lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)cc1
InChIKey: UAVGSHVHWKPCPP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr in the presence of deoxy-oligonucleotide by ELISA analysis relative to control
Measurement: IC50 = 550.5 nM (pChEMBL 6.260000228881836)
Descriptors: MW 672.64, ALogP 5.91, HBA 5, HBD 3, PSA 127.5, QED 0.19
Compound (SMILES): O=C(/C=C/c1ccncc1)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@H]3C2)cc1
InChIKey: QAXWYKIIXJFBNI-KVGPRDHISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant using 4-nitrophenylacetate as substrate by spectrophotometrical analysis
Measurement: Ki = 0.2454 nM (pChEMBL 9.609999656677246)
Descriptors: MW 370.41, ALogP 3.29, HBA 4, HBD 0, PSA 67.34, QED 0.36
Compound (SMILES): CN[C@@H](C)C(=O)N[C@@H](CNC(=O)c1cc(S(=O)(=O)F)ccc1OC)C(=O)N1CCC[C@H]1C(=O)N[C@@H]1CCc2ccccc21
InChIKey: NUAUWPVMCPSATJ-JDGBCZCZSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Antagonist activity at N-terminal His-tagged XIAP-BIR3 domain (253 to 347 residues)(unknown origin) expressed in Escherichia coli BL21 using AVPIAQKSEK-biotinylated peptide as substrate incubated for 2 hrs by DELFIA assay
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 617.7, ALogP 0.97, HBA 8, HBD 4, PSA 163.01, QED 0.27
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](Cc3ccc(OS(=O)(=O)O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DEGGHZFPJGYWCK-HVKKXNSXSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from Lymnaea stagnalis Acetylcholine-binding protein measured after 1 hr by liquid scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1867.06
Compound (SMILES): Cn1ccnc1C#CC1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)CC1
InChIKey: TZWOBICLIJJMKP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 371.46, ALogP 1.81, HBA 5, HBD 0, PSA 64.43, QED 0.76
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCC3CC3)c21
InChIKey: VWANFTQPOLDVNM-BQYQJAHWSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as ISG activation incubated for 24 hrs by Quanti-luc reagent based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 752.86, ALogP 4.24, HBA 14, HBD 4, PSA 224.89, QED 0.11
Compound (SMILES): C=CCC1(S(=O)(=O)n2cc(C)c3c(C(=O)NCc4c(OC)cc(C)[nH]c4=O)cc(-c4ccc(N5CCN(C)CC5)nc4)cc32)CC1
InChIKey: PVDOHGHDNKZICQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin)
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 644.8, ALogP 3.99, HBA 9, HBD 2, PSA 129.63, QED 0.25
Compound (SMILES): Cc1cccc2[nH]cc(CNCC3(N4CCCC4)COC3)c12
InChIKey: GBPMLHLWMBCUDX-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of recombinant FTO (unknown origin) using m6A Broccoli as substrate incubated for 2 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 299.42, ALogP 2.43, HBA 3, HBD 2, PSA 40.29, QED 0.89
Compound (SMILES): CCNC(=O)c1ccc(-c2cccc(CN3C[C@H](O)C[C@]34CCN(C3CCCCC3)C4=O)c2)cn1
InChIKey: GJEOQOFMQRUKFW-YWEHKCAJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human PBMC cells using 3H-cortisone as substrate assessed as conversion of cortisone to cortisol by ELISA
Measurement: IC50 > 37 nM (pChEMBL 7.432000160217285)
Descriptors: MW 476.62, ALogP 3.37, HBA 5, HBD 2, PSA 85.77, QED 0.67
Compound (SMILES): COc1cc2c(cc1OCC1CC1)C(=O)C(Cc1ccncc1)C2
InChIKey: CHYANBVMPINCHN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D7 (unknown origin)
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 323.39, ALogP 3.48, HBA 4, HBD 0, PSA 48.42, QED 0.82
Compound (SMILES): O=C(O)c1cccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c1
InChIKey: KHQKXBGEEIHQPK-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.29, ALogP 3.89, HBA 3, HBD 3, PSA 78.01, QED 0.68
Compound (SMILES): CCCCCCCCCSC[C@H](NC(=O)[C@H](CO)NC(=O)CN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: IZNYDXUZSMWXNF-MAXOQOPMSA-N
Target: Appetite-regulating hormone (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBU3
Assay: Displacement of C-terminal Cys-tagged human LEAP2-SmBiT tracer from C-terminal Cys-tagged human Ghrelin expressed in HEK293T cells by microplate reader based NanoBiT-binding assay
Measurement: IC50 = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 3387.03
Compound (SMILES): CCOC(=O)C1CCCN(CCCCN2CC3C4(c5ccccc5)CC2CC3(c2ccccc2)C4)C1
InChIKey: GCLDZNLJGPPWPE-UHFFFAOYSA-N
Target: GABA transporter 2 (SINGLE PROTEIN), Mus musculus
UniProt: P31651
Assay: Inhibition of mouse GAT-2 expressed in human HEK293 cells assessed as inhibition of [3H]GABA uptake
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 486.7, ALogP 5.42, HBA 4, HBD 0, PSA 32.78, QED 0.35
