lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C#Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)N(O)C(N)=O
InChIKey: UCFAMTZAHMQWOB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 405.38, ALogP 3.15, HBA 3, HBD 3, PSA 95.66, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1Cl)n1cnc2c(Cl)nc(Cl)nc21
InChIKey: UMTDZRWADBBMPZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as reduction in benzoyl-ATP-induced YO-PRO-1 dye uptake pre-incubated for 20 mins before YO-PRO-1 addition and measured after 25 mins by fluorescence plate reader analysis relative to control
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 363.61, ALogP 3.02, HBA 6, HBD 0, PSA 77.74, QED 0.52
Compound (SMILES): CC(C)NC(=O)CSc1nc(-c2ccc3c(c2)OCO3)nc2cc(=O)[nH]n12
InChIKey: VJOHTCRCFZECAY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 387.42, ALogP 1.43, HBA 8, HBD 2, PSA 110.61, QED 0.64
Compound (SMILES): NC(=O)C(SC12CC3CC(CC(C3)C1)C2)c1ccccc1
InChIKey: AQWKCLIYBAVCOU-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 301.45, ALogP 3.92, HBA 2, HBD 1, PSA 43.09, QED 0.92
Compound (SMILES): CC(C)n1cnnc1-c1cccc(NC(=O)C2CN(C)CCO2)n1
InChIKey: FLZBLTCXTGCXPZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 330.39, ALogP 1.19, HBA 7, HBD 1, PSA 85.17, QED 0.91
Compound (SMILES): CCN(CC)C(=O)N[C@H]1CC[C@H](CCN2CCc3ccc(Cl)cc3[C@@H](C)C2)CC1
InChIKey: CRTXNNNIYVQHEB-IPJJNNNSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 420.04, ALogP 5.3, HBA 2, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): Cc1cc([C@H]2CC[C@H](c3nnc4n3-c3ccc(Cl)cc3[C@H]3C[C@@H]43)CC2)no1
InChIKey: AQRCKNBRGDXJSE-GKLJAUDBSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 380.88, ALogP 5.24, HBA 5, HBD 0, PSA 56.74, QED 0.61
Compound (SMILES): C#CCN(C)C(=O)c1cc2cc(NS(C)(=O)=O)ccc2n1Cc1ccc(OC)cc1
InChIKey: LJUWJNWGKQVUIF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cells after 90 mins by scintillation counting method
Measurement: Ki = 760.9 nM (pChEMBL 6.119999885559082)
Descriptors: MW 425.51, ALogP 2.77, HBA 5, HBD 1, PSA 80.64, QED 0.59
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1ccccc1
InChIKey: NQGFBTWOTIGEGF-UIOOFZCWSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of recombinant human N-terminal His6-tagged NTMT1 (1 to 222 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using GPKRIA peptide and SAM as substrate pre-incubated for 10 mins in presence of SAM followed by substrate addition by SAHH coupled fluorescence assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.62, ALogP 3.63, HBA 4, HBD 3, PSA 104.53, QED 0.38
Compound (SMILES): Cc1ccccc1COc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC1C2CC3CC1CC(O)(C3)C2
InChIKey: UPSJPACHPQHGBY-AKTHYQFOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 517.63, ALogP 3.41, HBA 6, HBD 3, PSA 111.99, QED 0.52
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cc(C)ccn3c2=O)cc1
InChIKey: OJZBZKACERBQNC-AWEZNQCLSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 324.38, ALogP 1.99, HBA 5, HBD 1, PSA 68.4, QED 0.8
Compound (SMILES): C[C@@]12CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)[C@H](Cc1c[nH]c3ccc(F)cc13)NC(=O)CNC(=O)[C@H](CCCCNC(=O)CCOCCOCCOCCOCCN)NC(=O)CCSCc1cccc(c1)CSC[C@@H](C(N)=O)NC2=O
InChIKey: CMEDPZMTGNTTBQ-HSXNVWMNSA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 1677.92
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)C[C@H]1C2CO[C@H]3OC[C@@H]1C3C2)S(=O)(=O)c1ccc2nc(NC3CC3)sc2c1
InChIKey: BDFWTUGFCVLPRW-CIAZQZGBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by fluorescence based assay
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 704.86, ALogP 4.53, HBA 9, HBD 3, PSA 130.09, QED 0.22
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(C)(=O)=O)cc2N2CCC3(CC2)CC3)c1
InChIKey: BSVSZERUDCKTME-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 80 mins by ADP-Glo reagent based assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 534.7, ALogP 3.77, HBA 6, HBD 3, PSA 124.68, QED 0.5
