lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCS(=O)(=O)N1CCCOc2ccc(F)cc2CN(C)c2ccn3ncc(c3n2)C1
InChIKey: SZHFCICEXVGGRF-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin)
Measurement: IC50 = 438.4 nM (pChEMBL 6.360000133514404)
Descriptors: MW 433.51, ALogP 2.44, HBA 7, HBD 0, PSA 80.04, QED 0.62
Compound (SMILES): C[C@@H](c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3(Cc4nncn4C)COC3)c1)C2=O)N1CC2CC2C1
InChIKey: LJNJOUNBRKXHOI-KKXNLOMOSA-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): CCc1cc(Cl)c(OC)c(C(=O)NCC2CCCN2CCCCNCCC(C(=O)N(C)C)(c2ccccc2)c2ccccc2)c1O
InChIKey: ASFIQZWALJTDCY-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 = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 649.28, ALogP 5.65, HBA 6, HBD 3, PSA 94.14, QED 0.17
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)[C@H](C)CO)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)c1
InChIKey: NXUICGRAXWPYPH-NHCUHLMSSA-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 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 557.72, ALogP 3.37, HBA 8, HBD 3, PSA 124.1, QED 0.45
Compound (SMILES): NC(=O)c1cc(-c2ccc(NS(=O)(=O)c3cccc(Cl)c3Cl)cc2)nc2[nH]ncc12
InChIKey: PHPDNJNNNAMOOM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 462.32, ALogP 3.83, HBA 5, HBD 3, PSA 130.83, QED 0.41
Compound (SMILES): CCOc1ccc(S(=O)(=O)n2nc(OC(=O)c3ccc(-c4ccccc4)cc3)cc2N)cc1
InChIKey: VHEJYZYHDWSAAG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Binding affinity to DENV NS2B-NS3 protease assessed as inhibition constant using benzoyl-Nle-Lys-Arg-Arg-AMC as substrate incubated for 60 min by measuring fluorescence intensity
Measurement: Ki = 664.9 nM (pChEMBL 6.179999828338623)
Descriptors: MW 463.52, ALogP 3.99, HBA 8, HBD 1, PSA 113.51, QED 0.41
Compound (SMILES): CN(C)C(=O)C1CC(=O)C2=C(C1)NC(Nc1nc3ccccc3o1)=NC2c1ccccc1Cl
InChIKey: QIPCZHPMHSFPEJ-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 463.93, ALogP 3.92, HBA 7, HBD 2, PSA 99.83, QED 0.61
Compound (SMILES): CC(CO)N(C)C(=O)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: KIIYOTJFGFFAPO-QCMUWMSMSA-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 445.49, ALogP 4.77, HBA 2, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(C#N)c2)NC(=O)c2cccc(OCC(=O)O)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: OKXNSPRORYUFAP-ZXRKZBAXSA-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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 682.65, ALogP 3.5, HBA 8, HBD 4, PSA 183.92, QED 0.19
Compound (SMILES): CN1CCC([C@@H](O)c2ccc3cnc(Nc4ccc(-n5ccc(CO)n5)cc4F)cc3n2)CC1
InChIKey: PUZNGRPTWFBCMK-RUZDIDTESA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 462.53, ALogP 3.57, HBA 8, HBD 3, PSA 99.33, QED 0.4
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](C#N)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIKey: SEOLXQHWWAZPIW-PHDGFQFKSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 608.78, ALogP 4.9, HBA 7, HBD 1, PSA 102.74, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc([S@](=N)(=O)C4CC4)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: YEARGJMCIAVOSL-LRFXEURWSA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 509.68, ALogP 4.51, HBA 7, HBD 2, PSA 98.62, QED 0.59
Compound (SMILES): CCCCC#Cc1ccc(NCCO)c(C(N)=O)c1
InChIKey: GKGGBKQMSJMIEI-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 6839 nM (pChEMBL 5.170000076293945)
Descriptors: MW 260.34, ALogP 1.73, HBA 3, HBD 3, PSA 75.35, QED 0.54
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](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)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: GSCHTBGIWQJRQO-KXPJEIABSA-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1358.59
