lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C1=O
InChIKey: YLMCIBULSZMTLV-XVSJJFNZSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 897.09, ALogP -1.7, HBA 10, HBD 11, PSA 315.01, QED 0.07
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(c2)C(F)(F)C[C@@H]3N2CCN(C)CC2)cc1C#Cc1cnc2cccnn12
InChIKey: BPLVEFPXYUJTQJ-MHZLTWQESA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 peptide as substrate preincubated with compound for 10 mins followed by substrate addition and ATP measured after 60 mins by fluorescence-based microfluidic mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 526.59, ALogP 4.47, HBA 6, HBD 1, PSA 65.77, QED 0.4
Compound (SMILES): O=C1c2nc3cccc(C(F)(F)F)c3n2CCN1CC1CC2CCC1C2
InChIKey: YTGVOXRCRXENCO-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 363.38, ALogP 3.95, HBA 3, HBD 0, PSA 38.13, QED 0.81
Compound (SMILES): CC(C)(Oc1ccc(CCOc2ccc(/N=N\c3ccccc3)cc2Cl)cc1)C(=O)O
InChIKey: TZMXARHZVDPBGK-RQZHXJHFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at Gal4-fused human PPARdelta LBD transfected in HEK293T cells assessed as transcriptional activation incubated for 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 438.91, ALogP 6.62, HBA 5, HBD 1, PSA 80.48, QED 0.38
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCC(O)C3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: RAIXQNGPATWHAV-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 = 294.5 nM (pChEMBL 6.53000020980835)
Descriptors: MW 480.61, ALogP 2.86, HBA 8, HBD 4, PSA 113.85, QED 0.48
Compound (SMILES): OCCNCc1ccc2onc(Nc3cccc(-c4ccccc4)c3Cl)c2c1
InChIKey: JGSRGYZTQVFKKO-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/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 802.6 nM (pChEMBL 6.099999904632568)
Descriptors: MW 393.87, ALogP 4.97, HBA 5, HBD 3, PSA 70.32, QED 0.39
Compound (SMILES): Cn1cc(Nc2nccc(-c3ccc4c(c3)CCCCC4NC(=O)c3nnc(C(C)(C)C)n3C)n2)cn1
InChIKey: DQLBEZLARAKITM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 499.62, ALogP 4.24, HBA 9, HBD 2, PSA 115.44, QED 0.39
Compound (SMILES): O=C(CCCCCn1cc(Nc2ncc3ccn(Cc4cccc(Cl)c4)c3n2)cn1)NO
InChIKey: QCDKNPWUVXBWEY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 453.93, ALogP 4.14, HBA 8, HBD 3, PSA 109.89, QED 0.19
Compound (SMILES): C[C@H](Sc1nncn1C)c1ccnc(NC(=O)c2cc(Cl)cc(C(F)(F)F)n2)c1
InChIKey: BMHIHOZFEHSOAE-VIFPVBQESA-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 442.85, ALogP 4.38, HBA 7, HBD 1, PSA 85.59, QED 0.59
Compound (SMILES): Cc1sc2ncnc(Oc3ccc(C(F)(F)F)cc3)c2c1C
InChIKey: QPBNLVBZVGPLGR-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Positive allosteric modulator activity at human MRGPRX1 transfected in HEK293 cells in presence of BAM8-22 by Fulo4AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.33, ALogP 5.12, HBA 4, HBD 0, PSA 35.01, QED 0.66
Compound (SMILES): Cc1nnn(C2CCNCC2)c1-c1cccc(Oc2cc(C3CCCC3)cc(C3CCCC3)c2)n1
InChIKey: YGERJQIXYLUEPM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 BD1 (unknown origin) by fluorescence anisotropy method
Measurement: IC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 471.65, ALogP 6.68, HBA 6, HBD 1, PSA 64.86, QED 0.43
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2-c2ccc(Cl)cc2)c1
InChIKey: SVOUTKVAGBQDGC-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 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 532.07, ALogP 4.31, HBA 7, HBD 4, PSA 133.31, QED 0.34
Compound (SMILES): Cn1nccc1Nc1nccc(-c2cn3c(n2)CN([C@H](CO)c2cccc(Cl)c2)C3=O)n1
InChIKey: IKGFQPJXTFGLAA-QGZVFWFLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 4197 nM (pChEMBL 5.380000114440918)
Descriptors: MW 450.89, ALogP 2.99, HBA 9, HBD 2, PSA 113.99, QED 0.46
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1ccc(F)cc1F