Compound (SMILES): Cc1sc2c(c1C)C(c1ccc(Cl)cc1)=N[C@@H](CC(=O)NCCOCCN1CCC(Cc3ccc(-n4c(O)nnc4-c4cc(C(C)C)c(O)cc4O)cc3)CC1)c1nnc(C)n1-2.O=C(O)C(F)(F)F
InChIKey: RDLZCHDIPWUHBQ-JFRIYMKVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to recombinant human BRD4 BD1 and BD2 expressed in Escherichia coli BL21 incubated for 2 hrs under shaking condition by HTRF assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 878.5, ALogP 7.77, HBA 14, HBD 4, PSA 176.04, QED 0.08
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)on1
InChIKey: XEXNCGWNIDNFAO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin)
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 560.68, ALogP 5.86, HBA 9, HBD 2, PSA 106.16, QED 0.26
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc([C@H]2C[C@@H]2NCc2ccccc2)cc1
InChIKey: PBSVFESALQWDIE-UXHICEINSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 expressed in Escherichia coli BL21 (DE3) cells using (ARTK(diMe)QTARKSTGGKAPRKQLA peptide as substrate incubated for 30 mins by HRP reagent based fluorescence method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 358.51, ALogP 3.36, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1cc(Br)c(O)c(Br)c1
InChIKey: KYDBCIYJIDCIPC-WDZFZDKYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 454.07, ALogP 4.1, HBA 5, HBD 1, PSA 72.83, QED 0.42
Compound (SMILES): CC(=O)N1CCN(C(=O)N2CCN(c3ccccc3C)CC2)c2ccc(F)cc21
InChIKey: WNKSLKNMVKISHQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 396.47, ALogP 3.25, HBA 3, HBD 0, PSA 47.1, QED 0.74
Compound (SMILES): CCOC(=O)c1c(C)nc(N2CCN(S(=O)(=O)c3ccc(N)c(Cl)c3)CC2)nc1-c1ccc(OC)cc1
InChIKey: QFVCRJLKNQUTQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholineiodide as substrate pre-incubated for 10 mins followed by substrate addition and measured for 6 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 77.91 nM (pChEMBL 7.110000133514404)
Descriptors: MW 546.05, ALogP 3.38, HBA 9, HBD 1, PSA 127.95, QED 0.35
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCc2ccc(-c3ccncc3)cc2C1
InChIKey: BQLJZYASLALFQE-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 839 nM (pChEMBL 6.079999923706055)
Descriptors: MW 412.32, ALogP 6.04, HBA 2, HBD 1, PSA 45.23, QED 0.56
Compound (SMILES): CCC/N=C1\S/C(=C\c2ccc(O)c(Cl)c2)C(=O)N1C1CCN(C)C(=O)C1
InChIKey: SLGLODMBJPERLD-STCVOBJUSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Immunomodulatory activity at human S1PR1 expressed in CHO-K1 EDG1 beta-arrestin cells assessed as stimulation of beta-arrestin recruitment incubated for 90 mins at 37 degC followed by incubated for 15 mins in room temperature by pathhunter beta-arrestin assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.92, ALogP 3.35, HBA 5, HBD 1, PSA 73.21, QED 0.78
Compound (SMILES): CCCCCCCCOc1ccc(C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: JIIPBCFIUGBDHZ-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-tagged PPARg-LBD (unknown origin) expressed in HEK293 cells assessed as induction of receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 349.47, ALogP 4.26, HBA 3, HBD 2, PSA 75.63, QED 0.55
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3c(NCC(F)F)cccn3c2=O)cc1
InChIKey: AVEAZGQQVAVKTJ-ZDUSSCGKSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 389.41, ALogP 2.36, HBA 6, HBD 2, PSA 80.43, QED 0.65
Compound (SMILES): Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cc3)n3nc(-c4ccco4)nc23)n1
InChIKey: DMKGPDIYPHHYPX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS21680 from recombinant human A2AAR expressed in HEK293 cell membranes
Measurement: Ki = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 892.91, ALogP 7.05, HBA 15, HBD 6, PSA 253.27, QED 0.03
Compound (SMILES): CC1(C)CCC[C@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC(=C\c5ccc(F)cc5)/C(=N\NC(=N)N)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: GNGGCNXPNIZQDO-SHEZQQJHSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 620.9, ALogP 8.05, HBA 4, HBD 4, PSA 103.72, QED 0.16