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccc2F)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: HGVGFBFYQNSXOA-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 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 519.92, ALogP 5.34, HBA 7, HBD 4, PSA 128.85, QED 0.28
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cc2n(c1)C(=O)N(Cc1ccc(F)c(F)c1)C2
InChIKey: PDBIEEUIFZLQEK-UHFFFAOYSA-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 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.44, ALogP 3.99, HBA 7, HBD 1, PSA 80.87, QED 0.51
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(C3(O)COC3)cc2N2CCC3(CC2)CC3)c1
InChIKey: UXMPDKSBKIXPLR-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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 513.66, ALogP 3.61, HBA 6, HBD 3, PSA 107.97, QED 0.54
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCc6ccncc6C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: LKWRLTUVGVBDOC-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 574.61, ALogP 4.46, HBA 7, HBD 0, PSA 76.38, QED 0.34
Compound (SMILES): CCN(C)C(=O)C1CCN(c2cncnc2-c2ccccc2)CC1
InChIKey: ZAWNRWWYQBQHTI-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 324.43, ALogP 2.84, HBA 4, HBD 0, PSA 49.33, QED 0.87
Compound (SMILES): O=C(N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)C1(c2ccccc2)CC1
InChIKey: PVRBEJXERQKGKP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 452.53, ALogP 2.33, HBA 5, HBD 0, PSA 76.15, QED 0.67
Compound (SMILES): COc1c2c(cc3c1[C@H](c1ccccc1)[C@H]1C(=O)N4C[C@H](Cc5ccccc5)NC[C@@H]4[C@@H]31)OCO2
InChIKey: ZTZYEKPSSYGCJU-MVZYNSITSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 468.55, ALogP 3.69, HBA 5, HBD 1, PSA 60.03, QED 0.63
Compound (SMILES): COc1ccccc1-c1ccc(N2CC(N3CCN(c4ncccn4)CC3)CC2=O)cc1
InChIKey: UTHKPHZKJNZUSD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Mus musculus
UniProt: O35678
Assay: Inhibition of mouse MAGL using 2-AG as substrate incubated for 30 mins
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 429.52, ALogP 3.08, HBA 6, HBD 0, PSA 61.8, QED 0.62
Compound (SMILES): NCc1n[nH]c(=O)c2ccc(-c3cncs3)cc12
InChIKey: HHBGJBRWZTUAPA-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of human PRMT5 co-complexed with MEP50 in absence of MTA using biotin labelled histone H4 peptide (1 to15) as substrate assessed as inhibition of tritiated methyl group transfer from SAM to histone H4 preincubated for 20 mins followed by SAM addition and measured after 20 mins by scintillation counting analysis
Measurement: IC50 = 57800 nM (pChEMBL 4.239999771118164)
Descriptors: MW 258.31, ALogP 1.51, HBA 5, HBD 2, PSA 84.66, QED 0.73
Compound (SMILES): CC(C)(C)c1sc2ncnc(Oc3ccccc3F)c2c1-c1ccc(F)cc1
InChIKey: YQLYVZKPITYSFK-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.46, ALogP 6.73, HBA 4, HBD 0, PSA 35.01, QED 0.39
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](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: INKAZYHMWYNVRU-FVWJZLPFSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 1575.97
Compound (SMILES): O=C(CCc1c(-c2ccccc2)[nH]c2cccc(F)c12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: ALXURLGJJHPQLW-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 381.41, ALogP 1.88, HBA 3, HBD 4, PSA 94.22, QED 0.54
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3ccccn3)nn2)[C@H]1O
InChIKey: UTNLKTZPLZYDCW-ONICRPCBSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 635.63, ALogP 1.38, HBA 14, HBD 3, PSA 162.69, QED 0.24
Compound (SMILES): O=C(O)Cc1csc2c(Cl)c(O[C@@H]3COc4ncccc43)cc(Cl)c12
InChIKey: JFLKSMDGMHNGQC-GFCCVEGCSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of His-tagged human GOAT expressed in baculovirus expression system using biotinylated ghrelin peptide as substrate incubated 80 mins and measured after 40 mins by TR-FRET assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 396.25, ALogP 4.74, HBA 5, HBD 1, PSA 68.65, QED 0.69
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)C2)n1
