lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC1=N[C@@]2(c3cccc(NC(=O)c4cnc(C(F)F)cn4)c3)CCO[C@H]2CS1
InChIKey: RVBIOGZPASVJHS-KBXCAEBGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P56819
Assay: Inhibition of BACE1 in Wistar rat neuronal cell suspension after 1 to 3 days by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.43, ALogP 2.71, HBA 7, HBD 2, PSA 102.49, QED 0.81
Compound (SMILES): Fc1cc2nc(-c3cncnc3)n(C3CC3)c2cc1F
InChIKey: FPDOLABDKBHUAR-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human recombinant CYP11B2 using deoxycorticosterone as substrate incubated for 90 mins by cell-based HPLC analysis
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 272.26, ALogP 3.11, HBA 4, HBD 0, PSA 43.6, QED 0.72
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OC[C@H]2COc3ccc(-c4ccc(C)cc4)cc3O2)cc1
InChIKey: XKHPXMBWYKXSRS-DHLKQENFSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in HEK293 cells assessed as increase in intracellular Ca2+ flux by Fluo-4 dye based assay
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 442.51, ALogP 5.46, HBA 4, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): O=C(NC1CCCc2cccnc21)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: MPVNTBHPNLXZGH-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 2980 nM (pChEMBL 5.53000020980835)
Descriptors: MW 432.55, ALogP 3.55, HBA 6, HBD 3, PSA 95.59, QED 0.39
Compound (SMILES): O=C(CC1CC1)Nc1nc2ccc(Sc3nnc4ccc(-c5ccc(F)cc5)nn34)cc2s1
InChIKey: PYWIIDVJVPEJLN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET L1195V mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.56, ALogP 5.43, HBA 8, HBD 1, PSA 85.07, QED 0.35
Compound (SMILES): CC(C)(C)C(=O)N1N=CCC1c1ccc(Cl)cc1
InChIKey: IXHRJWLDAYBARM-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 264.76, ALogP 3.65, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3(F)CC3)nc3ccc(N(C)CCO)cc23)CC1
InChIKey: BLWXTJQMEBQCIZ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 450.56, ALogP 4.41, HBA 6, HBD 1, PSA 61.72, QED 0.58
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(Cc3cccc(Cl)c3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: YMTHUTDXBSRRRA-YTFSRNRJSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 7150 nM (pChEMBL 5.150000095367432)
Descriptors: MW 489.02, ALogP 2.33, HBA 7, HBD 3, PSA 124.16, QED 0.47
Compound (SMILES): CC(C)(C)CNc1nccc(N2CCN(C(=N)N)CC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: DVONFQOOYIDACY-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 291.4, ALogP 0.95, HBA 5, HBD 3, PSA 94.16, QED 0.57
Compound (SMILES): CCCc1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: YNXRZSCAJYMWMX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 456.5, ALogP 5.02, HBA 5, HBD 2, PSA 97.64, QED 0.39
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2cc(OCCO)ccc21
InChIKey: DJLJALSMTHTQSL-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.47, ALogP 3.71, HBA 5, HBD 2, PSA 67.51, QED 0.51
Compound (SMILES): CCn1c(C(O)(c2ccccc2F)c2ccccc2F)nc2ccc(C(=O)N[C@H]3CCC(=O)N(C)C3)cc21
InChIKey: NBVMCYBWVIZJRD-IBGZPJMESA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 518.56, ALogP 3.97, HBA 5, HBD 2, PSA 87.46, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(-c2nnc(-c3ccccc3)o2)ccc1Cl
InChIKey: VMNCFOZVDOYNGE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cells microsomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate incubated for 20 mins by fluorescence spectrophotometry analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.77, ALogP 2.7, HBA 5, HBD 1, PSA 99.08, QED 0.79
Compound (SMILES): CN(C)C(C)(C)c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIKey: BAELSNZYFKEGDO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 445.57, ALogP 3.99, HBA 8, HBD 1, PSA 86.5, QED 0.5
