Measurement: IC50 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 739.7, ALogP 3.35, HBA 7, HBD 5, PSA 174.17, QED 0.17
Compound (SMILES): C=CC1=C(C)C(=O)N/C1=C\c1[nH]c(Cc2[nH]c(/C=C3\NC(=O)C(C)=C3C=C)c(C)c2CCC(=O)O)c(CCC(=O)O)c1C
InChIKey: SJDJRWBCNPRKRW-IFADSCNNSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Binding affinity to human wild type P2X7R assessed as dissociation constant by microscale thermophoresis analysis
Measurement: Kd = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 584.67, ALogP 4.53, HBA 4, HBD 6, PSA 164.38, QED 0.21
Compound (SMILES): C=CC(=O)N1C(=O)CC(c2ccccc2Cl)Sc2ccccc21
InChIKey: FYYNKOITNXLIQZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using GS-2 peptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 343.84, ALogP 4.62, HBA 3, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CCOC(=O)/C=C1\[C@@H]2CCC[C@@]1(c1cccc(O)c1)CCN2CC1CC1CCNC(=O)c1cc2ccccc2[nH]1
InChIKey: SFNVUZGWWDUWJI-VRDCJJRQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 541.69, ALogP 5.32, HBA 5, HBD 3, PSA 94.66, QED 0.25
Compound (SMILES): Cn1nccc1CNC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: PCJSHBXKBHBSIJ-GASCZTMLSA-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 438.45, ALogP 4.8, HBA 3, HBD 2, PSA 62.71, QED 0.47
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
InChIKey: NRCHBBREXXOGQF-LJQANCHMSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 504.6, ALogP 2.04, HBA 10, HBD 1, PSA 108.72, QED 0.5
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(C)ccc1C2NC(=O)c1cc(-c2ccccn2)c(C(F)(F)F)[nH]c1=O
InChIKey: FTMJRNMCADLZMA-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 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 491.47, ALogP 5.7, HBA 4, HBD 2, PSA 84.08, QED 0.39
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1)c1ccnc(NS(=O)(=O)C2CC2)n1
InChIKey: JZDYAGCKXOQRLG-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 506.51, ALogP 3.77, HBA 7, HBD 2, PSA 126.83, QED 0.5
Compound (SMILES): C/C(O)=C(\C#N)C(=O)Nc1cc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc2c(Br)cccc2Br)cc1F
InChIKey: NBFUQHTVLPTWOP-JMZICWNOSA-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 609.17, ALogP 6.23, HBA 5, HBD 3, PSA 111.45, QED 0.16
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)C(C)(C)C)cc2N2CCC3(CC2)CC3)c1
InChIKey: URZUVZBIHCLSJB-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 576.79, ALogP 4.94, HBA 6, HBD 3, PSA 124.68, QED 0.43
Compound (SMILES): CC1=C(C(=O)NCc2cccnc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: GSXWDNITOIDGDK-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 = 6850 nM (pChEMBL 5.159999847412109)
Descriptors: MW 472.94, ALogP 4.58, HBA 7, HBD 3, PSA 104.44, QED 0.39
Compound (SMILES): O=C1c2nc3cccc(Cl)c3n2CCN1CC1CC1
InChIKey: MHGDLTRGGROAQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at human mGlu2 receptor expressed in rat Chem-1 cells assessed as cytosolic Ca2+ ion concentration measured after 30 mins by fluorometric analysis
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 275.74, ALogP 2.56, HBA 3, HBD 0, PSA 38.13, QED 0.84
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2cccc(C(F)(F)F)c2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: ASJUJGKPHSFXGN-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 = 19310 nM (pChEMBL 4.710000038146973)
Descriptors: MW 588.91, ALogP 5.76, HBA 8, HBD 4, PSA 141.74, QED 0.22
Compound (SMILES): C[C@@H](CO)NC(=O)CC1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: ZXDMXALGXFJZDU-OPFPJEHXSA-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 416.44, ALogP 4.63, HBA 2, HBD 3, PSA 65.12, QED 0.55
Compound (SMILES): C#CCOc1ccc(-c2cc2=O)cc1
InChIKey: NPMUYJHJORYPSD-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition of recombinant GSTP1 (unknown origin) using GSH substrate
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 184.19, ALogP 1.6, HBA 2, HBD 0, PSA 26.3, QED 0.68
Compound (SMILES): CC(=O)N1CCN(C(=O)c2cn(CC3(O)CCN(C(=O)[C@H](C)CC4CCCCC4)CC3(C)C)c(=O)cc2-c2ccccc2)CC1
InChIKey: UWKWVVXCFBGOEW-IERCKHOLSA-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 618.82, ALogP 4.42, HBA 6, HBD 1, PSA 103.16, QED 0.5
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(C2CC2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: CBEOTIXCDBTRQU-CYBMUJFWSA-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 441.46, ALogP 4.61, HBA 5, HBD 0, PSA 63.91, QED 0.58
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(CSc4ccc5ccc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: IKWHEPPIMFDIGL-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 519.64, ALogP 4.85, HBA 10, HBD 1, PSA 103.57, QED 0.31
Compound (SMILES): CC1=C(C(=O)Nc2nncs2)C2(CCSCC2)N=C(Nc2nc3ccccc3o2)N1
InChIKey: FVKXYOMVLCLIAC-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 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 441.54, ALogP 3.23, HBA 10, HBD 3, PSA 117.33, QED 0.57
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2c(Cl)cccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: RNDQARQPQPAMGV-UZLBHIALSA-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 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 397.86, ALogP 2.4, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): O=C1NCC[C@H]1NC(=O)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ONKQWEKXLJXNFX-FHSNZYRGSA-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 427.43, ALogP 3.75, HBA 2, HBD 3, PSA 73.99, QED 0.59
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C)cc3)nc12
InChIKey: OQINJRWOYUTNAO-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 321.43, ALogP 3.72, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): N/C(=N\C(=N\S(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1)c1ccc(F)cc1
InChIKey: PKZCOQNBWPXDGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]- CP55940 from human CB1R expressed in CHO-K1 cells membrane by Cheng-Prusoff equation analysis
Measurement: Ki = 39.9 nM (pChEMBL 7.400000095367432)
Descriptors: MW 569.06, ALogP 3.62, HBA 4, HBD 1, PSA 112.95, QED 0.37
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2cnc3c(cnn3-c3ccccc3)c2=O)C2(CCCC2)C1
InChIKey: UZVSISPQTBIUIZ-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 517.55, ALogP 3.69, HBA 7, HBD 1, PSA 93.25, QED 0.56
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(C(C)Sc3nncn3C)c2)cc1
InChIKey: ZGTQOMUTRCLCBI-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 30 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 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.46, ALogP 3.93, HBA 6, HBD 1, PSA 69.04, QED 0.67
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN([C@@H](CO)c5ccccc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: JXYJEPOJLPUJQS-WCSIJFPASA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.54, ALogP 2.36, HBA 5, HBD 2, PSA 89.95, QED 0.69