lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1c(O)nn2[C@@H]1O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]1O
InChIKey: WHHFECDVBHGXJN-BHBWVORQSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay relative to control
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 362.32, ALogP -3.05, HBA 12, HBD 5, PSA 208.93, QED 0.37
Compound (SMILES): C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cn2c1-c1ccccc1S(C)(=O)=O
InChIKey: OMGSGYMWIPFOES-LBPRGKRZSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant full length N-terminal polyHis-tagged PI3K p110beta/p85alpha (unknown origin) expressed in baculovirus infected Sf9 cells using PIP2 as substrate in presence of ATP incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 451.49, ALogP 2.96, HBA 9, HBD 2, PSA 139.06, QED 0.47
Compound (SMILES): COc1ccc(-c2cn(Cc3ccc(-c4noc([C@@H]5CCCN5C(=N)N)n4)cc3)nn2)cc1.Cl
InChIKey: HBVPHQOLZSWONR-BDQAORGHSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 444.5, ALogP 3.08, HBA 8, HBD 2, PSA 131.97, QED 0.34
Compound (SMILES): Cc1ncnc(C2CC2)c1-c1ncc2nc(NCc3ccc([S@@](C)(=N)=O)cn3)c(=O)n([C@@H](C)C3CC3)c2n1
InChIKey: BUVDDHNABWVDOK-DOWVISPRSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Antagonist activity at GAL4 DBD-fused human RORgamma LBD expressed in pGL4.3 luc2P/GAL4UAS/hygro and pBIND transfected HEK293 cells assessed as inhibition of RORgamma driven transcriptional activity incubated for 20 to 24 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 531.65, ALogP 3.84, HBA 11, HBD 2, PSA 152.29, QED 0.35
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: BENDNCQXTNSRRI-PMVMPFDFSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 0.57, HBA 6, HBD 7, PSA 189.35, QED 0.17
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(C(F)(F)F)cc1
InChIKey: ORQKDFNKRPPNAB-ZSOIEALJSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR-LBD transfected in human HEK293T cells co-expressing pFR-Luc/pRL incubated for 14 to 16 hrs by hybrid reporter gene assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 366.36, ALogP 4.44, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): CCCCN(c1nc2ccccc2o1)[C@H](C)c1ccc(-c2cccc(Cl)c2-c2nnn[nH]2)cc1
InChIKey: UEAJVENVJDWQAA-QGZVFWFLSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 472.98, ALogP 6.7, HBA 6, HBD 1, PSA 83.73, QED 0.27
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)CC(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC1=O
InChIKey: HXEHKJVZAJBCMB-UBHHIFFGSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 3730.27
Compound (SMILES): Cc1cc(NCc2cccc(-c3ccccc3)c2C)cc(OCc2cncc(C#N)c2)c1CN[C@H](CO)C(=O)O
InChIKey: PXMQDCLZBZOHPA-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 536.63, ALogP 4.96, HBA 7, HBD 4, PSA 127.5, QED 0.2
Compound (SMILES): C#Cc1cnc(Nc2cnc(C#N)cn2)cc1NC[C@@H]1CNCCO1
InChIKey: SPYAJJPHDPVEBQ-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 335.37, ALogP 0.87, HBA 8, HBD 3, PSA 107.78, QED 0.69
Compound (SMILES): N#Cc1ccc(NC(=O)CS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F
InChIKey: ZPEIRZRVFDIBKS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 386.33, ALogP 3.13, HBA 4, HBD 1, PSA 87.03, QED 0.65
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(OC)c3)cc2)[C@H]1NC(C)=O
InChIKey: KCIPEQXLMDETCG-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 510.63, ALogP 4.23, HBA 6, HBD 3, PSA 106.12, QED 0.37
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)NCc2ccc(F)cc2)cc1
InChIKey: QHGZVUGYCNSKEF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using [3H]AEA as substrate incubated for 10 mins by by liquid scintillation spectroscopy
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 313.42, ALogP 4.44, HBA 1, HBD 1, PSA 29.1, QED 0.84
Compound (SMILES): O=C(NCc1ccccc1)c1cnc(-c2ccccn2)nc1