Compound (SMILES): COc1cc(OC)c(Cl)c(-c2ccc3c(NC(=O)c4ccc(N5CCN(C(C)C)CC5)cc4)n[nH]c3n2)c1Cl
InChIKey: XVGWJVAIUNDQMH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human FGFR1 using poly (Glu,Tyr)4:1 as substrate incubated for 60 mins by ELISA
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 569.49, ALogP 5.73, HBA 7, HBD 2, PSA 95.61, QED 0.29
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3cc(-c4ccccc4NC(C)=O)ccc3s1)CCNC2
InChIKey: ZEXGAZWZIDPXCO-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.72, ALogP 4.86, HBA 8, HBD 4, PSA 104.38, QED 0.21
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@H](CCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: SSGVBXPBNUZRIY-PIJHUBDGSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 1810.23
Compound (SMILES): CCN1Cc2sc(NC(C)=O)c(-c3nc4cnccc4s3)c2C[C@@H]1C
InChIKey: YHUNLAFJULVKMR-JTQLQIEISA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.52, ALogP 4.14, HBA 6, HBD 1, PSA 58.12, QED 0.75
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CCSC)C(=O)O
InChIKey: ATFITIQQSWCPIQ-KUFMOJEASA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 413.67, ALogP 6.35, HBA 3, HBD 2, PSA 66.4, QED 0.18
Compound (SMILES): C(=N/OCc1ccccc1)\c1c(-c2ccc3ccccc3c2)nc2occn12
InChIKey: SVQBGUVLKWLPPT-BUVRLJJBSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 367.41, ALogP 5.3, HBA 5, HBD 0, PSA 52.03, QED 0.31
Compound (SMILES): Cn1cc(NC(=O)c2cn(Cc3ccc(Cl)c(Cl)c3)c(=O)c3ncccc23)cn1
InChIKey: QUTNUPPIZCQZPI-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 428.28, ALogP 3.74, HBA 6, HBD 1, PSA 81.81, QED 0.54
Compound (SMILES): CC(=O)N(C)c1sc2c(c1-c1nc3ccccc3s1)CCNC2
InChIKey: ZOKZPOZVWRNDOU-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.48, ALogP 3.65, HBA 5, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): O=c1cc(-c2ccc([N+](=O)[O-])cc2)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3cccnc3)nn12
InChIKey: CTJWCPJWWQFHKQ-UHFFFAOYSA-N
Target: PH and SEC7 domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: A5PKW4
Assay: Inhibition of N-terminal His-tagged and N-terminal alpha-helix lacking Arf6 (14 to 175 residues) (unknown origin) expressed in Escherichia coli using 20 nM Arf6 in presence of ARNO (50 to 255 residues) incubated for 1 hr by fluorometric high throughput assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 457.88, ALogP 4.9, HBA 6, HBD 1, PSA 106.19, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cccc(Cn2nc(-c3cc(N4CCOCC4)n(C)n3)c3c(N)ncnc32)c1
InChIKey: RLMJPDGZJDDMRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.51, ALogP 1.82, HBA 10, HBD 2, PSA 129.01, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc(CNc2ccc3[nH]nc(-c4ccc(N5CCNCC5)nc4)c3c2)cc1
InChIKey: VCXMAKQBLRCUEN-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human GST-tagged TRKA (436 to 790) expressed in baculovirus expression system using TK-biotin peptide as substrate incubated for 45 min by TR-FRET assay
Measurement: IC50 = 766.2 nM (pChEMBL 6.119999885559082)
Descriptors: MW 477.59, ALogP 3.02, HBA 7, HBD 4, PSA 115.04, QED 0.32
Compound (SMILES): Cc1ccc2[nH]c(CN)cc2c1
InChIKey: GTYLUXIGUGWHBL-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 160.22, ALogP 1.94, HBA 1, HBD 2, PSA 41.81, QED 0.66
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Nc2cc(Cl)nn3c(-c4ccc5[nH]ncc5c4)cnc23)CC1
InChIKey: IFDGNKABCXNEJL-WKILWMFISA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) -dependent cleavage of FAM-labeled stem-loop RNA containing the XBP1 cleavage site preincubated for 30 mins followed by RNA XBP1 substrate addition and measured after 15 mins by FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 423.91, ALogP 3.79, HBA 6, HBD 3, PSA 100, QED 0.46