Compound (SMILES): Cn1ccc(-c2cc(C(=O)Nc3c(Cl)ccc(NS(=O)(=O)c4cc(F)ccc4F)c3F)c3ncnc(N)c3c2)n1
InChIKey: PQMPHCIYBWLGSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 587.97, ALogP 4.74, HBA 8, HBD 3, PSA 144.89, QED 0.26
Compound (SMILES): COc1cc(F)ccc1-c1ncnc(Nc2cccc(CS(N)(=O)=O)c2)n1
InChIKey: MGCPJSMHKDVTGW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: O96020
Assay: Inhibition of recombinant human CDK2/cyclin E expressed in sf9 cells preincubated for 15 mins followed by substrate addition and measured after 25 mins using biotin-Ttds-YISPLKSPYKISEG as substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 389.41, ALogP 2.22, HBA 7, HBD 2, PSA 120.09, QED 0.66
Compound (SMILES): O=C(NO)c1ccc(COc2c(-c3ccccc3)c3ccccc3n(Cc3ccncc3)c2=O)cc1
InChIKey: HKCWVAXKRQUQGW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 residues) expressed in Sf9 insect cells using Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 477.52, ALogP 4.81, HBA 6, HBD 2, PSA 93.45, QED 0.26
Compound (SMILES): COc1cncc(C(=O)Nc2c[nH]nc2C(=O)Nc2ccc3c(c2)CCN(C)C3)c1
InChIKey: RQJAFZHCCAXZFT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 406.45, ALogP 2.31, HBA 6, HBD 3, PSA 112.24, QED 0.6
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CCCCCCN1C(=O)N(C)c3ccc(-c4c(C)noc4C)cc3C1c1ccccc1)C(=O)N2C
InChIKey: IISSNOXIKRDDLM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain1 (unknown origin) using peptide histone H4 (SGRGACKGGACKGLGAC-KGGAACKRHGSGSK-biotin) as substrate incubated for 15 mins followed by substrate addition measured after 1 hr by alphascreen assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 748.93, ALogP 10.41, HBA 6, HBD 0, PSA 99.16, QED 0.12
Compound (SMILES): CN1CCN(CCCOc2ccc(-c3nn(C)c4nc(N)ncc34)cc2F)CC1
InChIKey: JOFZICSYCUPGPF-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Mus musculus
UniProt: P58681
Assay: Antagonist activity at TLR7 in mouse P4H1 cells assessed as inhibition of imiquimod-induced IL6 production
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 399.47, ALogP 1.77, HBA 8, HBD 1, PSA 85.33, QED 0.63
Compound (SMILES): COc1cc(O)cc(-c2nc3nc(NC4CCCCC4)nc(N)n3n2)c1
InChIKey: ATEHUTXUMHNWNQ-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 355.4, ALogP 2.23, HBA 9, HBD 3, PSA 123.48, QED 0.65
Compound (SMILES): Cc1cncc2sc(NC(=O)C3CC3c3cc(C(=O)NCc4ncccn4)cs3)cc12
InChIKey: SOVKFMYKSLIELC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using KRRRLSSLRA as substrate incubated for 75 mins in presence of ATP and DTT by Kinase-Glo luminescent assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.56, ALogP 4.13, HBA 7, HBD 2, PSA 96.87, QED 0.46
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCN(Cc2ccc(OC)cc2)C1
InChIKey: LIFYBRYACUYLDA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 379.46, ALogP 2.62, HBA 5, HBD 3, PSA 82.28, QED 0.61
Compound (SMILES): Cc1ccc(S(=O)(=O)n2cc(-c3ccccc3)c3ccc(CO[C@H](C(=O)O)[C@H](N)C(=O)O)cc32)cc1.O=C(O)C(F)(F)F
InChIKey: KVPZVYMQZPGMBN-UKOKCHKQSA-N
Target: Excitatory amino acid transporter 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35921
Assay: Inhibition of rat EAAT4 transfected in human tsA201 cells assessed as inhibition of [3H]-D-aspartate uptake incubated for 4 mins by TopCount scintillation counting analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 508.55, ALogP 3.24, HBA 7, HBD 3, PSA 148.92, QED 0.31
Compound (SMILES): COc1cc(-c2nnc(-c3cccc(S(N)(=O)=O)c3)o2)cc(OC)c1OC
InChIKey: OFIBSBAGSQHBSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydrase assay
Measurement: Ki = 1392 nM (pChEMBL 5.860000133514404)
Descriptors: MW 391.41, ALogP 2.08, HBA 8, HBD 1, PSA 126.77, QED 0.68
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3ccc4c(c3)[C@](C)(NCC(C)(C)F)C(=O)N4)ncnc21