Compound (SMILES): C[N+]1(CCOc2ccc(/C=C/c3ccccc3)cc2)CCC1.[I-]
InChIKey: KRRAWALNDVAFCJ-HRNDJLQDSA-M
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Displacement of [3H]-epibatidine from human alpha3beta4 nAChR expressed in SH-EP1 cells membrane assessed as inhibition constant preincubated for 5 mins followed by overnight incubation with [3H]-epibatidine by gamma liquid scintilation counting analysis
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 294.42, ALogP 4.09, HBA 1, HBD 0, PSA 9.23, QED 0.58
Compound (SMILES): O=C1NCC(Cn2cc(CN(Cc3ccccc3)C(=O)c3ccc(S(=O)(=O)Nc4ccccc4)cc3)nn2)O1
InChIKey: CLXSFXMARKPVQQ-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of recombinant full length LIMK2 (330 to 632 residues) (unknown origin) expressed in HEK293T cells incubated for 2 hrs in presence of tracer K10 by NanoBRET assay
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 546.61, ALogP 3.03, HBA 8, HBD 2, PSA 135.52, QED 0.31
Compound (SMILES): Cc1cnc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)cc1C(=O)NC(C)(C)C
InChIKey: MGUOEMOYOJLRIK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 569.68, ALogP 5.31, HBA 6, HBD 2, PSA 118.37, QED 0.32
Compound (SMILES): O=C(O)c1ccc(CNc2nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3o2)cc1
InChIKey: AOSQGSGJTZNGRW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) in presence of [33P]-ATP incubated for 2 hrs by hotspot kinase assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.55, ALogP 2.66, HBA 11, HBD 2, PSA 138.97, QED 0.37
Compound (SMILES): CS(=O)(=O)c1ccc2c(c1)OC[C@@H](c1c[nH]c(=O)c(=O)[nH]1)S2
InChIKey: HQOMCABHWHMMRA-NSHDSACASA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 340.38, ALogP 0.69, HBA 6, HBD 2, PSA 109.09, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](Cc3ccc(F)cc3)C(=O)OC(C)(C)C)n2)cc1
InChIKey: VDDIZLQKJSJPLT-FQEVSTJZSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Binding affinity to CM5 sensor chip immobilized human NPR-C (27 to 541 residues) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 466.52, ALogP 4.08, HBA 8, HBD 3, PSA 118.13, QED 0.43
Compound (SMILES): CCc1cc(C(=O)NC(C)(C)C)cc(C#Cc2ccc3c4c(oc3c2)C(C)(C)c2cc(NS(C)(=O)=O)ccc2C4=O)n1
InChIKey: HACQCZAUTIOAKZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.71, ALogP 5.56, HBA 6, HBD 2, PSA 118.37, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](O)[C@H](N)CCO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1ccccc1
InChIKey: LDJAILYVFVKDFA-DNZIZEQUSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of recombinant ERAP2 (unknown origin) expressed in baculovirus infected Hi-5 insect cells using R-AMC as substrate by flourescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 538.65, ALogP 1.54, HBA 7, HBD 6, PSA 166.77, QED 0.17
Compound (SMILES): CN1CCC(n2cc(Nc3nc(NC4(C)CC4)c4c(=O)n(C)ccc4n3)cn2)CC1
InChIKey: AIAGZIFHIUIDFP-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in IL1-stimulated human KARPAS-299 cells assessed as fluorescence intensity
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 408.51, ALogP 2.5, HBA 9, HBD 2, PSA 92.9, QED 0.67
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1-c1ccc(-c2cc(F)cnc2OC)nc1
InChIKey: NJHSEIYEXVXCPJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 in HEK cells expressing Galpha15 assessed as inhibition of L-AP4-induced response measured by calcium mobilization assay
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 433.44, ALogP 4.69, HBA 7, HBD 0, PSA 83.43, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CCC(=O)N[C@@H](CCCCNC(=O)[C@@H](CCCNC(=N)N)NC(=O)CCCCCCCC(=O)N1CCN(c2ncnc3[nH]ccc23)CC1)C(=O)N[C@H](CCCNC(=N)N)C(N)=O)C(=O)NCC(=O)CF
InChIKey: TZRLLCDNKOSPGK-BTRGJUCVSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: Inhibition of ARC-1063 fluorescent probe binding to recombinant human PKAC-alpha incubated for 22 hrs by time-gated luminescence intensity based displacement assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1099.33
Compound (SMILES): CCN(C(=O)[C@H](CO)Nc1nc(C)cc(C(F)(F)F)c1C#N)c1cccc(C)c1
InChIKey: PHGQUTFYDJOQBD-KRWDZBQOSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Displacement of tracer from recombinant Tb-labeled DNA polymerase theta (unknown origin) assessed as end point Kd using DNA as substrate preincubated for 30 mins followed by compound addition for 2 hrs by HTRF assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 406.41, ALogP 3.41, HBA 5, HBD 2, PSA 89.25, QED 0.77