InChIKey: HMJUEWPAMZQNST-UFWORHAWSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 440.43, ALogP 4.46, HBA 5, HBD 2, PSA 84.5, QED 0.57
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccccc5)C4)ccc3C2=O)C(=O)N1.O=CO
InChIKey: ASEBEMFEOQXDGN-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.48, ALogP 2.44, HBA 4, HBD 1, PSA 69.72, QED 0.8
Compound (SMILES): CCOc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)nc2)c1
InChIKey: HGCZPQWPVDRARD-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 482.57, ALogP 3.15, HBA 8, HBD 2, PSA 136.06, QED 0.47
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)Nc2cccc(C3CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIKey: FEOBWJUOQYCOSY-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 = 180 nM (pChEMBL 6.75)
Descriptors: MW 425.55, ALogP 4, HBA 5, HBD 1, PSA 79.37, QED 0.78
Compound (SMILES): CCCCNc1nc(N)nc2ccc(/C=C/c3ccccc3)nc12
InChIKey: CXFWJBVYKQZTDM-MDZDMXLPSA-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 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 319.41, ALogP 3.99, HBA 5, HBD 2, PSA 76.72, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)CC)C(=O)N2
InChIKey: ZHCABORQNXZEIL-CXLDYBBBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Displacement of [3H]-diprenorphine from mouse KOR expressed in HEK293 cell membranes by radioligand binding assay relative to control
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1904.34
Compound (SMILES): O=C(CCC1CCCC1)N1CCC(O)(Cn2cc(Br)c(-c3ccccc3F)cc2=O)CC1
InChIKey: ZRVHMMPJFYPETJ-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 505.43, ALogP 4.74, HBA 4, HBD 1, PSA 62.54, QED 0.62
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(OC(F)F)cc(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: NGZYMASRJYIVAD-QRWLVFNGSA-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 465.4, ALogP 2.62, HBA 4, HBD 4, PSA 103.45, QED 0.4
Compound (SMILES): CN(C)C(=O)C1CCN(c2cncnc2-c2ccc(F)cc2)CC1
InChIKey: JSUDZDWPRJJVLA-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 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 328.39, ALogP 2.59, HBA 4, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): CCCCNc1nc(N)nc2ccc(CCc3ccccc3)nc12
InChIKey: HQPLOYYKVZIVKF-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 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 321.43, ALogP 3.6, HBA 5, HBD 2, PSA 76.72, QED 0.65
Compound (SMILES): N#Cc1ccc(CCNC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: PTXXFDHGFTYTJP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity at human CB1 receptor expressed in CHO-RD-HGA16 cells overexpressing Galpha16 assessed as inhibition of CP55940-stimulated calcium mobilization incubated for 15 mins FLIPR assay
Measurement: IC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 299.76, ALogP 3.58, HBA 2, HBD 2, PSA 64.92, QED 0.91
Compound (SMILES): CC1=C(C(=O)NCc2ccccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: RCRPVWVJOKCTBS-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 472.94, ALogP 4.58, HBA 7, HBD 3, PSA 104.44, QED 0.39
Compound (SMILES): O=C(O)Cn1nc(CC(=O)Nc2ccc(OC(F)(F)F)c(Cl)c2)c2ccccc2c1=O
InChIKey: QOWIQSZQZHLCTM-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 389 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.78, ALogP 3.21, HBA 6, HBD 2, PSA 110.52, QED 0.59
Compound (SMILES): Nc1nc(-c2ccc(OCCCN3CCCCC3)cc2)c2c(n1)-c1ccc(OCCCN3CCCCC3)cc1C2
InChIKey: WBLFYMQYQYGVGK-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 541.74, ALogP 5.81, HBA 7, HBD 1, PSA 76.74, QED 0.24
Compound (SMILES): Cc1ccsc1CNCC[C@@]1(c2ccc(F)cc2)CCOC2(CCOC2)C1
InChIKey: SGQPFCPXEPWHAP-ZMFCMNQTSA-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 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 389.54, ALogP 4.58, HBA 4, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): CCCCc1ccc(NC(=O)N2CCN(c3ccc(C#N)cn3)CC2)cc1