InChIKey: HOMPVKYGXRIGTJ-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of HPGDS (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 7.14 nM (pChEMBL 8.149999618530273)
Descriptors: MW 290.33, ALogP 2.47, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)-c1ccc(F)cc1NC(=O)N2
InChIKey: LFRUTXNNYRSFEI-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 449.49, ALogP 3.74, HBA 7, HBD 3, PSA 94.65, QED 0.56
Compound (SMILES): N#CCNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIKey: GBEBRCDTKPPWHA-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.46, ALogP 2.42, HBA 9, HBD 2, PSA 147.71, QED 0.3
Compound (SMILES): CC(C)(C#Cc1cccc(-c2nn(-c3nc(C(=O)O)cs3)c(CCC3CC3)c2Cc2ccc(S(N)(=O)=O)c(F)c2)c1)C1CC1
InChIKey: IWNUFUXIRNVXPN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 4540 nM (pChEMBL 5.340000152587891)
Descriptors: MW 632.78, ALogP 6.2, HBA 7, HBD 2, PSA 128.17, QED 0.2
Compound (SMILES): COc1cc(-c2cnc3c(-c4cccc(NC(=O)N5CCCC5)c4)snc3c2)ccc1N
InChIKey: JJUIKKILUHSIRW-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 445.55, ALogP 5.24, HBA 6, HBD 2, PSA 93.37, QED 0.42
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(OC(=O)N(C)C)c(OC)c2)ccc1O
InChIKey: BKFTUBTVLWAKPN-RGVLZGJSSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 4 mins by Ellman's method
Measurement: IC50 = 9980 nM (pChEMBL 5)
Descriptors: MW 387.39, ALogP 2.23, HBA 7, HBD 2, PSA 109.69, QED 0.58
Compound (SMILES): O=C(O)Cn1c(=O)oc2c(-c3ccc(CO)cc3)cccc21
InChIKey: DUSRSPNQUHGZNS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 assessed as reduction in NADPH oxidation using D,L-glyceraldehyde and NADPH as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric analysis
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 299.28, ALogP 1.84, HBA 5, HBD 2, PSA 92.67, QED 0.77
Compound (SMILES): COc1ccc(-c2cnn(C)c2)c2nc(NC(=O)c3ccc(Cn4ccnc4)cc3)[nH]c12
InChIKey: HIGGJAGXLGYJEI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Mus musculus
UniProt: Q60613
Assay: Antagonist activity at adenosine 2A receptor in BALB/c mouse T cells assessed as reduction in CGS-21680-induced suppression of IL-2 secretion incubated for 24 hrs by ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 427.47, ALogP 3.47, HBA 7, HBD 2, PSA 102.65, QED 0.43
Compound (SMILES): Cc1ccc(NCc2nc(-c3ccc4c(cnn4C)c3)c(-c3cccc(C)n3)[nH]2)cc1
InChIKey: JEMYLFFKZOOMQU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human p38alpha expressed in Escherichia coli assessed as incoporation of [33]Pi after 60 mins in presence of [gamma-33P]-ATP by microplate scintillation counter method
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 408.51, ALogP 5.25, HBA 5, HBD 2, PSA 71.42, QED 0.42
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2cc(F)ccc2c1C1CC1
InChIKey: FHHKKZXMHOWQSO-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 423.84, ALogP 4.52, HBA 6, HBD 2, PSA 97.62, QED 0.5
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)[C@H](O)[C@H](O)[C@H]1O
InChIKey: JHESBSYBSVWLBK-LABRRDKOSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 471.47, ALogP 2.31, HBA 7, HBD 5, PSA 136.81, QED 0.24
Compound (SMILES): COc1cc(OC)c(Cl)c(COc2cnc(Nc3c(C)cccc3NC(=O)C3CO3)nc2)c1Cl
InChIKey: ZPFOOLKMDLORHG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of recombinant human His-tagged FGFR4 (781 to 1338 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate incubated for 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 505.36, ALogP 4.77, HBA 8, HBD 2, PSA 107.13, QED 0.4
Compound (SMILES): Oc1cccc(Cc2nnc3sc(Nc4cccc(Cl)c4)nn23)c1
InChIKey: ILZBOVLISUSDGU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) using poly Glu-Tyr as substrate preincubated for 10 mins followed by ATP addition by phosphoenolpyruvate/pyruvate kinase/lactate dehydrogenase coupled radiometric assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 357.83, ALogP 3.88, HBA 7, HBD 2, PSA 75.34, QED 0.58