InChIKey: HRLPECNZLDJFAD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 550.63, ALogP 3, HBA 8, HBD 3, PSA 127.76, QED 0.46
Compound (SMILES): CN(CC1CC(F)C1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: JOOSHCMBKJXOBQ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 482.6, ALogP 3.71, HBA 5, HBD 1, PSA 78.67, QED 0.7
Compound (SMILES): CCc1ccc(NS(=O)(=O)c2ccc3c(c2)C(=O)CC(C2CCOCC2)O3)cc1
InChIKey: UIKJTYNPJBEQJS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY from APC-labelled RORgammat LBD (unknown origin) incubated for 1 hrs by binding assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 415.51, ALogP 3.81, HBA 5, HBD 1, PSA 81.7, QED 0.8
Compound (SMILES): CC(C(=O)O)c1nn(Cc2cn3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: SYONIANMTRUMEL-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 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 452.9, ALogP 3.72, HBA 7, HBD 1, PSA 98.72, QED 0.46
Compound (SMILES): Cc1cc(Nc2cc(F)ccc2Cl)nc(-n2nc(C)cc2C)n1
InChIKey: RJKGYBOMYOKJJV-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 331.78, ALogP 4.12, HBA 5, HBD 1, PSA 55.63, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)NC(=O)NC/C=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIKey: OOZSWSPIBZKSHO-OQLLNIDSSA-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 569.9, ALogP 5.31, HBA 6, HBD 2, PSA 102.32, QED 0.4
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](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: RLATYRCRPHGNBF-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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1478.75
Compound (SMILES): C[C@@H](Sc1nncn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: QMGVZGLYUYXZAW-GFCCVEGCSA-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 418.44, ALogP 4.85, HBA 5, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): C=CCOc1ccc(C[C@H](NC(C)=O)C(=O)N[C@@H](Cc2ccc(OCC=C)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)cc1
InChIKey: PBWGBIRZJQJNIK-ZBLUHYOBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from mu opioid receptor (unknown origin) expressed in CHO cells incubated for 90 mins in presence of peptidase inhibitors
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 1647.01
Compound (SMILES): COc1ccc(-c2oc3cc(OC)cc(OC)c3c(=O)c2OCCCCCCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)cc1
InChIKey: OOQXHOZXTKXXQZ-DZRFEFHFSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) preincubated for 5 mins followed by addition of pNPG substrate and measured after 30 mins by spectrophotometric method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 601.69, ALogP 2.96, HBA 11, HBD 4, PSA 151.29, QED 0.19
Compound (SMILES): CN(C)C(=O)[C@H]1CSCc2ccccc2C(=O)OC[C@@H](NC(=O)[C@@H]2CCCN2C(=O)c2sccc2NS(C)(=O)=O)C(=O)N1
InChIKey: OLJUJSIQYXSBJH-NJYVYQBISA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to Keap1 (unknown origin) at R415 assessed as dissociation constant by surface plasmon resonance based inhibition-in-solution assay
Measurement: Kd = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 651.79, ALogP 0.89, HBA 10, HBD 3, PSA 171.29, QED 0.38
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(-c4ccc(Cl)cc4)c3n2)cn1)NO
InChIKey: QSSQMXDNNSWKPH-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 = 48.2 nM (pChEMBL 7.320000171661377)
Descriptors: MW 453.93, ALogP 4.47, HBA 8, HBD 3, PSA 109.89, QED 0.19
Compound (SMILES): O=C(Cc1ncc[nH]1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: NHRHCPPWGBUABG-OIUZVZFJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Antagonist activity at mouse mu opioid receptor expressed in CHO cell membrane assessed as reduction in DAMGO-induced [3S]-GTPgammaS binding incubated for 1.5 hrs by liquid scintillation counting method
Measurement: EC50 = 2.07 nM (pChEMBL 8.680000305175781)