InChIKey: PGBRPFWDUGOOPS-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 363.47, ALogP 3.65, HBA 4, HBD 1, PSA 72.26, QED 0.88
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: YMCLJESYNLOGEG-SOJQCDDKSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1695.06
Compound (SMILES): CN1c2ccc(F)cc2C(=O)N2CCc3c([nH]c4ccc(OCc5cccc(C(=O)Nc6ccccc6N)c5)cc34)C21
InChIKey: LJKPFFGSLMKIAL-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full-length recombinant human HDAC1 expressed in Baculovirus expression system using Ac-Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and further incubated for 30 mins by fluorescence based microtiter plate reader assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 561.62, ALogP 5.87, HBA 5, HBD 3, PSA 103.69, QED 0.23
Compound (SMILES): O=C(NCc1cccc(F)c1F)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: OGLWZGPQXIXDSV-MUUNZHRXSA-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 508.57, ALogP 4.1, HBA 5, HBD 2, PSA 87.46, QED 0.54
Compound (SMILES): Cn1c(Nc2ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc2)nc2c1c(=O)n(Cc1ccc(Cl)c(Cl)c1)c(=O)n2C
InChIKey: VGQGEPKBLLWTIL-SFHVURJKSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of C-terminal His-tagged human MTHFD2 (36 to 350 residues) expressed in insect cells using tetrahydrofolate as substrate preincubated for 10 min in presence of NAD+ followed by addition of substrate and further incubated for 10 mins
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 603.42, ALogP 2.58, HBA 10, HBD 4, PSA 177.55, QED 0.21
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCN(C(=O)OC(C)(C)C)CC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: DWTQVESIGLNNMO-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 = 592 nM (pChEMBL 6.230000019073486)
Descriptors: MW 579.75, ALogP 4.35, HBA 9, HBD 3, PSA 123.16, QED 0.44
Compound (SMILES): Cc1c(F)cccc1NC(=O)Nc1ccc2c(c1O)S(=O)(=O)CCC2
InChIKey: SBTIRQPCNMRDMN-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 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 364.4, ALogP 3.2, HBA 4, HBD 3, PSA 95.5, QED 0.71
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)CCCC#CC#CCOC[C@@H](C(=O)N[C@@H](CC(C)C)C(N)=O)NC1=O
InChIKey: JXLHQEMXXDYPOW-MEJRXMRQSA-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 614.74, ALogP -0.67, HBA 7, HBD 5, PSA 189.03, QED 0.24
Compound (SMILES): NC(=O)C1CC(c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: UETRCLWLOLEMNN-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 344.34, ALogP 4.23, HBA 1, HBD 2, PSA 58.88, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: OMJIWNBWPNKOJD-DZCXQCEKSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using K4me2 peptide as substrate measured after 10 mins by peroxidase-coupled reaction assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 1030.25
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2ccc(F)cc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: PNQZQMMGXABQOL-XLIONFOSSA-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 399.4, ALogP 2.02, HBA 3, HBD 4, PSA 94.22, QED 0.53
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1cccc(NCC(C)NC(=O)c2ccccc2N(C)C)c1
InChIKey: NLCKGCWJWABOKP-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at human OX1R stably expressed in CHO RD-HGA16 cells assessed as fluorescence changes measured after 30 mins by calcium mobilization assay
Measurement: EC50 = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 629.78, ALogP 5.16, HBA 7, HBD 3, PSA 120.08, QED 0.2
Compound (SMILES): CC1(NS(=O)(=O)c2ccc(C(=O)Nc3cccc(C(C)(C)O)n3)c(N3CCC4(CC3)CC4)c2)COC1
InChIKey: MXEJJAIZMKVMSG-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 514.65, ALogP 3.01, HBA 7, HBD 3, PSA 120.86, QED 0.52
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCCC3)ccn2)c1