Compound (SMILES): Nc1nn2cccnc2c1C(=O)Nc1c[nH]nc1-c1cc(Cl)ccc1OC(F)F
InChIKey: XHIOCQXKIGYBIL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 (854 to 1154 residues) expressed in insect cells using Y1-B as substrate incubated for 30 mins by microfluidic mobility shift assay
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 419.78, ALogP 3.21, HBA 7, HBD 3, PSA 123.22, QED 0.46
Compound (SMILES): C=CC(=O)Nc1ccccc1C(=O)Nc1n[nH]c2cc(-c3ccnc(OC)c3)ccc12
InChIKey: LEJBTXVALZBVTH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin)
Measurement: IC50 > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 413.44, ALogP 4.01, HBA 5, HBD 3, PSA 109, QED 0.41
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: RASHITBDVYFQJW-CQPGYAKXSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 3 hrs by HTRF assay
Measurement: IC50 = 6350 nM (pChEMBL 5.199999809265137)
Descriptors: MW 1186.42
Compound (SMILES): Nc1ncc(-c2cccc(C(=O)O)c2)cc1-c1ccc(Cl)cc1
InChIKey: LGCYIFSJNVXNBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of recombinant human GST-tagged MAP4K4 catalytic domain (1 to 328 residues) expressed in baculovirus expression system pre-incubated for 30 mins before Ser/Thr 07 peptide substrate and 10 uM ATP addition and further incubated for 90 mins by Z'-lyte assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 324.77, ALogP 4.35, HBA 3, HBD 2, PSA 76.21, QED 0.75
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(NC(C)(C)CO)n1
InChIKey: IMTVFWPLCAYRGU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant human His-tagged 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 measured after 15 mins by ADP-Glo kinase assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 532.67, ALogP 2.33, HBA 9, HBD 5, PSA 156.78, QED 0.31
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccc(OCc3cn(CCOCCOCCOCCOCCOCCn4cc(COc5ccc(-c6ccc(C(=O)NCCCCN(CCC)C7Cc8ccccc8C7)cc6)cc5)nn4)nn3)cc2)cc1)C1Cc2ccccc2C1
InChIKey: VLBMGXWHOLLSJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human D2R isoform 2 stably expressed in HEK293 cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 1293.67
Compound (SMILES): CN1C[C@@H](c2ccc(Br)cc2)[C@@]2(CSc3ccccc3C2=O)C12C(=O)c1ccccc1C2=O
InChIKey: CIOPBJFJXRNGJY-HFZDXXHNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate preincubated with enzyme for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 28340 nM (pChEMBL 4.550000190734863)
Descriptors: MW 518.43, ALogP 5.27, HBA 5, HBD 0, PSA 54.45, QED 0.41
Compound (SMILES): Cc1cc(C)cc(C(=O)N(Cc2ccc(C(=O)NO)cc2)Cc2nnnn2Cc2ccccc2)c1
InChIKey: VWJAMIITTHBSGF-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-Lys(Ac)-AMC) fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 470.53, ALogP 3.3, HBA 7, HBD 2, PSA 113.24, QED 0.3
Compound (SMILES): COc1ccc(-c2noc(CC(=O)NCCNC(=O)Cc3onc(-c4ccc(OC)cc4)c3-c3ccc(OC)cc3)c2-c2ccc(OC)cc2)cc1
InChIKey: RFIAJKVCYHULHF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as peroxidase activity using arachidonic acid as substrate by colorimetric method
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 702.76, ALogP 6.38, HBA 10, HBD 2, PSA 147.18, QED 0.12
Compound (SMILES): COc1ccccc1C1=NN(C(=O)Cn2c(=O)oc3ccc(Cl)cc32)C(c2ccccc2Cl)C1
InChIKey: VQYZLKQTQKEZPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.35, ALogP 5.29, HBA 6, HBD 0, PSA 77.04, QED 0.38
Compound (SMILES): C[C@@H]1CN(C(=O)N2CCNc3cc(Cl)ccc32)CCN1c1ccccn1
InChIKey: OLMWBKRZIIJUSJ-CQSZACIVSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 371.87, ALogP 3.3, HBA 4, HBD 1, PSA 51.71, QED 0.84
Compound (SMILES): COC[C@]12C[C@H]1[C@@](C)(c1cc(/C=C(\F)c3ccc(C#N)cn3)ccc1F)N=C(N)S2