Descriptors: MW 450.54, ALogP 1.41, HBA 6, HBD 4, PSA 110.71, QED 0.55
Compound (SMILES): COC12CC(CNCc3cc4ccc(CNC(=O)c5cc(=O)n6ccccc6n5)cc4[nH]3)(C1)C2
InChIKey: WEVJEDZAXXMEIM-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 457.53, ALogP 2.76, HBA 6, HBD 3, PSA 100.52, QED 0.38
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C(C)(C)C1
InChIKey: QOOKMHTXFVMKRS-IHKRANBOSA-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 465.64, ALogP 4.51, HBA 5, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): C[C@H](N)C(=O)Oc1cc([N+](=O)[O-])ccc1-c1cc(=O)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12.O=C(O)C(F)(F)F
InChIKey: PYUYDSJQAUFNHN-NTISSMGPSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 543.97, ALogP 4.76, HBA 8, HBD 2, PSA 145.62, QED 0.13
Compound (SMILES): Cc1ccc(-c2nc3c(-c4ccc(=O)n(C)c4)cnc(N)n3n2)o1
InChIKey: KLJDXFGQVZGHIH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H] DPCPX from human recombinant A1 adenosine receptor expressed in CHO cells incubated for 60 mins by radioligand binding competition assay
Measurement: Ki = 88.4 nM (pChEMBL 7.050000190734863)
Descriptors: MW 322.33, ALogP 1.64, HBA 8, HBD 1, PSA 104.24, QED 0.6
Compound (SMILES): Cc1cc(Cn2ncn(-c3ccc(OC(F)(F)F)cc3)c2=O)ccc1OC(C)(C)C(=O)O
InChIKey: HNJLCDLVIADBFX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 341 nM (pChEMBL 6.46999979019165)
Descriptors: MW 451.4, ALogP 3.53, HBA 7, HBD 1, PSA 95.58, QED 0.59
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2nc3c(C4CC4)cccc3[nH]2)c1
InChIKey: RPVJWARGZHJROI-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 400.49, ALogP 4.17, HBA 5, HBD 2, PSA 88.49, QED 0.51
Compound (SMILES): C=CC(=O)N1CCC2(CC1)CNC(=O)c1cc(-c3nc(Nc4ccccc4OC)ncc3Cl)[nH]c12
InChIKey: FWFZHVUNVPMLSR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) preincubated for 60 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by IMAP-FP assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 492.97, ALogP 3.67, HBA 6, HBD 3, PSA 112.24, QED 0.47
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NCCNC)c2nc(N)ncc2c1
InChIKey: XYMDXRUKEZEIRT-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.42, ALogP 2.92, HBA 6, HBD 4, PSA 96.09, QED 0.51
Compound (SMILES): C[C@H](Cc1nncn1C)c1cc(-c2cncs2)nc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: OJVCBWYMJFTVHB-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 484.51, ALogP 4.86, HBA 7, HBD 0, PSA 76.8, QED 0.4
Compound (SMILES): C[C@@]1(c2ccccc2)CNCCN1C(=O)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: PVMMGYCTRFCPMW-XDFJSJKPSA-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 541.7, ALogP 3.85, HBA 6, HBD 2, PSA 90.7, QED 0.52
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc5c(C(N)=O)cccc5[nH]4)cc3OC)nc2N1C1CCCC1
InChIKey: HOJUGDRCVJUBPN-OAQYLSRUSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 540.63, ALogP 4.38, HBA 8, HBD 3, PSA 142.36, QED 0.31
Compound (SMILES): C[C@@H](Cn1c(=O)[nH]/c(=N\c2ccc(Oc3ccc(F)cn3)cc2)n(Cc2ccc(Cl)cc2)c1=O)C(=O)O
InChIKey: IHWYORWPHOWADL-HNNXBMFYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at P2X3 receptor (unknown origin)
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 525.92, ALogP 3.32, HBA 8, HBD 2, PSA 131.57, QED 0.36
Compound (SMILES): CCc1cc(NCCOC)c2ncc(OCc3cncc(-n4cc([C@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: JRXFKBRRASZNPA-RUZDIDTESA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 540.63, ALogP 4.39, HBA 11, HBD 2, PSA 135.12, QED 0.25
Compound (SMILES): CCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(=O)c1ccc(S(N)(=O)=O)cc1
InChIKey: UTTZMTALGLMYHD-UTGUJQJDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 using 4-nitrophenylacetate as substrate
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 404.44, ALogP -1.7, HBA 8, HBD 5, PSA 168.41, QED 0.36