InChIKey: DPKSVQWHCIYPDP-VWLOTQADSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 474.54, ALogP 3.78, HBA 8, HBD 2, PSA 110.51, QED 0.44
Compound (SMILES): CC(=O)Nc1cc(Nc2ccc(F)nc2)c2cc(C(=O)O)[nH]c2c1
InChIKey: BGSDTRBYNPAVOB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 = 38500 nM (pChEMBL 4.420000076293945)
Descriptors: MW 328.3, ALogP 3.1, HBA 4, HBD 4, PSA 107.11, QED 0.55
Compound (SMILES): NC(=O)[C@@H]1COCCN1Cc1ccc(OCc2cccc(F)c2)cc1
InChIKey: OZTZBVSUWDHASK-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in Sf9 cells using benzylamine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 5412 nM (pChEMBL 5.269999980926514)
Descriptors: MW 344.39, ALogP 2.09, HBA 4, HBD 1, PSA 64.79, QED 0.87
Compound (SMILES): O=S1(=O)C=Cc2cc(-c3ccc(OC(F)(F)F)cc3)cnc2O1
InChIKey: WTWOOTOUPJQVDE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 343.28, ALogP 3.34, HBA 5, HBD 0, PSA 65.49, QED 0.78
Compound (SMILES): C[C@H](C(=O)Nc1ccc(Cl)cc1)[C@H]1CC[C@]2(CC1)COc1ncc(C(F)(F)F)cc12
InChIKey: LARQRQRFGGPTHE-RXSFTSLZSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in HEK cells
Measurement: IC50 = 18400 nM (pChEMBL 4.739999771118164)
Descriptors: MW 438.88, ALogP 5.85, HBA 3, HBD 1, PSA 51.22, QED 0.65
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: JNCFNARVHNKGHR-WFKBQLLMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 1395.64
Compound (SMILES): CCCCNC(=O)/C(Cc1ccc(O)c(Br)c1)=N/O
InChIKey: ODKMGQLTBYKABQ-LFIBNONCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full length C-terminal FLAG-tagged human HDAC6 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.19, ALogP 2.44, HBA 4, HBD 3, PSA 81.92, QED 0.32
Compound (SMILES): C=C(C)c1ccc(-c2coc3ccc(-c4cn[nH]c4)nc23)cc1
InChIKey: UQRGNUXIYRRBER-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49759
Assay: Inhibition of human recombinant CLK1 using ERMRPRKRQGSVR substrate by radiometric scintillation assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 301.35, ALogP 4.92, HBA 3, HBD 1, PSA 54.71, QED 0.58
Compound (SMILES): Cn1cc(-c2cccc(C(F)(F)F)c2)c2cc(C(=O)NCc3ccc(C(=O)Nc4ccccc4N)cc3)[nH]c2c1=O
InChIKey: PPNWXGKAFUBYFM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 559.55, ALogP 5.32, HBA 5, HBD 4, PSA 122.01, QED 0.21
Compound (SMILES): O=C1CSC(c2ccc3cccc(O)c3n2)N1c1ccc(Cl)cc1
InChIKey: VFMPRPWRTXRSPW-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Binding affinity to human MetAP1 expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance analysis
Measurement: Kd = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 356.83, ALogP 4.37, HBA 4, HBD 1, PSA 53.43, QED 0.74
Compound (SMILES): N#C[C@@H]1CC(F)(F)CN1C(=O)CNC(=O)c1csc(CCCc2ccc(Cl)c(Cl)c2)n1
InChIKey: DPUGQHXSZXEHQR-ZDUSSCGKSA-N
Target: Prolyl endopeptidase FAP (SINGLE PROTEIN), Homo sapiens
UniProt: Q12884
Assay: Inhibition of FAP (unknown origin) using AMC substrate by fluorometric assay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 487.36, ALogP 4.11, HBA 5, HBD 1, PSA 86.09, QED 0.64
Compound (SMILES): O=C(O)CNc1nc(N2CC3(CCC3)C2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: OPBSXEWMIAHEMW-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 422.51, ALogP 4.04, HBA 6, HBD 3, PSA 94.56, QED 0.56
Compound (SMILES): Cc1ccc(-c2cn(CCN3CCOCC3)nn2)c(NC(=O)c2cc(=O)c3ccccc3o2)c1
InChIKey: QDMNYDIHPHLOQL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 in human MCF7/Topo cells assessed as accumulation of substrate Hoechst 33345 stain measured after 2 hrs by fluorometric microplate reader assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 459.51, ALogP 2.94, HBA 8, HBD 1, PSA 102.49, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)NCCNC(=O)c1cnc(N)n2nc(-c3cc(O)cc(O)c3)nc12
InChIKey: KBQNKLRNVYBLTI-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human N-terminal GST-tagged CK1delta (1 to 294 residues) using casein as substrate measured after 60 mins in presence of ATP by Kinase-Glo reagent-based luminescence assay