InChIKey: OBIFLVXHXRJOKM-FQRJWFRCSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of recombinant human BACE2 using fluorescence substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by FRET assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 426.49, ALogP 4.24, HBA 6, HBD 1, PSA 84.29, QED 0.77
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(N)c3)oc12
InChIKey: DKDLORLKLFRFBC-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 378.38, ALogP 3.62, HBA 7, HBD 1, PSA 96.81, QED 0.54
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1C1CCS(=O)(=O)CC1
InChIKey: DCHUONAVEMSXKH-JTHVCAJSSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 428.96, ALogP 3.31, HBA 6, HBD 1, PSA 87.04, QED 0.74
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(O)c3)oc12
InChIKey: SXIACZXXBHCKIF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 61.5 nM (pChEMBL 7.210000038146973)
Descriptors: MW 379.37, ALogP 3.74, HBA 7, HBD 1, PSA 91.02, QED 0.54
Compound (SMILES): C/C=C/C(=O)Nc1cccc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)c1
InChIKey: FFFSHOJGOVGHQK-QHHAFSJGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) by ADP-Glo kinase assay
Measurement: IC50 = 129.3 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.5, ALogP 6.1, HBA 5, HBD 2, PSA 79.8, QED 0.33
Compound (SMILES): CN(Cc1ccccc1)c1nc(N)nc2[nH]nnc12
InChIKey: TZDLSKBJLHUIFS-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 240 mM NaCl and 10 uM H2O2 by aminophenyl fluorescein based assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 255.28, ALogP 0.97, HBA 6, HBD 2, PSA 96.61, QED 0.72
Compound (SMILES): Cn1ncc2c(-c3ccc(OCC45CCC(N)(CC4)CC5)c(F)c3)nc(N)nc21
InChIKey: RFCVWOOXKULKRR-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Antagonist activity at TLR7 in mouse splenocytes assessed as inhibition of ssRNA40-induced IL6 production
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 396.47, ALogP 3.18, HBA 7, HBD 2, PSA 104.87, QED 0.7
Compound (SMILES): CCc1ccc(NC(=O)NCCS(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: TZIKAGOBNORGDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 426.52, ALogP 1.46, HBA 5, HBD 4, PSA 147.46, QED 0.5
Compound (SMILES): N=C(N)NCCCCCCNC(=O)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccccc1)C(=O)O
InChIKey: VTZMVMKHYIBVPC-ROUUACIJSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of alpha5beta1 integrin in human SW480 cells assessed as inhibition of cell adhesion to fibronectin incubated for 60 mins by crystal violet staining based analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 525.63, ALogP -0.25, HBA 6, HBD 7, PSA 206.81, QED 0.1
Compound (SMILES): O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(OCC3CC3)n2)C1
InChIKey: LEFQDIRQGKMOHR-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 415.53, ALogP 3.62, HBA 5, HBD 2, PSA 91.76, QED 0.67
Compound (SMILES): NC(=O)c1cccc(-c2nc(N3CCOCC3)c3ncn(CCCCCCC(=O)NO)c3n2)c1
InChIKey: IERFGLSPELTWBZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 467.53, ALogP 1.88, HBA 9, HBD 3, PSA 148.49, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)OC4CCCCC4)CC3)nc12
InChIKey: PXQXDMUWJOWRNY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 447.49, ALogP 3.98, HBA 8, HBD 0, PSA 92.02, QED 0.55
Compound (SMILES): O=C(CCc1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1)NO
InChIKey: ZAHVCKUODLXWOI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full-length C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in baculovirus infected Sf9 insect cells using RHKK(Ac)AMC as substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 333.77, ALogP 3.42, HBA 3, HBD 4, PSA 90.46, QED 0.5
Compound (SMILES): Nc1cc([C@H](CCN(CCF)C23CCC(c4ccccc4)(CC2)CC3)c2ccccc2)c2nn[nH]c2n1
InChIKey: VNYMUUQLIGPEDY-URCVZGBWSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of recombinant human MPO incubated for 10 mins in presence of 120 mM NaCl by aminophenyl fluorescein based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.65, ALogP 5.77, HBA 5, HBD 2, PSA 83.72, QED 0.31