InChIKey: RTFURVRMAQFVTG-HNNXBMFYSA-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 436.54, ALogP 3.55, HBA 7, HBD 1, PSA 93.01, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)cc3F)cc1CC2
InChIKey: LDAFLLXVUYIANN-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 454.48, ALogP 6.29, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2ncc(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: HQJRYFSKNWFBFH-HXUWFJFHSA-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 431.54, ALogP 3.46, HBA 5, HBD 1, PSA 75.43, QED 0.65
Compound (SMILES): Clc1ccc(CNCC[C@@H]2CCOC2)c2ncccc12
InChIKey: ZLUJLVMFUJVXQG-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)c3cc(OCCN(C)C)cc(-c4ccc(C(=O)O)cc4)c3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N21
InChIKey: YSWRUCSWHFLYKP-YBHQZPAMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1-PBD in HEK293A cells expressing HA-EGFP-Plk1 using 3,3',5,5'-tetramethylbenzidine substrate solution as substrate by ELISA
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 991.99, ALogP -0.5, HBA 15, HBD 9, PSA 338.1, QED 0.07
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cnc[nH]5)CC4)ccc3C2=O)C(=O)N1
InChIKey: GWQWPUJOLHVPME-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.47, ALogP 1.55, HBA 5, HBD 2, PSA 98.4, QED 0.75
Compound (SMILES): Cc1cc(N2CCC(n3cc(-c4cccc(C(N)=S)c4)c4ccc(CNc5nnc(N)s5)cc43)CC2)n(C)n1.Cl
InChIKey: UXKOVPRAJHSOIW-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 557.75, ALogP 4.87, HBA 10, HBD 3, PSA 115.84, QED 0.24
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNC(=O)c2ccc(C(F)(F)F)cc2)c(Cl)c1
InChIKey: IMSUVNSPAVWNEF-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 406.81, ALogP 3.66, HBA 3, HBD 2, PSA 75.27, QED 0.8
Compound (SMILES): CCOP(=O)(Cn1ccc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(OC(C)C)c2)n1)OCC
InChIKey: QWZJRXIVGFARPX-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 565.59, ALogP 5.34, HBA 10, HBD 1, PSA 135.05, QED 0.27
Compound (SMILES): COc1cc(C)c2[nH]cc(/C=N/NC(=N)NCc3ccc(Cl)cc3)c2c1
InChIKey: ROMPBKFJCUUBFM-BHGWPJFGSA-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 = 3947 nM (pChEMBL 5.400000095367432)
Descriptors: MW 369.86, ALogP 3.79, HBA 3, HBD 4, PSA 85.29, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1cccc(NC2=NCC(F)CN2)c1)C(=O)NC[C@H](NC(=O)c1c(Cl)cc(-c2ccccc2)cc1Cl)C(=O)O
InChIKey: OAAQLWCJRCWASU-GYCJOSAFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Cell Adhesion Assay: Evaluation of cell attachment to extracellular matrix proteins was performed as previously described by Yokosaki et al, J. Biol. Chem., 271: (39): 24144-24150 (1996). Briefly, wells of non-tissue culture-treated polystyrene 96-well flat-bottom microtiter plates (Linbro/Titertek, Flow Laboratories, McLean, Va.) were coated by incubation with 100 μl of each substrate in PBS at 37° C. for 1 hour. 96-well flat-bottomed tissue culture plates were coated with human plasma fibronectin for 1 hour at 37° C. After incubation, wells were washed with PBS, then blocked with 1% bovine serum albumin (BSA) for one hour. Control wells were filled with 1% BSA. SW480 cells were detached using 10 mM EDTA and resuspended in serum-free DMEM. For blocking experiments, cells were incubated with 10 μg/ml of the antibody for 15 minutes at 4° C. before plating. The plates were centrifuged at 10 g for 5 minutes before incubation for 1 hour at 37° C. in humidified 5% CO2. Nonadherent cells were removed by centrifugation (top side down) at 10 g for 5 minutes. Attached cells were stained with 0.5% crystal violet, and the wells were washed with PBS. The relative number of cells in each well was evaluated after solubilization in 40 μl of 2% Triton X-100 by measuring absorbance at 595 nm in a microplate reader. All determinations were carried out in triplicate.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 643.5, ALogP 3.49, HBA 7, HBD 6, PSA 161.02, QED 0.2