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 429.44, ALogP 1.04, HBA 10, HBD 5, PSA 176.99, QED 0.37
Compound (SMILES): O=c1ccc2ccc(OCCCCn3cc(COn4nnc5ccccc54)nn3)cc2o1
InChIKey: RMERYLKRFKYKIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 432.44, ALogP 2.62, HBA 10, HBD 0, PSA 110.09, QED 0.26
Compound (SMILES): CCn1c(-c2cnc(C)nc2)nc2c(-c3cnc4c(c3)[C@](C)(N[C@H]3CCOC3)C(=O)N4)ncnc21
InChIKey: AYBGHIHUAGXZAY-FYSMJZIKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of N-terminal His6 tagged recombinant full-length human PI3Kdelta/human recombinant full-length p85alpha expressed in baculovirus infected Sf21 cells assessed as reduction in PIP3 product formation using PIP2 as substrate preincubated with enzyme for 15 mins followed by further incubation with substrate and ATP for 1 hr by HTRF assay
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 471.53, ALogP 2.22, HBA 10, HBD 2, PSA 132.63, QED 0.45
Compound (SMILES): Cc1cc(C)cc(-c2cnc3ncn(-c4cc(O)cc(C(F)(F)F)c4)c(=O)c3c2CN(C)C[C@@H]2CCCN2)c1
InChIKey: OYLVFNMPNZJXSO-NRFANRHFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Agonist activity at human SST2 expressed in CHOK1 cells assessed as inhibition of NKH477-stimulated intracellular cAMP levels
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 537.59, ALogP 4.97, HBA 7, HBD 2, PSA 83.28, QED 0.36
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1NC1CCCN(Cc2ccc(OC)cc2)CC1
InChIKey: LCLUMQWYCHVNMN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant JAK2 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 407.52, ALogP 3.4, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc2c1C[C@@H]1COCCN21
InChIKey: NFISZJMWQXGLIR-VXGBXAGGSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant N-terminal His6-tagged p110alpha (unknown origin) by TR-FRET assay
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 418.45, ALogP 2.04, HBA 8, HBD 1, PSA 89.63, QED 0.81
Compound (SMILES): Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6ccncc6)cncc5[nH]4)c3c2)c1
InChIKey: UKKVHBRAAOXVGZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 404.44, ALogP 4.21, HBA 6, HBD 3, PSA 122.05, QED 0.41
Compound (SMILES): Brc1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: KAXBOKVMLFLTDR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 345.28, ALogP 3.81, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): O=c1ccc2ccc(OCCn3cc(Cn4nc5ccccc5n4)nn3)cc2o1
InChIKey: CVYCVOJMARRQKL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 388.39, ALogP 2.26, HBA 9, HBD 0, PSA 100.86, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@H](CC(=O)NOC(C)(C)C)NC(=O)CCc1ccccc1)C(=O)NCc1ccnc2ccccc12
InChIKey: MTBGAOSBYWNSPB-CPJSRVTESA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human constitutive 20S proteasome beta 5 chymotrypsin-like activity
Measurement: IC50 = 59030 nM (pChEMBL 4.230000019073486)
Descriptors: MW 547.66, ALogP 2.71, HBA 6, HBD 4, PSA 138.52, QED 0.26
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CN)NC(=O)[C@H](CO)NC(=O)CN)C(N)=O
InChIKey: OXOPLJKMWZGJTQ-SIWPFOTRSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96T53
Assay: Inhibition of GOAT (unknown origin)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 729.79, ALogP -5.43, HBA 12, HBD 11, PSA 321.63, QED 0.07
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC3(CCN(c4cc(C)nc5ccccc45)C3)C2)s1
InChIKey: FUYGWQMTUVYXTP-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using isoform-specific probe substrates by LC/MS analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 421.57, ALogP 4.06, HBA 6, HBD 1, PSA 61.36, QED 0.69
Compound (SMILES): Cc1ccncc1-c1ccc2[nH]nc(-c3cc4c(-c5cccnc5)cncc4[nH]3)c2n1
InChIKey: KIFPQJHJVDJAGG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 403.45, ALogP 4.93, HBA 5, HBD 2, PSA 96.03, QED 0.44
Compound (SMILES): CN(C)CCCOc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1