Compound (SMILES): Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c(C#N)c1
InChIKey: AUJMMKVJUKYWCO-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 325.38, ALogP 4.55, HBA 4, HBD 2, PSA 77.39, QED 0.58
Compound (SMILES): Nc1nnc(-c2ccc3c(c2)ncn3Cc2ccc3c(c2)OCO3)s1
InChIKey: OHFOSNNXNKJXOL-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human QC using H-Gln-AMC hydrobromide as fluorogenic substrate incubated for 6 hrs by fluorometric microplate reader analysis
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 351.39, ALogP 2.91, HBA 8, HBD 1, PSA 88.08, QED 0.61
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1COc1ccc2c(n1)CCN(C(=O)N(C)C)C2
InChIKey: NHAVPZBYCXDYLA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells stably at -80 mV holding potential by automated patch clamp method
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 410.45, ALogP 3.8, HBA 5, HBD 0, PSA 71.7, QED 0.65
Compound (SMILES): CN(C)CCN1C(=O)N(C)C2=C(C(=O)c3ccccc32)C1c1ccc(C(F)(F)F)cc1
InChIKey: XQLCQTXQTAUFFL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to human recombinant ERbeta by competitive fluorometric binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.44, ALogP 4.28, HBA 3, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CCCCN(CCCc1c[nH]c2ccccc12)CCC1CCC(N(C)C)CC1
InChIKey: QFFUOKWOGRXHRN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of recombinant human BChE using butyrylthiocholine iodide as substrate preincubated for 1 to 30 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 213.5 nM (pChEMBL 6.670000076293945)
Descriptors: MW 383.62, ALogP 5.71, HBA 2, HBD 1, PSA 22.27, QED 0.54
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)N/N=C\c2c(Cl)cccc2Cl)cc1
InChIKey: BHKDGLGFTAHYTQ-NVMNQCDNSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenyl acetate as substrate preincubated for 5 mins followed by substrate addition by fluorescence based colorimetry assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 386.26, ALogP 3.55, HBA 4, HBD 2, PSA 87.63, QED 0.62
Compound (SMILES): O=C(NC(=S)Nc1ccccc1O)C12CC3CC(CC(C3)C1)C2
InChIKey: BAQQXYRJOPVOQW-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 1474 nM (pChEMBL 5.829999923706055)
Descriptors: MW 330.45, ALogP 3.42, HBA 3, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3cccs3)c(Cl)c2)[C@H]1NC(C)=O
InChIKey: HDIRLZAJNHVWTI-WMTXJRDZSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of Influenza A virus A/California/04/2009 (H1N1) Neuraminidase H274Y mutant using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 491.05, ALogP 5.02, HBA 5, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: DFOFKLSGYBTRDH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 19510 nM (pChEMBL 4.710000038146973)
Descriptors: MW 349.5, ALogP 1.45, HBA 4, HBD 2, PSA 61.44, QED 0.84
Compound (SMILES): Cn1nc(NC(=O)Nc2ccccc2)c2ccnc(NC3CCCCC3)c21
InChIKey: XXOSYNDAOHAYJW-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to wild type A3R (unknown origin) expressed in Flp-In-CHO cells assessed as dissociation constant by by Schild analysis
Measurement: Kd = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.45, ALogP 4.36, HBA 5, HBD 3, PSA 83.87, QED 0.64
Compound (SMILES): N#Cc1ccc(CCc2c[nH]c(=O)c(=O)[nH]2)cc1F
InChIKey: WZPAVNDRAIXCEX-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of full length human DAO transfected in CHO-K1 cells incubated for 30 mins by Amplex red and horseradish peroxidase based fluorescence assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 259.24, ALogP 0.86, HBA 3, HBD 2, PSA 89.51, QED 0.8
Compound (SMILES): COc1ccc(C2(C(=O)N3CCOCC(Cc4cccc5[nH]ncc45)C3)CCCC2)cc1
InChIKey: DUYFMLONWKDSAB-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of N-terminal His tagged human EP300 (1159-1666 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H4 (1 to 25)-GSGSK peptide as substrate incubated for 1 hr by AlphaLISA assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.55, ALogP 4.1, HBA 4, HBD 1, PSA 67.45, QED 0.66
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCCc4ccc(OC)c(O)c4)nc(OCCCC4CCCCC4)nc31)[C@H](O)[C@@H]2O
InChIKey: VXZWWKSQYWINGU-VGGQNZTHSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3A receptor stably expressed in HEK293 cells assessed as beta arrestin 2 recruitment potency by luciferase based NanoBiT assay
Measurement: EC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 594.71, ALogP 2.96, HBA 11, HBD 5, PSA 163.88, QED 0.2
Compound (SMILES): Cc1cc(Nc2nc(NCc3cc(F)ccc3F)nc3ccccc23)n[nH]1