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(F)cc3Br)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: YYAAAVRQQAIFTJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE preincubated for 6 mins followed by addition of S-butyrylthiocholine iodide by Ellman's method
Measurement: IC50 = 70760 nM (pChEMBL 4.150000095367432)
Descriptors: MW 502.39, ALogP 3.27, HBA 6, HBD 1, PSA 72.28, QED 0.54
Compound (SMILES): O=C(CCNCC1CCC1)Nc1sc2c(c1-c1nc3cnccc3s1)CCNC2
InChIKey: VJIJQKWDRMUSFT-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 427.6, ALogP 3.78, HBA 7, HBD 3, PSA 78.94, QED 0.5
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(C(F)(F)F)cc1C
InChIKey: VKBATIPCCNTGIO-XNFLFYSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 818.8, ALogP 5.34, HBA 10, HBD 5, PSA 230.88, QED 0.04
Compound (SMILES): Cc1c(C(=O)N2CCC3(CCCCN3C(=O)OC(C)(C)C)C2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: WXITUPGMPCESGK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 482.59, ALogP 2.76, HBA 7, HBD 1, PSA 113.42, QED 0.7
Compound (SMILES): c1ccc(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4ccccc4)c23)cc1
InChIKey: CVDLGIFGCJEVOM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 2133 nM (pChEMBL 5.670000076293945)
Descriptors: MW 463.54, ALogP 6, HBA 6, HBD 2, PSA 75.3, QED 0.32
Compound (SMILES): CN(C)C1=N[C@@H]2[C@@H](F)[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: JOKKFZJLPKIPOS-FMDGEEDCSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 250.29, ALogP -0.56, HBA 6, HBD 2, PSA 65.29, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(CNc3ccc(-c4nc5ccccc5[nH]4)cc3F)cc2)cc1Br
InChIKey: WMVLPLMOADXKBC-UHFFFAOYSA-N
Target: Heparanase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y251
Assay: Inhibition of recombinant HPSE GS3 (unknown origin) using fondaparinux as substrate incubated for 3 hrs in absence of light by WST1 based colorimetry
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 545.41, ALogP 7, HBA 4, HBD 3, PSA 79.04, QED 0.21
Compound (SMILES): CN[C@@H]1CCN(C(=O)c2cnn(-c3nc4c(c(=O)[nH]3)CCC4)c2C)C1
InChIKey: XVPPUSWYKYTBRC-LLVKDONJSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 342.4, ALogP 0.19, HBA 6, HBD 2, PSA 95.91, QED 0.83
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCCN(Cc5ccncc5)CC4)cc3n2)cc1Cl
InChIKey: HBDZJPGGHNUFED-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 478, ALogP 4.78, HBA 7, HBD 0, PSA 55.13, QED 0.4
Compound (SMILES): CO[C@@H]1[C@H](N(C)CCOCCOCCOCCNC(=O)CCC2=[N+]3C(=Cc4c(C)cc(C)n4[B-]3(F)F)C=C2)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: OSVUGUHRKMMBSE-INMRTLOZSA-N
Target: Serine/threonine-protein kinase 38-like (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2H1
Assay: Binding affinity to recombinant full-length N-terminal His-FLAG-GST-tagged STK38L (unknown origin) expressed in baculovirus infected Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 915.85
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(C)CCCOC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: TVERVWIJXWJYLV-FMQUCBEESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein (unknown origin) in MDCK-MDR1 assessed as inhibtion of calcein-AM transport incubated for 30 mins by fluorescence assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 627.78, ALogP 7.7, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ccn(CC(=O)Nc3ccc(Br)cc3)c2=O)c1
InChIKey: NHUZEMDNEOMQSY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase assessed as reduction in biotin-dUTP incorporation using poly(A)/oligo(dT)15 as template/primer after 1 hr by ELISA
Measurement: IC50 = 92500 nM (pChEMBL 4.03000020980835)
Descriptors: MW 526.7, ALogP 5.59, HBA 5, HBD 1, PSA 84.12, QED 0.47
Compound (SMILES): Cc1cn(C23CCC(Nc4nc5n(n4)CCCC[C@@H]5c4ccc(F)c(F)c4)(CC2)CC3)cn1
InChIKey: SHMFPLIJEKPQEZ-PNEAOOGRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production level after 24 hrs by Alphalisa assay