Compound (SMILES): N#CC[C@]1(n2cc(-c3nc(-c4cn[nH]c4)cn4nccc34)cn2)C[C@H](C#N)C1
InChIKey: HAOJZJBZTKOEDO-HJGJAMNPSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of recombinant human His-tagged TYK2 expressed in baculovirus infected Sf21 cells using 5FAM-KKSRGDYMTMQID as substrate in presence of ATP at Km by microfluidic assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 369.39, ALogP 2.53, HBA 8, HBD 1, PSA 124.27, QED 0.59
Compound (SMILES): C=CC(=O)Nc1cccc(-c2c[nH]c3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)c1
InChIKey: MDNGPBPCFVWBAL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of C-terminal His6-tagged HER2 (703 to 1029 residues) (unknown origin) expressed in Sf9 insect cells using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of XL665-labeled streptavidin by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 513.96, ALogP 6.86, HBA 5, HBD 3, PSA 91.93, QED 0.2
Compound (SMILES): O=c1c2cc(I)ccc2n2c(=S)[nH]nc2n1CCc1ccccc1
InChIKey: BQMIJZVLKIKAQJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 30710 nM (pChEMBL 4.510000228881836)
Descriptors: MW 448.29, ALogP 3.55, HBA 5, HBD 1, PSA 55.09, QED 0.39
Compound (SMILES): CCC[C@@H](CO)Nc1nc(N)nc2cccnc12
InChIKey: OXDCXEIDFKATID-QMMMGPOBSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in human cryopreserved PBMC assessed as inhibition of IL-12p40 production measured after 24 hrs
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 247.3, ALogP 1.18, HBA 6, HBD 3, PSA 96.95, QED 0.73
Compound (SMILES): N[C@@H](c1ccccc1)[C@@H](O)CN(C1CCC1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: ARWOPOLXQPLTLP-OALUTQOASA-N
Target: Signal peptide peptidase-like 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCT8
Assay: Inhibition of human SPPL2a expressed in HEK293 cells cotransfected with Gal4 luciferase reporter plasmid and VP16-TNFalpha(1-76)-NTF incubated for 24 hrs by luciferase reporter gene assay based luminescence assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 429.37, ALogP 3.6, HBA 4, HBD 2, PSA 83.63, QED 0.7
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: NLGGKCSBKPXZNI-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90a (unknown origin)
Measurement: IC50 = 135.6 nM (pChEMBL 6.869999885559082)
Descriptors: MW 441.48, ALogP 2.99, HBA 6, HBD 5, PSA 139.2, QED 0.33
Compound (SMILES): O=C(/C=C/c1ccc(O)c2ccccc12)c1ccco1
InChIKey: XSJNYKSOKXGHIE-CSKARUKUSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 40870 nM (pChEMBL 4.389999866485596)
Descriptors: MW 264.28, ALogP 4.03, HBA 3, HBD 1, PSA 50.44, QED 0.57
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](C[C@@H](O)[C@]3(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: QUAACMKIRHXEPE-AESFTPQLSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at glutathione transferase-tagged human FXR-LBD using biotinylated Src-1 peptide incubated for 30 mins by recruitment coactivator assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 436.63, ALogP 4.08, HBA 4, HBD 4, PSA 97.99, QED 0.52
Compound (SMILES): COc1ccc(F)c(-c2cnc(COc3cccc([C@@H](CC(=O)O)C4CC4)c3)nc2C2=CCCC2(C)C)c1
InChIKey: CCZZWYVXFVNTJG-QHCPKHFHSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 transfected in HEK293 cells assessed as increase in intracellular calcium level incubated for 1 hr by Fluo-8 dye based fluorescence analysis
Measurement: EC50 = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 516.61, ALogP 7.04, HBA 5, HBD 1, PSA 81.54, QED 0.31
Compound (SMILES): C/C(=C\COc1ccccc1Cc1c(C)n[nH]c1-c1ccc(-c2ccco2)cc1)CCC(=O)O