InChIKey: WRZKZMHISIDZRI-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: Inhibition of N-terminal human TRKB (456 to 822 residues) expressed in baculovirus expression system using TK as substrate measured after 40 mins in presence of ATP by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.38, ALogP 4.3, HBA 5, HBD 3, PSA 78.52, QED 0.49
Compound (SMILES): Cc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccc(S(N)(=O)=O)cc3)n2)cc1
InChIKey: ANFJDKCNBVZRHS-MFKUBSTISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 745 nM (pChEMBL 6.130000114440918)
Descriptors: MW 474.55, ALogP 3.76, HBA 9, HBD 4, PSA 147.28, QED 0.22
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/C=C(C#N)C#N)cc1
InChIKey: BFARWNGBCHXSTB-GGWOSOGESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 42) (unknown origin) aggregates
Measurement: Ki = 36.9 nM (pChEMBL 7.429999828338623)
Descriptors: MW 249.32, ALogP 3.3, HBA 3, HBD 0, PSA 50.82, QED 0.61
Compound (SMILES): CC(C)c1cnc(N2CC[C@@H]2C)c2cnc(Nc3ccnc(N4CC[C@@H](O)[C@@](C)(F)C4)n3)cc12
InChIKey: LUEQIDIGIGWGLR-ZCPGDWHISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal GST tagged recombinant wild type human EGFR expressed in baculovirus infected Sf9 insect cells expression system using 5-FAM-EEPLYINSFPAKKK-CONH peptide as substrate preincubated for 10 mins followed by peptide substrate addition in presence of ATP
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 465.58, ALogP 4.18, HBA 8, HBD 2, PSA 90.3, QED 0.58
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@@H](C[C@@H]1CCNC1=O)C(=O)COCc1ccccc1)C2(C)C
InChIKey: VUCMBRWTIGPIKH-ZAOLANORSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of full length C terminal His-tagged Human coronavirus 229E 3CLpro expressed in Escherichia coli Rosetta (DE3) cells using (DABCYL)KTSAVLQSGFRKM(Glu)(EDANS) peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 1.5 hrs by FRET assay
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 622.69, ALogP 2.36, HBA 6, HBD 3, PSA 133.91, QED 0.35
Compound (SMILES): COc1ccccc1CCNc1nc(N)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: QKSQQPDOYVQCNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5-HT2A receptor expressed in CHO-K1 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 2749 nM (pChEMBL 5.559999942779541)
Descriptors: MW 403.49, ALogP 3.25, HBA 7, HBD 4, PSA 113.77, QED 0.34
Compound (SMILES): O=C(Nc1ccc2oc(-c3cccc(Cl)c3)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: AYHACFSFXKCYBD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma in human RT112/84-FABP4 cells assessed as reduction in PPARgamma transactivation measured by Nanoluciferase reporter gene assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.23, ALogP 5.96, HBA 5, HBD 1, PSA 98.27, QED 0.32
Compound (SMILES): O=C(NC(=S)Nc1cc(Cl)c(O)c(Cl)c1)C12CC3CC(CC(C3)C1)C2
InChIKey: UEKJKZCGDQUUPW-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor expressed in human 1321N1 cells assessed as reduction in intracellular Ca2+ influx incubated for 30 mins by Fura-2 AM based fluorescence assay
Measurement: IC50 = 1282 nM (pChEMBL 5.889999866485596)
Descriptors: MW 399.34, ALogP 4.73, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): CCCC(=O)N1CCc2cc(C3CC3NCC3CCNCC3)ccc21
InChIKey: ZRQRSRLEWGEPTB-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NB78
Assay: Inhibition of recombinant human full length LSD2 using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 3950 nM (pChEMBL 5.400000095367432)
Descriptors: MW 341.5, ALogP 2.82, HBA 3, HBD 2, PSA 44.37, QED 0.84
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)c1ccc(S(=O)(=O)NC[C@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)cc1)C(=O)N[C@@H](C)C(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
InChIKey: AVOXDUVLUIEFFZ-MWNXZECDSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Competitive binding affinity to recombinant Pseudomonas aeruginosa PAO1 LecB expressed in Escherichia coli BL21(DE3) incubated for 4 to 8 hrs by fluorescent polarization assay
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 987.07, ALogP -1.06, HBA 15, HBD 9, PSA 315.34, QED 0.07
Compound (SMILES): NC(=O)CNC(=O)COc1ccc2cc(Oc3ccccn3)ccc2n1
InChIKey: OHMRDGIIUKRPOO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG channel by electrophysiology
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 352.35, ALogP 1.4, HBA 6, HBD 2, PSA 116.43, QED 0.66
Compound (SMILES): CCCc1nc(-c2ccc(Cn3ccnc3-c3nccs3)cc2)c(S(=O)(=O)NC(=O)OC)s1