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 452.55, ALogP 5.29, HBA 6, HBD 1, PSA 60.56, QED 0.58
Compound (SMILES): Cc1cc(C2CN(C(=O)CC3CCN(C#N)C3)C2)ccn1
InChIKey: ZPKYHZNBILANFJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 284.36, ALogP 1.51, HBA 4, HBD 0, PSA 60.23, QED 0.79
Compound (SMILES): O=[N+]([O-])CC(c1ccccc1)c1c(-c2ccccc2)[nH]c2ccncc12
InChIKey: JMOKLFOWMHQPGJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1R expressed in CHO-K1 cells assessed as increase in CP55940-induced inhibition of forskolin-stimulated cAMP production after 30 mins in presence of CP55940 at EC20 concentration by hit-hunter cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 4.64, HBA 3, HBD 1, PSA 71.82, QED 0.42
Compound (SMILES): [2H][C@]1(c2c(F)ccc(Cl)c2F)CCN([C@H]2C/C=C/CCC(=O)Nc3cc(NC(=O)OC)ccc3-c3nc2[nH]c3Cl)C(=O)O1
InChIKey: AYXFLKXWZHHQPA-VJCXLJATSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of activated human coagulation factor 11 using pyroGlu-Pro-Arg-pNA as substrate incubated for 10 to 120 mins by spectrofluorometric method
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 620.44, ALogP 7.14, HBA 6, HBD 3, PSA 125.65, QED 0.21
Compound (SMILES): CN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5(F)CCNCC5)c4n3)nnc21
InChIKey: HVQKSMUBAKDZPC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 448.51, ALogP 2.67, HBA 9, HBD 2, PSA 92.5, QED 0.49
Compound (SMILES): CC(N)C(=O)NCc1ccc(Oc2ccccc2F)c(F)c1
InChIKey: WPEOYQUVJYOMDY-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 306.31, ALogP 2.72, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): Cc1nc2sc3c(NCc4ccco4)nn(C)c3c2c(C)c1Cl
InChIKey: QSHHLNMXSMWTEI-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 346.84, ALogP 4.66, HBA 6, HBD 1, PSA 55.88, QED 0.59
Compound (SMILES): CN(C(=O)c1ccc(F)cc1C(F)(F)F)C1CCN(c2nnc(-c3ccnn3C)s2)CC1
InChIKey: DRKJSYRXWPMRJD-UHFFFAOYSA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Antagonist activity at Smo receptor in mouse NIH/3T3 cells harboring GRE-Luc assessed as inhibition of SAG-induced Hh signaling pathway preincubated with cells followed by SAG addition measured after 48 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.48, ALogP 3.84, HBA 7, HBD 0, PSA 67.15, QED 0.54
Compound (SMILES): Cl.NCc1ccc(-n2c(-c3cccnc3N)nc3ccc(-c4cn[nH]c4)nc32)cc1
InChIKey: BRSSVYVWYYZLQZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of full length unphosphorylated AKT1 (1 to 480 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 382.43, ALogP 2.91, HBA 7, HBD 3, PSA 124.32, QED 0.44
Compound (SMILES): Cc1cc(C(=O)NC(C)C)ccc1-c1ccc(C[C@H](NC(=O)[C@H]2CC[C@H](CN)CC2)C(=O)Nc2cc(Cl)c3cn[nH]c3c2)cc1
InChIKey: ORMQTCXHSFQLQX-OZVHGCLQSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin preincubated for 15 mins followed by MeOSuc-Ala-Phe-Lys-AMC substrate addition and measured after 30 mins by fluorescence method
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 629.21, ALogP 5.76, HBA 5, HBD 5, PSA 142, QED 0.15
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc(Br)cc1)c1ccccc1F
InChIKey: GVXZEUGUFJCPDX-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 373.2, ALogP 2.21, HBA 3, HBD 2, PSA 75.27, QED 0.81
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)NCP(=O)(O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: RGWOWRVQVVNBOO-TZIWHRDSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 610.6, ALogP 2.84, HBA 8, HBD 6, PSA 207.74, QED 0.04
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)CNC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VMOKMEBXCFOJNZ-BBFLNJGISA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 2715.22
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC[C@@H](N(C)C)C4)cc3)sc2n1