Compound (SMILES): CC(O)CN(C)C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: CTWSREFODLZWFD-YDRRXPLNSA-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 4.59, HBA 2, HBD 2, PSA 56.33, QED 0.64
Compound (SMILES): CCCCCCCCCCc1ccc(C(=O)Nc2ccc(C)cc2C(=O)O)cc1
InChIKey: KOSFVUBMFCHWJW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Binding affinity to full length PLK1 (367 to 603 residues) (unknown origin) using MAGPMQS[pT]PLNGAKK tracer peptide as substrate by fluorescence polarization binding assay
Measurement: IC50 = 23800 nM (pChEMBL 4.619999885559082)
Descriptors: MW 395.54, ALogP 6.63, HBA 2, HBD 2, PSA 66.4, QED 0.4
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CCCC3)CC2)c1
InChIKey: CORGLNGDHYGCON-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 558.75, ALogP 4.15, HBA 8, HBD 4, PSA 136.55, QED 0.38
Compound (SMILES): CCOc1ccc(C#CCNc2ccnc(C(F)(F)F)c2)cc1F
InChIKey: OWINBGSVYGDGGV-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inverse agonist activity at PqsR in Pseudomonas aeruginosa assessed as reduction in pyocyanin production
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 338.3, ALogP 4.1, HBA 3, HBD 1, PSA 34.15, QED 0.67
Compound (SMILES): CC(C)(Oc1c(Cl)cc(Cn2ncn(-c3ccc(C(F)(F)F)cc3)c2=O)cc1Cl)C(=O)O
InChIKey: NOIQPNPAAAKLFH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 490.26, ALogP 4.65, HBA 6, HBD 1, PSA 86.35, QED 0.54
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)c1
InChIKey: MZGYQJDGUVDYIK-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 574.77, ALogP 4.69, HBA 6, HBD 3, PSA 124.68, QED 0.42
Compound (SMILES): CCNc1nc(-c2ccccc2)c(C#N)c(-c2ccc3c(c2)OCO3)n1
InChIKey: WQYYGXOMSXSAHD-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 344.37, ALogP 3.84, HBA 6, HBD 1, PSA 80.06, QED 0.77
Compound (SMILES): CN(CCO)c1ncnc2[nH]cc(-c3cccc(Cl)c3)c12
InChIKey: FZIPVCYYDYBQOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of recombinant N-terminal His6-tagged human STK4 (43 to 431 residues) expressed in Escherichia coli using myelin basic protein as substrate in presence of ATP by ADP-Glo luminescence kinase assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 302.76, ALogP 2.71, HBA 4, HBD 2, PSA 65.04, QED 0.78
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc(-c2cccnc2)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: OWFYSQZTVWTQKY-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 = 15620 nM (pChEMBL 4.809999942779541)
Descriptors: MW 449.43, ALogP 4.98, HBA 3, HBD 2, PSA 74.85, QED 0.45
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(N4CCN(C(=O)C5CCN(c6ccc(NC(=O)c7cnc(Oc8ccccc8)nc7)cc6)CC5)CC4)c3C2=O)C(=O)N1
InChIKey: KQNXUQJGOJWQGL-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of H-PGDS (unknown origin) using fluorescent probe by competition binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 742.79, ALogP 3.49, HBA 11, HBD 2, PSA 174.45, QED 0.25
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(N[C@@H](C)CO)c2nc(NCCCN(C)C)ncc2c1
InChIKey: WAUZCJHXYOESCD-HNNXBMFYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of 6His tagged AURORA B (1 to 344 residue) (unknown origin) using 5FAM-GRTGRRNSI-NH2 as substrate preincubated for 30 mins followed by substrate addition and further incubated for 60 mins in presence of ATP by fluorescence polarization assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 441.55, ALogP 3.86, HBA 7, HBD 4, PSA 93.54, QED 0.36
Compound (SMILES): Cn1cnnc1C(F)(F)[C@](C)(F)c1cccc(N2Cc3c(cc(C(=O)N4CC[C@H](O)C4)cc3C(F)(F)F)C2=O)c1
InChIKey: QCPUBIJUPXLUAD-BXKMTCNYSA-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 567.49, ALogP 4.18, HBA 6, HBD 1, PSA 91.56, QED 0.47
Compound (SMILES): NCCC(O)c1cccc(OCC2CCCCC2)c1F
InChIKey: QYRPJWXBDHOLHF-UHFFFAOYSA-N
Target: Retinoid isomerohydrolase (SINGLE PROTEIN), Bos taurus
UniProt: Q28175