InChIKey: PMYDDALNNRJAMC-XDJHFCHBSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Modulator activity at GAL4-fused human PPARdelta LBD (128 to residue at C-terminus) transfected in African green monkey CV1 cells assessed as receptor transactivation by luciferase reporter gene assay
Measurement: EC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 456.54, ALogP 6.43, HBA 4, HBD 2, PSA 88.35, QED 0.27
Compound (SMILES): CCNC1=CC(=O)c2ncccc2C1=O
InChIKey: VWEKWMGFJIZVNQ-UHFFFAOYSA-N
Target: Cystathionine gamma-lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P32929
Assay: Inhibition of human CSE using L-Cys as the substrate by tandem well based HTS assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.21, ALogP 0.95, HBA 4, HBD 1, PSA 59.06, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)CCNC(=O)Nc2ccc3c(c2)CCC3)cc1
InChIKey: HXWPNVVSLDCVCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 943.3 nM (pChEMBL 6.03000020980835)
Descriptors: MW 438.53, ALogP 1.39, HBA 5, HBD 4, PSA 147.46, QED 0.52
Compound (SMILES): O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIKey: NXSGRMYAOVMFNB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 444.5, ALogP 5.35, HBA 4, HBD 3, PSA 99.35, QED 0.33
Compound (SMILES): CCCCN(Cc1ccc(-c2ccccc2C(=O)O)cc1)C(=O)CCc1ccccc1
InChIKey: JPGVWEAVKAKKRO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 404 nM (pChEMBL 6.389999866485596)
Descriptors: MW 415.53, ALogP 5.81, HBA 2, HBD 1, PSA 57.61, QED 0.45
Compound (SMILES): CC(C)(C)C(=O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccc(F)cc6)cncc5[nH]4)c3n2)c1
InChIKey: JDCFUAOTTJAXJO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 506.55, ALogP 5.75, HBA 6, HBD 3, PSA 125.13, QED 0.28
Compound (SMILES): Br.N=C(N)[Se]Cc1ccc(CN2C(=O)C(=O)c3cccc(Br)c32)cc1
InChIKey: UMHLLKXJIRFELE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 (unknown origin) assessed as NADH formation using propionaldehyde as substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 451.18
Compound (SMILES): Cc1c(Cc2ccc(-n3cccn3)cc2)cc(C(=O)N[C@H]2CCOC[C@@H]2O)c(=O)n1C
InChIKey: VPRNLXJMSMJYHA-SFTDATJTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic M1 receptor stably expressed in CHO cells assessed as increase in Ach-induced intracellular calcium level preincubated for 10 mins followed by addition of Ach at EC20 concentration by Fluo-8AM dye based FLIPR TETRA method
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 422.49, ALogP 1.35, HBA 7, HBD 2, PSA 98.38, QED 0.65
Compound (SMILES): NC(=O)c1ccc(-n2cnc3ccc(-c4ccncc4)c(F)c32)nc1
InChIKey: NZMORJNHULLERW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Binding affinity to DYRK1A (unknown origin)
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 333.33, ALogP 2.72, HBA 5, HBD 1, PSA 86.69, QED 0.62
Compound (SMILES): Cc1ccc2c(c1)c(=O)n(CCC(=O)NC(C)C)c1n[nH]c(=S)n21
InChIKey: OPXAZSSKPXNTRH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.43, ALogP 1.93, HBA 6, HBD 2, PSA 84.19, QED 0.71
Compound (SMILES): CN=[S@@]1(=O)C[C@@](C)(c2cc(NC(=O)c3ncc(C#N)cc3C)ccc2F)N=C(N)N1CC(F)(F)F
InChIKey: IGELCVKXEKUAED-NVXHTHCOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells harboring APP assessed as reduction in amyloidbeta 40 level measured after 18 to 20 hrs by AlphaLISA Assay
Measurement: IC50 = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 511.51, ALogP 3.07, HBA 7, HBD 2, PSA 136.83, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)CCCNC(=N)N)C(C)C)C(=O)O
InChIKey: ULLZVTCNYSGOMX-ORUZXOCWSA-N
Target: Syntenin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00560
Assay: Inhibition of syntenin-PDZ1-2 domain (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 5 mins by fluorescence polarization assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 840.96, ALogP -3.58, HBA 13, HBD 14, PSA 377.58, QED 0.02
Compound (SMILES): CC(C)(C)n1cc2c(n1)C(=O)CC1(CCN(C(=O)c3cc(Cl)nc4ccccc34)CC1)O2