InChIKey: YQMKJECORNGYGU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-[Sar1,Ile8]ANGII form recombinant human full length AT1 receptor expressed in HEK293 cells incubated for 120 mins by scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 503.63, ALogP 4.18, HBA 10, HBD 1, PSA 116.07, QED 0.38
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OCCCN)c21
InChIKey: GHYYYXLQUGJICH-CMDGGOBGSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in digitonin-permeabilized human THP1-Dual cells expressing NF-kappaB-SEAP and IRF-Lucia luciferase reporter assessed as increase in IRF-luciferase activation incubated for 24 hrs by QUANTI-Luc assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 779.86, ALogP 3.13, HBA 15, HBD 5, PSA 260.14, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)n2[nH]c(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3c2=O)cc1
InChIKey: FYSJQZBWJLACDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 using 4-nitrophenylacetate as substrate by spectrophotometry based esterase assay
Measurement: IC50 = 10.14 nM (pChEMBL 7.989999771118164)
Descriptors: MW 483.12, ALogP 2.64, HBA 6, HBD 2, PSA 132.09, QED 0.43
Compound (SMILES): Cc1cnc2c(c1)c(C(N)=O)c(N)n2-c1c(C)ccc(O)c1C
InChIKey: ULDZGHWDQNMQNE-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of full length Nano-luc fused PKMYT1 in human HEK-293T cells incubated for 2 hrs by cell based NanoBRET target engagement assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 310.36, ALogP 2.34, HBA 5, HBD 3, PSA 107.16, QED 0.67
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)NCc1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2C
InChIKey: QHEYBDYWUSNRBP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1/2 (unknown origin)
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
Descriptors: MW 563.62, ALogP 4.21, HBA 6, HBD 3, PSA 150.45, QED 0.27
Compound (SMILES): O=C1NCCc2c(-c3ccc(CN4CCN(CCO)CC4)cc3)[nH]c3cc(F)cc1c23
InChIKey: QTBPBWJIVQWNSL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human PARP2 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 6.68 nM (pChEMBL 8.180000305175781)
Descriptors: MW 422.5, ALogP 2.37, HBA 4, HBD 3, PSA 71.6, QED 0.59
Compound (SMILES): OCc1cn(-c2cccc(Cl)c2Cl)nn1
InChIKey: XECGMHCWQZHPNZ-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 244.08, ALogP 2.07, HBA 4, HBD 1, PSA 50.94, QED 0.88
Compound (SMILES): C[C@H](N1Cc2cc(-c3ccn4nc(N)c(C(=O)NC5CC5)c4n3)cc(NS(C)(=O)=O)c2C1=O)C(F)(F)F
InChIKey: DVSVSACTSIIEOY-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate preincubated for 1 hr followed by substrate addition and measured after 60 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 537.52, ALogP 2.15, HBA 8, HBD 3, PSA 151.79, QED 0.44
Compound (SMILES): Cc1cc(N2C(=O)CCC2c2ccccc2)n2ncc(-c3ccccn3)c2n1
InChIKey: JWIMFPNQPCEUMY-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Positive allosteric activity at human GPR39 receptor expressed in CHO cells assessed as increase in zn2+ induced ca2+ flux
Measurement: EC50 > 27100 nM (pChEMBL 4.566999912261963)
Descriptors: MW 369.43, ALogP 3.97, HBA 5, HBD 0, PSA 63.39, QED 0.55
Compound (SMILES): Cc1cc(-c2cnc(N3CCCC3)[nH]c2=O)ncc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: YWTXHHRPNVQPIM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 429.48, ALogP 3.33, HBA 8, HBD 1, PSA 101.82, QED 0.52
Compound (SMILES): CCC(c1ccc(O)c(OC)c1)c1ccc(OC)cc1O
InChIKey: LGYPFYLGAJMCPY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using acetylcholine iodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 288.34, ALogP 3.66, HBA 4, HBD 2, PSA 58.92, QED 0.88
Compound (SMILES): NC(=O)c1ccc(N)[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1
InChIKey: YLGJLTSNMKQDSU-OZMHHCNCSA-O
Target: 6-phosphogluconate dehydrogenase, decarboxylating (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85968
Assay: Inhibition of rat 6PGD by spectrophotometric method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 759.43, ALogP -3.32, HBA 19, HBD 10, PSA 390.81, QED 0.06
Compound (SMILES): CN1CCC(c2ncc(-c3cnc(N)c(OCc4cccc(C#CC(C)(C)O)c4)c3)s2)CC1
InChIKey: BJNWUKRWOQERPQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as inhibition of SLP76 phosphorylation treated for 4 hrs by HTRF assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 462.62, ALogP 4.3, HBA 7, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): COc1cccc(CNCc2c(C(=O)O)n(Cc3ccc(C)cc3)c3cc(C(C)C)ccc23)c1
InChIKey: OODFEAMHDLUOPR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by automated patch clamp analysis