Compound (SMILES): C#CCCC(=O)N[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O
InChIKey: MRCCSOCQBOALEE-GOSISDBHSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin assessed as dissociation constant and measured after 5 mins by fluorescence based competition assay
Measurement: Kd = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 498.36, ALogP 2.88, HBA 3, HBD 3, PSA 95.5, QED 0.22
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc2c1COC2
InChIKey: SKGLWIJOZQFNQC-ONEGZZNKSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 reverse transcriptase using biotin-labelled dNTPs as substrate incubated for 2 hrs by ELISA
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 549.6, ALogP 6.55, HBA 7, HBD 1, PSA 83.3, QED 0.33
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3C[C@@H](O)[C@H](F)C3)ccn2)c1
InChIKey: AXCWRXOITSPLLM-LXGCGDOSSA-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 452.49, ALogP 1.96, HBA 7, HBD 2, PSA 113.24, QED 0.59
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: YZFWRYXYQLVQAJ-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 409.44, ALogP 2.49, HBA 7, HBD 3, PSA 108.06, QED 0.61
Compound (SMILES): O=C(CCN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: ZZFHRICRWRKUAY-UHFFFAOYSA-N
Target: Topoisomerase IV (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0C1S7
Assay: Inhibition of Staphylococcus aureus topoisomerase 4 assessed as reduction in decatenation using kDNA as substrate incubated for 30 mins by fluorimetric assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 635.68, ALogP 2.92, HBA 10, HBD 3, PSA 166.83, QED 0.24
Compound (SMILES): CCOc1cncc(-c2cc(F)c(NC(=O)C(C)(C)c3ccnc(NS(=O)(=O)C4CC4)n3)cc2C)n1
InChIKey: PJWVGTQMQOPJCN-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 514.58, ALogP 3.6, HBA 8, HBD 2, PSA 136.06, QED 0.44
Compound (SMILES): Cc1cccc(-c2nnc([C@H]3C[C@H](NC(=O)c4cc(F)cc5nccnc45)C3)n2-c2ccccc2F)n1
InChIKey: UWNKZBUDGFPCIJ-SAABIXHNSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.51, ALogP 4.54, HBA 7, HBD 1, PSA 98.48, QED 0.38
Compound (SMILES): CNCc1cccc(-c2nc(N(C)C)no2)c1O
InChIKey: UOVVWGNHHWMBSN-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.29, ALogP 1.23, HBA 6, HBD 2, PSA 74.42, QED 0.85
Compound (SMILES): COc1ccc(Cn2[se]c3ccccc3c2=O)c(OC)c1
InChIKey: CSRGTYBEJPCJDH-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 348.26
Compound (SMILES): O=C1COCCN1CC1(O)CCN(C(=O)N2CCNC[C@H]2c2ccccc2)CC12CCCC2
InChIKey: MOALONAATLYMTL-BWDMCYIDSA-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 456.59, ALogP 1.61, HBA 5, HBD 2, PSA 85.35, QED 0.72
Compound (SMILES): O=C1NC2(CC2)COc2ncc(F)cc2[C@H]2CCCCN2c2ccn3ncc1c3n2
InChIKey: WUOOWFKJQHKXHK-MRXNPFEDSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TrKA (unknown origin) incubated for 120 mins in presence of 33P-ATP
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 408.44, ALogP 2.65, HBA 7, HBD 1, PSA 84.65, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)n1c(-c2[nH]c3ccccc3c2C(C[N+](=O)[O-])c2ccccc2)cc2ccccc21
InChIKey: VYUJZWNTTYFDMR-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 6.98, HBA 5, HBD 1, PSA 90.16, QED 0.22
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3cccc(C)c3)nc12
InChIKey: CTFLUYWREJUJKW-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 = 1835 nM (pChEMBL 5.739999771118164)
Descriptors: MW 321.43, ALogP 3.72, HBA 5, HBD 2, PSA 76.72, QED 0.68
Compound (SMILES): Cc1ccnn1CCCOc1cc(N2CCOC(c3ccnn3C)C2)ncn1
InChIKey: NZRSEBVRAZFZHZ-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.46, ALogP 1.76, HBA 9, HBD 0, PSA 83.12, QED 0.58
Compound (SMILES): C=CC(=O)Nc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-n1ccc(C(=O)Nc3c(CC)cccc3CC)c1CC2
InChIKey: QMTKZAHTDPRIFJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant human full length N-terminal GST-fused MPS1 (1 to 857 residues) using histone H3 as substrate measured immediately in presence of DTT by TR-FRET assay
Measurement: IC50 = 40.2 nM (pChEMBL 7.400000095367432)
Descriptors: MW 604.76, ALogP 5.36, HBA 8, HBD 3, PSA 107.42, QED 0.22
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc(C5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ADJINURAZZCEQD-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 467.53, ALogP 4.42, HBA 9, HBD 2, PSA 113, QED 0.38
Compound (SMILES): Cn1cnnc1C[C@@](C)(F)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YAOMMBGZAHNZBY-HXUWFJFHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 418.39, ALogP 4.42, HBA 4, HBD 0, PSA 51.02, QED 0.59
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)C(C)(C)C)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: WDWBPBJQULZRBL-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 541.72, ALogP 4.48, HBA 7, HBD 2, PSA 103.87, QED 0.56
Compound (SMILES): O=C1C[C@H](CNCc2ccc(Cl)c3cccnc23)CN1C1CC1
InChIKey: RMLDETFEMQHVSC-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-5-CT from human 5-HT5A receptor at 32 uM incubated for 2 hr by radioligand binding assay
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 329.83, ALogP 2.99, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)C2CCCC2)c1)c1ccc(NCCCO)nc1N1CCC2(CC1)CC2
InChIKey: MOAHQQJHVTYFLM-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 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 512.68, ALogP 4.22, HBA 7, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): CCO[C@@H]1O[C@H](CNC(=O)c2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@H](O)[C@H]1N
InChIKey: ZBWNQSWEGZUHRX-FTQJZPFOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human CA1 using 4-nitrophenylacetate as substrate by esterase assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 389.43, ALogP -2.13, HBA 8, HBD 5, PSA 174.2, QED 0.37
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2
InChIKey: XTBLHVSPOCPTRI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 547.56, ALogP 5.15, HBA 6, HBD 2, PSA 106.62, QED 0.47
Compound (SMILES): Nc1cc(C2=CC3OCCOC3C=C2)cc(N)n1
InChIKey: OLGNFRUMCDPFAG-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 245.28, ALogP 0.98, HBA 5, HBD 2, PSA 83.39, QED 0.77
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4cc(C(C)(C)C)on4)ccc32)c1C
InChIKey: QWAYWQFHTCNYIE-QNGOZBTKSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 546.67, ALogP 4.73, HBA 6, HBD 4, PSA 132.36, QED 0.29
Compound (SMILES): CC(O)(CO)CNC(=O)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ASXNFRZERVFBPN-ONQDNWTHSA-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 448.44, ALogP 3.97, HBA 4, HBD 4, PSA 94.58, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1Cc1ccc(OC)cc1OC
InChIKey: DTPCIHKNYGCNQV-XMMPIXPASA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) incubated for 45 mins in presence of biotinylated-NAD+ by microplate reader analysis
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 622.69, ALogP 4.65, HBA 10, HBD 3, PSA 160.82, QED 0.2
Compound (SMILES): Cc1nc2ccc(-c3nc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)ncc3F)cc2nc1C
InChIKey: QLJQKBOHICMJTN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 530.61, ALogP 5.04, HBA 9, HBD 1, PSA 109.26, QED 0.39
Compound (SMILES): CNS(=O)(=O)c1cc(-c2sc(Nc3cccc(N4C[C@H](O)CC4=O)n3)nc2C)cc2c1C(=O)N([C@@H](C)C1CC1)C2
InChIKey: IUKKLFSDRNELCN-HNAYVOBHSA-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 582.71, ALogP 3.02, HBA 9, HBD 3, PSA 144.83, QED 0.37
Compound (SMILES): C[C@@H]1CCC[C@H](N2CCC(c3c(F)ccc(Cl)c3F)=CC2=O)c2cc(ccn2)-c2nn(C)cc2NC1=O