InChIKey: QXNWEKMWRNUHTK-UHFFFAOYSA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human C-terminal His-tagged ACC1 (1 to 2383 residues) expressed in baculovirus infected Sf9 insect cells preincubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-glo luminescence assay
Measurement: IC50 > 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 452.94, ALogP 4.48, HBA 6, HBD 0, PSA 77.32, QED 0.51
Compound (SMILES): COC1=C(OC)C(=O)C(Nc2cccc(Br)c2)=CC1=O
InChIKey: LGOLIDDZNWEXAN-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 338.16, ALogP 2.4, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccncc6)ccnc5[nH]4)c3n2)c1
InChIKey: BUIKQPWVHPFFNQ-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 523.56, ALogP 5.2, HBA 7, HBD 3, PSA 138.02, QED 0.27
Compound (SMILES): C[C@H]1C=C(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CCN1C
InChIKey: NBZOFTWCMCHMEK-ZDUSSCGKSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 337.85, ALogP 5.17, HBA 3, HBD 1, PSA 27.63, QED 0.78
Compound (SMILES): CNc1cc(F)cc2c(O)c(C(=O)Nc3ccc(C(=O)NS(=O)(=O)N(C)C)cc3)c(=O)[nH]c12
InChIKey: LKBSRDKXQBJKNA-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 2.66 nM (pChEMBL 8.569999694824219)
Descriptors: MW 477.47, ALogP 1.2, HBA 7, HBD 5, PSA 160.7, QED 0.36
Compound (SMILES): CNC(=O)CN(Cc1ccccc1OC(F)F)C(=O)c1c[nH]c(C(=O)N2CC3CCCCC3C2)n1
InChIKey: NIHPWKGBIKTWGP-UHFFFAOYSA-N
Target: TAK1/TAB1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15750
Assay: Inhibition of recombinant human full-length His-tagged TAK1-TAB1 fusion protein (437 to 504 residues) expressed in baculovirus expression system using fluorescein-MAP2K1 as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins in presence of ATP by lanthascreen TR-FRET assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 489.52, ALogP 2.66, HBA 5, HBD 2, PSA 107.63, QED 0.59
Compound (SMILES): COc1ccc(-c2nnc(-c3ccc(C)c(S(N)(=O)=O)c3)o2)c(OC)c1
InChIKey: PNADDTDDDSRCHO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.41, ALogP 2.38, HBA 7, HBD 1, PSA 117.54, QED 0.73
Compound (SMILES): C/C=C/C(=O)Nc1cccc(-c2cc(Nc3cnn(C)c3)ncn2)c1
InChIKey: JJRFJUFJOWCJMW-HWKANZROSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 567 nM (pChEMBL 6.25)
Descriptors: MW 334.38, ALogP 3.14, HBA 6, HBD 2, PSA 84.73, QED 0.7
Compound (SMILES): O=C(Nc1ccsc1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: QOBUTKZRNZNMKB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Orthosteric inverse agonist activity at recombinant human N-terminal His6-tagged RORgammat ligand binding domain (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as reduction in coactivator, N-terminal biotinylated SRC-1 box2 peptide recruitment incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 282.71, ALogP 3.56, HBA 4, HBD 1, PSA 72.24, QED 0.69
Compound (SMILES): N#Cc1cccc(OCC(N)CCNS(=O)(=O)c2ccc(Cl)cc2Cl)c1
InChIKey: BTEYBGJXNVHHDS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 414.31, ALogP 2.94, HBA 5, HBD 2, PSA 105.21, QED 0.69
Compound (SMILES): CC[C@@H]1c2nncn2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(C(F)(F)F)c1
InChIKey: IFPOCFWAOVVNBY-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 7504 nM (pChEMBL 5.119999885559082)
Descriptors: MW 621.67, ALogP 5.12, HBA 10, HBD 2, PSA 113.33, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCc3ccc4[nH]ncc4c3)n2)cc1
InChIKey: BIKVZOVWZAGDET-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using histone as substrate incubated for 1 hr by MTase-glo based luminescence assay
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 431.5, ALogP 3.02, HBA 6, HBD 3, PSA 117.59, QED 0.43
Compound (SMILES): NCCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: ZPTHNDIZFBPILS-KEOOTSPTSA-N
Target: Heat shock protein HSP 90-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P08238