Assay: Inhibition of RPE65 in bovine retinal pigment epithelium microsomes assessed as decrease of 11-cis-retinol using trans-retinol measured after 1 hr by normal phase HPLC analysis
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 281.37, ALogP 3.17, HBA 3, HBD 2, PSA 55.48, QED 0.84
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C2(c3cccc(Cl)c3)OCCO2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: GRPXYVFDNUAXAO-SSKFGXFMSA-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 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 614.02, ALogP 3.18, HBA 7, HBD 3, PSA 132.06, QED 0.35
Compound (SMILES): Cc1nc(C)c(NC(=O)Nc2ccccc2S(N)(=O)=O)nc1C
InChIKey: LMNMDYFCZWVRRJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 8102.9 nM (pChEMBL 5.090000152587891)
Descriptors: MW 335.39, ALogP 1.69, HBA 5, HBD 3, PSA 127.07, QED 0.79
Compound (SMILES): CCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)([O-])[O-])O[C@H](CO)[C@@H](OC(=O)CCCCCCCCCCC)[C@@H]1OC(=O)CCCCCCCCCCC.[Na+].[Na+]
InChIKey: FIZILAFFYNWNJL-YOQSVJHZSA-L
Target: Toll-like receptor 4/MD-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y6Y9
Assay: Binding affinity to NTA sensor chip immobilized recombinant human TLR4/MD2 assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 806.07, ALogP 9.88, HBA 9, HBD 4, PSA 177.92, QED 0.03
Compound (SMILES): CC(=O)N[C@H](CCCCNC(=O)CCCc1ccc(I)cc1)C(=O)O
InChIKey: RFYDISBTKJCIEQ-MRXNPFEDSA-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 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 460.31, ALogP 2.49, HBA 3, HBD 3, PSA 95.5, QED 0.35
Compound (SMILES): Nc1cc(F)ccc1NC(=O)c1ccc(CSc2nc(NCc3ccc(F)cc3)c3cccn3n2)cc1
InChIKey: KBMHTBFKIIFEFP-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using p53 (379 to 382 residues) (RHKK(Ac-AMC) as fluorogenic substrate incubated for 1 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.58, ALogP 5.75, HBA 7, HBD 3, PSA 97.34, QED 0.18
Compound (SMILES): CC1OCC1Oc1cc([C@H](C)Cc2nncn2C)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)n1
InChIKey: RGDNHTUOZUGYCK-VFPJAPOESA-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 487.48, ALogP 3.9, HBA 7, HBD 0, PSA 82.37, QED 0.52
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: TXMZNQVSNBLMMB-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 502.92, ALogP 4.6, HBA 8, HBD 4, PSA 141.74, QED 0.31
Compound (SMILES): O=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4c(cc3nc12)OCO4
InChIKey: UUUWKMLMYLFWOR-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 380.4, ALogP 1.4, HBA 7, HBD 1, PSA 85.17, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: RCNSTYWKJGOATL-VOPGEUROSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of human Mcl-1 (179 to 323 residues) expressed in Escherichia coli BL21 using biotinylated-BH3 peptide as substrate measured after 2 hrs by DELFIA displacement assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1383.58
Compound (SMILES): O=C(O)c1cccc(-c2cnc3[nH]ccc3c2)c1
InChIKey: FHDGSERMVAAZLF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) in presence of ATP by ADP-Glo assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 238.25, ALogP 2.93, HBA 2, HBD 2, PSA 65.98, QED 0.72
Compound (SMILES): CC1=C(C(=O)Nc2ccc(CO)cc2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: LFGBVHXCDRABFL-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 17210 nM (pChEMBL 4.760000228881836)
Descriptors: MW 487.95, ALogP 5, HBA 7, HBD 4, PSA 111.78, QED 0.32
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@@H]3C[C@@H]4C[C@H]3C(=O)N4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: CMIJBZNOFVQKMV-DURWQBQJSA-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): CC(=O)C1CCCCN1C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: WYQPZFZGWVFRGU-VHPWLNBFSA-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 454.49, ALogP 5.72, HBA 2, HBD 1, PSA 53.17, QED 0.55