InChIKey: GBRUSVZRCFZFCO-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.59, ALogP 3.3, HBA 6, HBD 2, PSA 74.49, QED 0.64
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H]2[C@@H]3CCCC[C@H]3CC[C@@H]2C)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: GVLRYZOQUIJRPO-APMODGHASA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Inhibition of human full length N-terminal His-tagged/C-terminal FLAG tagged FKBP51 expressed in Escherichia coli BL21 (DE3) cells incubated for 30 mins by competitive fluorescence polarization assay
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 635.8, ALogP 6.62, HBA 7, HBD 1, PSA 111.6, QED 0.26
Compound (SMILES): C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](OCCc3ccc(O)cc3)O[C@H](CO)[C@H]2OC(=O)/C=C/c2ccc(O)c(O)c2)[C@H](O)[C@H](O[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@H]1O
InChIKey: WQVJDAHWKMESAS-MOSLXDOWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX2 using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 2 mins by ELISA
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 740.71, ALogP -2.26, HBA 18, HBD 10, PSA 283.98, QED 0.06
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)N[C@H](CC(=O)O)C(=O)O
InChIKey: XFBKKGFUMFHHHK-ZBTAVZRMSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of recombinant human GlyT1b expressed in Xenopus laevis oocytes assessed as reduction in channel current by two-electrode voltage clamp electrophysiology
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.56, ALogP 5.07, HBA 3, HBD 3, PSA 103.7, QED 0.21
Compound (SMILES): O=C(NCc1ccc(Cl)s1)c1ccc(C(=O)O)c(NC(=O)c2sc3ccccc3c2Cl)c1
InChIKey: RIPYMPXHCMINCR-UHFFFAOYSA-N
Target: Neurotrypsin (SINGLE PROTEIN), Homo sapiens
UniProt: P56730
Assay: Inhibition of human neurotrypsin
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 505.4, ALogP 6.15, HBA 5, HBD 3, PSA 95.5, QED 0.29
Compound (SMILES): CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4n3)cc2)CC1
InChIKey: BNTGVINQADRYBE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: NanoBRET (SGC Frankfurt) (CLK1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 593.82, ALogP 6.9, HBA 5, HBD 1, PSA 69.95, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)O
InChIKey: SKHKYMCVRSGGQU-OUOQDSPZSA-N
Target: Dickkopf-related protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94907
Assay: Inhibition of human DKK1 in MC3T3E1/TetON-Wnt1/STF-Luc#5 cells assessed as DKK1 neutralizing activity by Wnt1-induced TCF/LEF luciferase reporter gene assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 4454.99
Compound (SMILES): Cc1ccccc1CN1CCN(C(=O)c2cccnc2)CC1
InChIKey: YPULWTACQLMJFI-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP1 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 295.39, ALogP 2.35, HBA 3, HBD 0, PSA 36.44, QED 0.87
Compound (SMILES): CC(=O)N(C)C1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)C1
InChIKey: XHGCCQVPDOWTLY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 491.62, ALogP 3.12, HBA 8, HBD 1, PSA 90.48, QED 0.46
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3cc(Cl)ccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: CYZSYTAEWVWXFZ-JFIGFEPLSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1669.29
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccccc4)snc3c2)cc1OC
InChIKey: ZWFWTFGQYJINLL-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild type DNA-tagged human GAK (G13 to Y338 residues) expressed in bacterial expression system by quantitative PCR based KINOMEscan assay
Measurement: Kd = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 348.43, ALogP 5.04, HBA 5, HBD 0, PSA 44.24, QED 0.52
Compound (SMILES): C[C@@H]1CN(c2ccnc3cc(-c4ccccc4)ccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: HQEBJBLVDASUTO-NQIIRXRSSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 520.56, ALogP 5.02, HBA 6, HBD 0, PSA 67.15, QED 0.38