Assay: Inhibition of C-terminal HSP90beta (527 to 724 residues) (unknown origin) interaction with CYP40 measured after 30 mins by AlphaLISA assay
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 639.71, ALogP -2.39, HBA 9, HBD 9, PSA 255.07, QED 0.12
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCC3CCC3)cc2)[C@H]1NC(C)=O
InChIKey: AAVDVRKAVZICFH-ISJGIBHGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 458.6, ALogP 3.82, HBA 5, HBD 3, PSA 96.89, QED 0.44
Compound (SMILES): Cc1cc(Cl)cc(N2C=Nc3cc(C)c(-c4cccc(-c5nnn[nH]5)c4)cc3C2C(=O)N(C)C[C@@H]2CCCN2)c1
InChIKey: QJEKXVHFBLCBFD-UHFKCPIBSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP accumulation
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 555.09, ALogP 5.24, HBA 7, HBD 2, PSA 102.4, QED 0.34
Compound (SMILES): O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(F)cc1F
InChIKey: URCGWSTZPKYWPL-UHFFFAOYSA-N
Target: Solute carrier family 2, facilitated glucose transporter member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRM0
Assay: Inhibition of GLUT9 (unknown origin)
Measurement: IC50 = 32200 nM (pChEMBL 4.489999771118164)
Descriptors: MW 579.45, ALogP 4.94, HBA 7, HBD 1, PSA 93.95, QED 0.31
Compound (SMILES): COC(=O)[C@@H](Cc1ccncc1)NC(=O)Nc1c2c(cc3c1CCC3)CCC2
InChIKey: MZTJVRQNYZSTAD-LJQANCHMSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human PBMC cells assessed as inhibition of LPS and ATP-induced IL-1beta production
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 379.46, ALogP 2.96, HBA 4, HBD 2, PSA 80.32, QED 0.78
Compound (SMILES): COc1cc(/C=C/C(=O)Nc2ccc3c(c2)C=CS(=O)(=O)O3)cc(OC)c1OC
InChIKey: GFDYOHXOZOXYQL-QPJJXVBHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 assessed as inhibition constant preincubated with enzyme for 10 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 417.44, ALogP 3.06, HBA 7, HBD 1, PSA 100.16, QED 0.57
Compound (SMILES): N[C@H]1CN[C@H](CCCCCCCCCCCOC2CCOCC2)[C@H]1O
InChIKey: QDMQDDJCBIUKNB-ZCNNSNEGSA-N
Target: Sphingosine kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYA1
Assay: Inhibition of SphK1 (unknown origin) using ATP as substrate preincubated for 40 mins followed by substrate addition and measured after 5 mins by spectrophotometric analysis
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 356.55, ALogP 2.74, HBA 5, HBD 3, PSA 76.74, QED 0.44
Compound (SMILES): Cc1noc(C)c1-c1ccc2nc(-c3cnn(CC(N)=O)c3)nc(N3CCOC[C@@H]3c3ccccc3)c2c1
InChIKey: HSKZTFWZDNMUQO-XMMPIXPASA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 509.57, ALogP 3.83, HBA 9, HBD 1, PSA 125.19, QED 0.37
Compound (SMILES): O=C(/C=C/c1ccc(O)c2ccccc12)c1ccc(O)cc1O
InChIKey: SNAVGSHSMXDKPJ-UXBLZVDNSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human erythrocytes mu-calpain using Pep1 as substrate incubated for 30 mins under shaking condition in presence of CaCl2 by fluorescence assay
Measurement: IC50 = 18830 nM (pChEMBL 4.71999979019165)
Descriptors: MW 306.32, ALogP 3.85, HBA 4, HBD 3, PSA 77.76, QED 0.51
Compound (SMILES): COc1ccc(N2CCN(Cc3cc(=O)oc4cc(OCc5ccccc5[N+](=O)[O-])ccc34)CC2)cc1
InChIKey: FHDADFAHPAARAD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 501.54, ALogP 4.61, HBA 8, HBD 0, PSA 98.29, QED 0.2
Compound (SMILES): O=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(OCCO)c3)nc21)NO
InChIKey: KCZRMEPZYCDOQR-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human HeLa nuclear extract using Boc-Lys(Ac)-AMC as substrate measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 502.55, ALogP 2.3, HBA 10, HBD 3, PSA 134.86, QED 0.19
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@@H](CCC(=O)O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: IKXIQVMSQGSVLL-UMYBCCRSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 446.5, ALogP 1.11, HBA 7, HBD 4, PSA 128.56, QED 0.49