InChIKey: CHJDHLGNTVLFLF-QRQCRPRQSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Binding affinity to human coagulation factor 11a using L-Pyroglutamyl-L-prolyl-L-arginine p-Nitroaniline as substrate assessed as inhibition constant measured upto 120 mins by spectrophotometric analysis
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 525.99, ALogP 5.53, HBA 5, HBD 1, PSA 80.12, QED 0.45
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccc(Cl)c(Cl)c1
InChIKey: JSNDJYDJTIEUPX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 494.3, ALogP 5.63, HBA 3, HBD 2, PSA 66.89, QED 0.38
Compound (SMILES): O=C(CCCCCCCOc1cccc(-c2nc3ccc(-c4nc5ccccc5[nH]4)cc3[nH]2)c1)NO
InChIKey: GOHSWCLTSSWQDR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using fluorogenic substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 483.57, ALogP 6, HBA 5, HBD 4, PSA 115.92, QED 0.1
Compound (SMILES): CN(C)c1cnc2ccc(-c3ccnc(Nc4ccc(N5CCN(C(=O)OC(C)(C)C)CC5)cn4)n3)cc2n1
InChIKey: LENACEFVVLJJPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 527.63, ALogP 4.35, HBA 10, HBD 1, PSA 112.5, QED 0.4
Compound (SMILES): COc1nc(-c2cccc(-c3ccc4c(c3)OCCO4)c2C)ccc1CNCCN
InChIKey: LLJRFHIXGQMOOS-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/PD-L1 interaction (unknown origin) preincubated with PD-L1 for 15 mins followed by PD-1 addition measured after 90 mins by TR-FRET assay
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 405.5, ALogP 3.55, HBA 6, HBD 2, PSA 78.63, QED 0.59
Compound (SMILES): CN(C)C(=O)COC(=O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3C(=O)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: BIQFOSBPCMXVKY-JJZPZGAKSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Inhibition of sigma 2 receptor (unknown origin) assessed as binding constant
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 586.61, ALogP 6.43, HBA 4, HBD 1, PSA 75.71, QED 0.26
Compound (SMILES): Cc1conc1C[C@@H](C)c1cccc(NC(=O)c2ccnc(C(F)(F)F)n2)c1
InChIKey: MIPDBPLAUQFPGS-LLVKDONJSA-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 390.37, ALogP 4.39, HBA 5, HBD 1, PSA 80.91, QED 0.7
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)CCCC6)CC4)ccc3C2=O)C(=O)N1
InChIKey: XILHMWHPEXIGHT-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 471.6, ALogP 3.71, HBA 4, HBD 1, PSA 69.72, QED 0.69
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5Cc6cccc(Cl)c6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: MOIQWIFGCRPXGG-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 594.04, ALogP 5.67, HBA 6, HBD 0, PSA 63.49, QED 0.29
Compound (SMILES): CNc1cc(N2CC3(CN(c4ccc(CN5CCC(C)(C)CC5)cc4)CC(=O)N3)C2)ncn1
InChIKey: UJYDWVTUEGVWPA-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of recombinant METLL3 (unknown origin) expressed in baculovirus infected Sf9 cells assessed as decrease in N6-methyladenosine level in oligonucleotide substrate by TR-FRET assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 449.6, ALogP 2.34, HBA 7, HBD 2, PSA 76.63, QED 0.73
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(CN2CCOCC2=O)C2(CCCC2)C1
InChIKey: WLNMSUKBWGNAMH-IKJXHCRLSA-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 406.45, ALogP 1.96, HBA 4, HBD 1, PSA 70.08, QED 0.78
Compound (SMILES): Nc1cc(-c2ccc3c(c2)CCO3)cc(N)n1
InChIKey: RVIBIVVELAQXPQ-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 227.27, ALogP 1.85, HBA 4, HBD 2, PSA 74.16, QED 0.78
Compound (SMILES): CN(C)CCC(C(=O)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: PCDNISCTQCOCTC-UHFFFAOYSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 310.44, ALogP 3.01, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(cc(CN4CC[C@](C)(O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: BUXYTNFOUYFZOW-QUGAMOGWSA-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 513.56, ALogP 4.3, HBA 6, HBD 1, PSA 74.49, QED 0.53