Compound (SMILES): CC(C)(C(=O)O)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC[C@H](O)C[C@@H]21
InChIKey: HAHQDEMAJARYLR-YNEHKIRRSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding Assay: All the cannabinoids discussed in this invention are tested for their ability to bind to CB1 and CB2 receptors using membranes from rat brain or HEK293 cells expressing either mCB2 or hCB2, respectively via competition-equilibrium binding using [3H]CP-55,940. Results are analyzed using nonlinear regression to determine ligand IC50 (Prism by GraphPad Software, Inc.).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.41, ALogP 3.17, HBA 4, HBD 3, PSA 86.99, QED 0.77
Compound (SMILES): COc1ccc2[nH]c(CCNC(=O)c3ccc(/C=C4\Oc5c(C(N)=O)cccc5C4=O)cc3)nc2c1
InChIKey: UUKSZBASHWLZEN-XKZIYDEJSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 482.5, ALogP 3.26, HBA 6, HBD 3, PSA 136.4, QED 0.35
Compound (SMILES): N[C@H]1CC[C@H](Nc2nc(Nc3ccc(-n4cnnc4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIKey: JGTDQVQJWYGXFE-SAABIXHNSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of recombinant human 3C cleavage site/N-terminal GST-His6 fused PDGFR alpha C-terminal fragment (Q551 to L1089 residues) harboring V561D mutant expressed in baculovirus infected Sf9 insect cells using AGLT peptide as substrate in presence of [gamma-33P]-ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 458.57, ALogP 3.95, HBA 10, HBD 3, PSA 124.39, QED 0.4
Compound (SMILES): COC(=O)c1cc2nc(SCC(=O)Nc3ncc([N+](=O)[O-])s3)[nH]c2cc1Cl
InChIKey: BPZPPMXJWIPQSY-UHFFFAOYSA-N
Target: Triosephosphate isomerase, glycosomal (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P52270
Assay: Inhibition of recombinant Trypanosoma cruzi triosephosphate isomerase assessed as reduction of DHAP after 2 hrs by measuring NADH consumption by alpha-glycerolphosphate dehydrogenase coupled assay
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 427.85, ALogP 3.1, HBA 9, HBD 2, PSA 140.11, QED 0.26
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GHLFIGVGFVELAS-CWANVFDFSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as induction of calcium mobilization by aequorin luminescence assay
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1505.79
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccc4C)c3)sc2n1
InChIKey: GHPLYLNJSKZRFR-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 485.66, ALogP 4.54, HBA 6, HBD 3, PSA 83.28, QED 0.37
Compound (SMILES): CCCc1nn(C)c2c(NCCc3ccc(Cl)cc3)nc(/C=C/c3ccco3)nc12
InChIKey: NVHQRTYXRDLAHX-VAWYXSNFSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of iNOS in LPS-stimulated mouse RAW 264.7 cells preincubated for 1 hr followed by LPS-stimulation and measured after 6 hrs by fluorescence based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 421.93, ALogP 5.39, HBA 6, HBD 1, PSA 68.77, QED 0.41
Compound (SMILES): Cc1cc(N)nc2cc(-c3ccc(OCc4cccnc4)c(CN)c3)ccc12
InChIKey: RSZQDXJFSPTWRD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli expression system assessed as reduction in NO production in presence of L-arginine measured for 30 sec by hemoglobin capture assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 370.46, ALogP 4.23, HBA 5, HBD 2, PSA 87.05, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CC(CC(F)(F)F)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GWXKKEZKMRRFEU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 380.33, ALogP 1.54, HBA 6, HBD 1, PSA 88.29, QED 0.75
Compound (SMILES): CC(=O)Nc1sc2c(c1-c1nc3ccccc3s1)C(C)CNC2
InChIKey: ASKCOVHCHYQPID-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.48, ALogP 4.19, HBA 5, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): N#Cc1ccc(OCCCCN2CCC(C3(C4CCCC4)NCCc4ccccc43)CC2)cc1