Measurement: IC50 = 34590 nM (pChEMBL 4.460000038146973)
Descriptors: MW 456.59, ALogP 6.12, HBA 4, HBD 2, PSA 63.49, QED 0.32
Compound (SMILES): O=[N+]([O-])c1ccc(O)cc1CNc1cc(Br)cc2[nH]ncc12
InChIKey: KZTFIZQHUZSJAA-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of N-terminal hexa-histidine tagged human IDO1 (12 to 403 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 363.17, ALogP 3.55, HBA 5, HBD 3, PSA 104.08, QED 0.49
Compound (SMILES): CC1(C)C(=O)C=Cc2c1ccc1c2C(=O)C(=O)c2c(CCl)coc2-1
InChIKey: SVUZMUTZBMXXAM-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of recombinant human TDO assessed as reduction in N-formylkynurenine formation using L-tryptophan as substrate and measured after 15 mins
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 340.76, ALogP 3.94, HBA 4, HBD 0, PSA 64.35, QED 0.58
Compound (SMILES): Cn1ccnc1SCC1CCN(S(=O)(=O)c2ccc3c(c2)CCCO3)CC1
InChIKey: HOTZXRMCYPMGDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 407.56, ALogP 2.94, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): Fc1ccc(COC2CCN(Cc3ncc4ccccn34)CC2)cc1F
InChIKey: AVDBUQOCOAGNPB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 357.4, ALogP 3.79, HBA 4, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): COc1cc(CCc2cc(-c3nc4ccc(CN5CCN(C)CC5)cc4[nH]3)n[nH]2)cc(OC)c1
InChIKey: TUFWCZFZSQLLMZ-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant N-terminal GST-tagged human FGFR2 (399 to 821 residues) expressed in baculovirus expression system using IGF-1Rtide peptide as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hrs in the presence of ATP by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 460.58, ALogP 3.5, HBA 6, HBD 2, PSA 82.3, QED 0.42
Compound (SMILES): CCn1c(=O)[nH]c(=O)c2c1nc(Cc1nc3cc(N4CCOCC4)c(F)cc3[nH]1)n2Cc1ccccc1
InChIKey: MCAYBYDMBYIYAE-UHFFFAOYSA-N
Target: Tryptophan 5-hydroxylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IWU9
Assay: In Vitro Enzyme Activity Assay: These compounds according to the afore-mentioned examples were tested for tryptophan hydroxylase (TPH) inhibitory activity in a fluorescence-based in vitro assay, using recombinant human TPH1 (Swiss-Prot: P17752) and TPH2 (Swiss-Prot: Q8IWU9).The full-length coding sequences of human TPH1 and TPH2 were PCR amplified, ligated into a MBP fusion vector (pMalc2x, New England Biolabs, MA, USA) and transformed into SCS1 (Stratagene, CA, USA) to amplify plasmid DNA. For the overexpression of TPH proteins, the constructs were transformed into Rosetta (DE3) (Novagen®/EMD Millipore, MA, USA) and cultivated in terrific broth (TB) medium (AppliChem, Darmstadt, Germany) at 37° C. When the bacterial cultures reached an ≈2, expression was induced with 0.5 mM IPTG (AppliChem, Darmstadt, Germany) over night at 17° C. The purification of soluble proteins started with sonication-mediated cell disruption in lysis buffer (1×PBS pH 7.4, 0.5 M NaCl, 5% Glycerol+CHAPS, DTT, PMSF, benzonase), followed by affinity purification (MBPTrap, GE Healthcare, UK) and gel filtration (26/60 Superdex 200 prep grade, GE Healthcare, UK), according to the manufacturer's protocol. The quality of protein expression and solubility was controlled by SDS-PAGE and Coomassie blue staining.The enzymatic reaction was carried out in black 96-well flat bottom plates (Corning GmbH, Wiesbaden). TPH1 and TPH2 activities were measured in a reaction mixture containing 50 mM 4-Morpholineethanesulfonic acid (MES), pH 7.0, 40 μM tryptophan, 200 mM ammonium sulfate, 25 μM ferrous ammonium sulfate, 50 μM tetrahydrobiopterin, 25 μg/ml catalase, and 7 mM DTT. The reactions were initiated by adding TPH1 or TPH2 to a final concentration of 5 μg/ml. Initial velocity of the reactions was determined by following the change of fluorescence at 330 nm (excitation wavelength=300 nm) (Infinite M200, Tecan, Crailsheim).TPH1 and TPH2 inhibition was determined by measuring a compound dose response, using a serial dilution of a 5 mM DMSO stock solution. The potency of a given compound was calculated in GraphPad PRISM 6 software (San Diego, USA) with a Nonlinear Regression fit (log(inhibitor) vs. response-variable slope) using the relative fluorescence units (RFU) of the sample triplicates.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 503.54, ALogP 2.4, HBA 8, HBD 2, PSA 113.83, QED 0.37
Compound (SMILES): CC(C)(C)CNC(=S)Nc1ccc2c(c1)CCN2CCCCN