Compound (SMILES): O=C1CC(CNC(=O)C2CC(Cc3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc34)C2)CN1
InChIKey: KHBQPCMGARYEFD-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 455.48, ALogP 4.07, HBA 2, HBD 3, PSA 73.99, QED 0.52
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](COC(C)(C)C)NC(=O)c2ccc(Cl)s2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: XSHLCXGOXMHIOK-YYWHXJBOSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 620.09, ALogP 4.45, HBA 7, HBD 3, PSA 122.83, QED 0.32
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(S)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3CO[P@@](=O)(S)O[C@H]2[C@H]1F
InChIKey: IAOSONHXVQMOMS-WLDRUBBVSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 694.54, ALogP 2.19, HBA 18, HBD 4, PSA 228.76, QED 0.17
Compound (SMILES): CC1=C(S(C)(=O)=O)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: JJEGWKVZURHZNN-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 = 13670 nM (pChEMBL 4.860000133514404)
Descriptors: MW 416.89, ALogP 3.87, HBA 7, HBD 2, PSA 96.59, QED 0.67
Compound (SMILES): Cc1ccc2c(c1)c(=O)[nH]c1c(C(=O)Nc3ccccc3C)sc(=S)n12
InChIKey: LZBLFOZDYSAJHN-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 = 21150 nM (pChEMBL 4.670000076293945)
Descriptors: MW 381.48, ALogP 4.44, HBA 5, HBD 2, PSA 66.37, QED 0.5
Compound (SMILES): CC(C)N1CCN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)CC1=O
InChIKey: GSFZUONLAYOUHC-QAQDUYKDSA-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 469.51, ALogP 4.83, HBA 2, HBD 1, PSA 56.41, QED 0.6
Compound (SMILES): Cc1cc(C)n(-c2cc(Nc3ccc(F)c(Cl)c3)nc(N)n2)n1
InChIKey: ADEJDCHMTWJEJA-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.77, ALogP 3.4, HBA 6, HBD 2, PSA 81.65, QED 0.77
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1NC(=O)c1nc2ccccc2s1
InChIKey: IYGYFGLCGFYZJH-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant DHODH expressed in Escherichia coli BL21 (DE3) using dihydroorotate as substrate and CoQ6 as co-substrate incubated for 10 mins by DCIP based multimode microplate reader analysis
Measurement: IC50 = 8430 nM (pChEMBL 5.070000171661377)
Descriptors: MW 462.62, ALogP 4.69, HBA 5, HBD 1, PSA 65.54, QED 0.6
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CCOC[C@H]1CO
InChIKey: OEPSIIGGXBHHAW-IIDMSEBBSA-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 444.45, ALogP 3.97, HBA 3, HBD 2, PSA 65.56, QED 0.64
Compound (SMILES): CCNC(=N)NC(=O)Nc1c(CC)cc(C(=O)NCc2ccccc2)cc1CC
InChIKey: DABSOWXLJGXEPU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in HEK cells by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 395.51, ALogP 3.41, HBA 3, HBD 5, PSA 106.11, QED 0.37
Compound (SMILES): Cc1nc(NCc2cscn2)c2c(-c3ccnc(N)c3)c[nH]c2n1
InChIKey: YKJOIFHPPKVMJX-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 337.41, ALogP 2.98, HBA 7, HBD 3, PSA 105.4, QED 0.53
Compound (SMILES): COC(=O)N[C@H]1CCC[C@@H]1[C@](CN(C)C)(c1cccc(F)c1)C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIKey: REIRIUGWHFIUEL-BVPJJHLOSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 640.87, ALogP 4.93, HBA 7, HBD 1, PSA 82.19, QED 0.37
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3ccc(S(N)(=O)=O)cc3)c(C#N)c(-c3ccc(C)cc3)n2)cc1
InChIKey: RWZNIWYTABAYRI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 9071 nM (pChEMBL 5.039999961853027)
Descriptors: MW 545.65, ALogP 4.7, HBA 9, HBD 2, PSA 148.06, QED 0.17
Compound (SMILES): CCc1cccc(C(CNC)C(=O)N2CC3=C(C2)CN(S(=O)(=O)c2ccc4c(c2)OCCO4)C3)c1
InChIKey: WVCTYIDDFVGUSE-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 497.62, ALogP 2.17, HBA 6, HBD 1, PSA 88.18, QED 0.59
Compound (SMILES): O=C(Cn1cc([N+](=O)[O-])ccc1=O)NC(=O)NCc1ccco1
InChIKey: TTWBCKFWIKGZPM-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 320.26, ALogP 0.38, HBA 7, HBD 2, PSA 136.48, QED 0.6