InChIKey: ZUHLVCWHTWLFOX-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 457.66, ALogP 5.66, HBA 4, HBD 1, PSA 48.29, QED 0.52
Compound (SMILES): CCN(CC)c1ccc([C@H]2C[C@@]3(C)[C@@H](CC[C@@]3(O)C#CC(C)(C)C)[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]32)cc1
InChIKey: HYTRMSLXHBYETF-KMSLUKAPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human glucocorticoid receptor expressed in CHO-K1 cells harboring firefly luciferase gene after 20 hrs by One-Glo luciferase reporter gene assay
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 501.76, ALogP 7.15, HBA 3, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): Cc1ccc(OC(=O)c2coc3ccccc3c2=O)cc1
InChIKey: SKTSYVUGFSPLCJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human microsomal MAO-A expressed in recombinant baculovirus infected insect BTI-TN-5B1-4 cells assessed as reduction in H2O2 production using p-tyramine as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 79455 nM (pChEMBL 4.099999904632568)
Descriptors: MW 280.28, ALogP 3.32, HBA 4, HBD 0, PSA 56.51, QED 0.53
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(=O)CCC#CC#CCCC(=O)NC[C@H]1CC[C@H]3CC[C@@H](C(=O)NC(c4ccccc4)c4ccccc4)N3C(=O)[C@H]1NC(=O)[C@@H](N)CC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl.Cl
InChIKey: ONOKKLBMHPAKSI-VHIMPNAMSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1141.43
Compound (SMILES): N#CN1CC[C@@H](N2CCN(c3ccc4nc(C(F)(F)F)[nH]c4c3)S2(=O)=O)C1
InChIKey: ZVYFRXPIKFZSIS-LLVKDONJSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 400.39, ALogP 1.5, HBA 5, HBD 1, PSA 96.33, QED 0.77
Compound (SMILES): Cc1cc(Nc2cc(N3CCC[C@H](C(=O)NCc4ccc(OC(F)(F)F)cc4)C3)ccn2)ccc1NC1CCN(C)CC1
InChIKey: DFVKZHFSOAJABY-DEOSSOPVSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (catalytic domain 1058 - 1620 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 596.7, ALogP 6.07, HBA 7, HBD 3, PSA 81.76, QED 0.28
Compound (SMILES): CC1(C)CC(n2c(=O)[nH]c3cnc(-c4cnc5ccc(F)cn45)nc32)CCO1
InChIKey: ZVSXFWGOAHJFEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 382.4, ALogP 2.7, HBA 7, HBD 1, PSA 90.1, QED 0.58
Compound (SMILES): C=Cc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: BONWUYUHOXPHBH-WOUKDFQISA-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
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 372.36, ALogP -2.11, HBA 11, HBD 4, PSA 188.7, QED 0.45
Compound (SMILES): CCCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1cccc(O)c1
InChIKey: OQYCTVKPEQRUPP-NDEPHWFRSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human N-terminal His6-tagged/SUMO-fused SIRT2 (38 to 356 residues) expressed in Escherichia coli BL21 assessed as reduction in deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 6 mins by UV-HPLC analysis
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 570.8, ALogP 6.4, HBA 5, HBD 5, PSA 111.72, QED 0.1
Compound (SMILES): CN1C(=O)S/C(=C\c2cc3c(Cc4cnc(N)nc4)c[nH]c3c(F)c2Br)C1=O
InChIKey: LWKBNABGMLBAAR-QCDXTXTGSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with interferon stimulatory DNA and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 462.3, ALogP 3.7, HBA 6, HBD 2, PSA 104.97, QED 0.58
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCN(CCOc2ccc(Cl)cc2)CC1
InChIKey: AXBFMZJKFVTDQU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at human D2R expressed in CHOK1 cells assessed as inhibition of dopamine-induced beta-arrestin recruitment measured after 120 mins by beta-galactosidase based PathHunter assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 383.88, ALogP 3.66, HBA 3, HBD 1, PSA 48.57, QED 0.73
Compound (SMILES): Nc1ncc(-c2ccc(S(F)(F)(F)(F)F)cc2)nc1-c1ccc2c(c1)CCNC2=O
InChIKey: VJACCTVMICOLQN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 442.41, ALogP 5.34, HBA 4, HBD 2, PSA 80.9, QED 0.54