InChIKey: VKEQTJPLMSOYKG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human PMNL assessed as reduction in all-trans isomers of LTB4 and 5-HETE formation preincubated for 15 mins followed by A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 334.53, ALogP 3.12, HBA 3, HBD 3, PSA 53.32, QED 0.55
Compound (SMILES): Cc1ccc(CO[C@H]2CCCN(Cc3ccc(C#N)cc3)C2)cc1
InChIKey: PPZBZJPCFRFDCX-NRFANRHFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H] Pentazocine from sigma 1 receptor in HEK293 cell membrane
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 320.44, ALogP 4.05, HBA 3, HBD 0, PSA 36.26, QED 0.83
Compound (SMILES): O=C(NC1CCCC1)[C@@H]1CCCCOc2cccc(c2)C[C@H](N2CCCC2=O)C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
InChIKey: KQBQKSGCGXCPPX-DTXPUJKBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Ac-ANW-AMC as substrate measured after 1.2 hrs in presence of SDS
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.75, ALogP 3.44, HBA 5, HBD 3, PSA 116.84, QED 0.48
Compound (SMILES): CCCCc1sc(C2CCN(CCCCc3cn(CC)c4ccc(C#N)cc34)CC2)nc1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: NSENBDCCFCVWNF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin) expressed in human HEK293 cells
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 651.32, ALogP 10.65, HBA 6, HBD 0, PSA 54.08, QED 0.12
Compound (SMILES): O=C(Nc1ccn(-c2ccncc2)n1)C1(c2ccccc2F)CC1
InChIKey: VFXZPQVXRXXCIS-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in human HEK2936E cells assessed as reduction of C26:0 LPC synthesis incubated for 48 hrs by cellular assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 322.34, ALogP 3.08, HBA 4, HBD 1, PSA 59.81, QED 0.8
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H]1Cc2cn(nn2)C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC1=O)C(C)C
InChIKey: IQWRXNYCEDGJGX-SKPPGDDKSA-N
Target: Ribosomal RNA small subunit methyltransferase A (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9I5U5
Assay: Binding affinity towards Pseudomonas aeruginosa RsmA measured by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 880.96, ALogP -2.98, HBA 13, HBD 11, PSA 350.82, QED 0.07
Compound (SMILES): COc1nc(C)ccc1-c1cnc2sc(N3CCC(O)(CN)CC3)nn12
InChIKey: MIYJPKCVTQPVFU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Kinase Biological Assay: Binding reactions were assembled by combining kinases, liganded affinity beads, and test compounds in 1× binding buffer (20% SeaBlock, 0.17×PBS, 0.05% Tween 20, 6 mM DTT). Test compounds were prepared as 111× stocks in 100% DMSO. Kds were determined using an 11-point 3-fold compound dilution series with three DMSO control points. All compounds for Kd measurements are distributed by acoustic transfer (non-contact dispensing) in 100% DMSO. The compounds were then diluted directly into the assays such that the final concentration of DMSO was 0.9%. All reactions performed in polypropylene 384-well plate. Each was a final volume of 0.02 ml. The assay plates were incubated at room temperature with shaking for 1 hour and the affinity beads were washed with wash buffer (1×PBS, 0.05% Tween 20). The beads were then re-suspended in elution buffer (1×PBS, 0.05% Tween 20, 0.5 μM non-biotinylated affinity ligand) and incubated at room temperature with shaking for 30 minutes. The kinase concentration in the eluates was measured by qPCR. Binding constants (Kds) were calculated with a standard dose-response curve using the Hill equation: Response=Background+(Signal−Background)/[1+(KdHill Slope/DoseHill Slope)]
Measurement: Kd > 100 nM (pChEMBL 7)
Descriptors: MW 374.47, ALogP 1.46, HBA 9, HBD 2, PSA 101.8, QED 0.71
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2CCCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: AMZWYWQCAVGQIH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of His-tagged recombinant human FLT3 (564 to 958 residues) measured by spectrophotometric analysis
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 420.47, ALogP 3.82, HBA 7, HBD 2, PSA 111.03, QED 0.65
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(=O)N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)cc2)cc1
InChIKey: PBOOUBWKFXDCRA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS1 (unknown origin) using biotin-NAD+ as substrate incubated for 1 hr in the presence of deoxy-oligonucleotide by ELISA analysis relative to control
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 618.67, ALogP 5.2, HBA 5, HBD 3, PSA 127.5, QED 0.24
Compound (SMILES): CO[C@@H]1CN(c2c(-c3cccc(C#N)c3)cncc2-c2nc3c(F)cccc3[nH]2)C[C@H]1N
InChIKey: OLWDHUBPSHBMFQ-TZIWHRDSSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 428.47, ALogP 3.46, HBA 6, HBD 2, PSA 103.85, QED 0.52
Compound (SMILES): COc1cccc(Cn2ccc3c(N4CCC(OC)CC4)nc4ccccc4c32)c1
InChIKey: PVIVACZRDNLHDM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B using p-tyramine as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by fluorometric analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 401.51, ALogP 4.86, HBA 5, HBD 0, PSA 39.52, QED 0.48
Compound (SMILES): CCN(c1cc(-c2ccc(N3CCN(c4ncc(C(=O)NO)cn4)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: BBMARLJMFOCZJZ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) preincubated for 5 mins followed by substrate addition and measured after 30 mins by multimode microplate reader analysis
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 695.83, ALogP 3.53, HBA 11, HBD 4, PSA 168.91, QED 0.14
Compound (SMILES): COc1cccc(C(=O)Nc2c(C)ccc3ccc(NS(=O)(=O)c4cc(-c5cccc(C(=O)N(C)C)c5)ccc4OC)cc23)c1
InChIKey: AIDQVIXFFODAGI-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at OX2R (unknown origin) expressed in CHO cells by cell-based calcium assay
Measurement: EC50 = 9.21 nM (pChEMBL 8.039999961853027)
Descriptors: MW 623.73, ALogP 6.59, HBA 6, HBD 2, PSA 114.04, QED 0.19
Compound (SMILES): COc1ccc(/C=C/C=C2C(=O)NC(=O)NC2=O)cc1
InChIKey: IXYLVJHFJKDHRM-NSCUHMNNSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus Sortase A N24 deletion mutant transpeptidation using IsdA64-323 as substrate preincubated for 20 mins followed by substrate addition and measured after 1.5 hrs by SDS-PAGE analysis
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 272.26, ALogP 1, HBA 4, HBD 2, PSA 84.5, QED 0.63
Compound (SMILES): O=C(c1ccc(OCCN2C=Cc3ccccc3C2)cc1)c1c(-c2ccc(O)cc2)oc(=O)c2cc(O)ccc12
InChIKey: QLYZYLKQDKMAOV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ERbeta (unknown origin)
Measurement: IC50 = 42.73 nM (pChEMBL 7.369999885559082)
Descriptors: MW 531.56, ALogP 5.97, HBA 7, HBD 2, PSA 100.21, QED 0.25
Compound (SMILES): CCC(C)n1cc(C)c2c(C(=O)NCc3c(O)nn(CC)c3C)cc(-c3ccc(N4CCNCC4)nc3)cc21
InChIKey: MQDSSXUQHUNJLJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 (unknown origin)
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 529.69, ALogP 4.55, HBA 8, HBD 3, PSA 100.24, QED 0.31
Compound (SMILES): CC(C)Oc1ccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(NC(=O)NC(C)(C)C)CC3)c2)cc1
InChIKey: OVSAOEYRJCDJPA-HKBQPEDESA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Binding affinity to bovine thrombin assessed as inhibition constant using tosyl-Gly-Pro-Arg-AMC as substrate
Measurement: Ki = 5140 nM (pChEMBL 5.289999961853027)
Descriptors: MW 662.86, ALogP 4.4, HBA 6, HBD 5, PSA 166.71, QED 0.15
Compound (SMILES): CN(C)CC#Cc1ccc2[nH]c3c(c2c1)-c1nc(N)ncc1CCC3
InChIKey: DORZPJWJOBMQKC-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKFYVE in HEK293 cells by NanoBRET assay
Measurement: IC50 = 4.01 nM (pChEMBL 8.399999618530273)
Descriptors: MW 331.42, ALogP 2.61, HBA 4, HBD 2, PSA 70.83, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIKey: GKKXAQNAEUEDNC-KRWDZBQOSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 20 mins by LC/MS/MS analysis
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 414.51, ALogP 3.74, HBA 8, HBD 3, PSA 118.13, QED 0.56
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(-c3ccc(F)cc3)c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: OXQLPBHQZPVYQX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of wild type N-terminal GST tagged BTK (unknown origin) (2 to 659 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 694.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 532.58, ALogP 6.42, HBA 6, HBD 4, PSA 122.03, QED 0.18
Compound (SMILES): COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2cccc(C)c21
InChIKey: WHHDTGKXHAZDKM-HXUWFJFHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin activity in human plasma by competitive radio immunoassay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 385.51, ALogP 2.47, HBA 5, HBD 1, PSA 55.73, QED 0.71
Compound (SMILES): O=C(CCCCCCn1cc(C(=O)NC2CCCCCC2)c2ccccc21)NO
InChIKey: FSKGVAIVXSQZFE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 399.54, ALogP 4.55, HBA 4, HBD 3, PSA 83.36, QED 0.25
Compound (SMILES): O=C1CSc2cc(OCc3ccc(Br)cc3)ccc2N1
InChIKey: DTIGFABKNFWHKE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using using kynuramine as substrate assessed as inhibition of 4-hydroxyquinoline formation incubated for 20 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 350.24, ALogP 4.07, HBA 3, HBD 1, PSA 38.33, QED 0.91