InChIKey: XPIHYAVBZFQJFZ-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of human T type calcium channel Cav3.2 expressed in HEK-293T cells assessed as calcium influx by FRIPR assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 390.48, ALogP 5.06, HBA 4, HBD 1, PSA 50.8, QED 0.52
Compound (SMILES): C[C@H](CO)Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ncc1Br
InChIKey: MJIALGDLOLWBRQ-MRVPVSSYSA-N
Target: Cyclin-dependent kinase 7/ cyclin H (PROTEIN COMPLEX), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7/Cyclin H (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 402.27, ALogP 1.42, HBA 7, HBD 4, PSA 130.23, QED 0.57
Compound (SMILES): CN(CCCCCCCOc1cc(O)c2c(=O)c3ccccc3oc2c1)Cc1ccc(O)cc1
InChIKey: MNJRGKREKUXGIL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured for 180 secs by Ellman's method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 461.56, ALogP 5.82, HBA 6, HBD 2, PSA 83.14, QED 0.22
Compound (SMILES): COc1ccc(Nc2cc(-c3cccs3)cc3c2c(=O)[nH]c2ccccc23)cc1
InChIKey: JCAULMHEVXFBGL-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of recombinant human MMP8 (99 to 269 residues) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 expressed in Escherichia coli expression system as substrate incubated for 15 mins followed by substrate addition and measured after 2 to 4 hrs by fluorescence based assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 398.49, ALogP 6.16, HBA 4, HBD 2, PSA 54.12, QED 0.36
Compound (SMILES): N#Cc1ccc(CCNC2CCc3nn4c(c3C2)C(=O)NCCC4)cc1
InChIKey: WWFSFIMXGLRDOP-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Binding affinity to sigma 2 receptor (unknown origin)
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 349.44, ALogP 1.58, HBA 5, HBD 2, PSA 82.74, QED 0.88
Compound (SMILES): Cc1cc(C)n2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc2n1
InChIKey: HJQAULYWUMSUHQ-NSHDSACASA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P0C0W8
Assay: Agonist activity at rat GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 377.81, ALogP 2.18, HBA 6, HBD 1, PSA 81.29, QED 0.76
Compound (SMILES): Cl.Nc1ccc(/C(=C(\CCCO)c2ccccc2)c2ccc(C3CCN(C4CC4)CC3)cc2)cc1
InChIKey: PUZIXHQBEURMNU-FJISBNMDSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to ERRalpha (unknown origin) by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.64, ALogP 6.34, HBA 3, HBD 2, PSA 49.49, QED 0.31
Compound (SMILES): CN(C)C1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
InChIKey: DTBDRQJSYYMFRU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 455.57, ALogP 3.81, HBA 7, HBD 1, PSA 79.18, QED 0.49
Compound (SMILES): CN1CCN(c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(N)c6)cc45)cc23)CC1
InChIKey: XLAZQGYOISTIDT-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 425.5, ALogP 2.9, HBA 7, HBD 3, PSA 115.64, QED 0.41
Compound (SMILES): C[C@@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccccc2)C[C@@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: VZZQWPNMECGJBM-NOZRDPDXSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of PXR (unknown origin)
Measurement: EC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 554.51, ALogP 6.4, HBA 2, HBD 2, PSA 52.57, QED 0.36
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CCc2ccccc2)nn1
InChIKey: ZMTQWRMTZVSHNR-NHDOVPPCSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at full length human ERbeta receptor assessed as inhibition of estradiol-induced activation incubated for 22 to 24 hrs by cell based luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.59, ALogP 4.97, HBA 5, HBD 2, PSA 71.17, QED 0.6
Compound (SMILES): Cc1ccc(-c2cc(-c3ccc(C(=O)O)cc3)cnc2N)cc1
InChIKey: FIQWVTHFTDRJMB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 in human GripTite 293 MSR cells assessed as reduction in TRAF2 Ser/Thr phosphorylation incubated for 1.5 hrs by ELISA
Measurement: IC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 304.35, ALogP 4, HBA 3, HBD 2, PSA 76.21, QED 0.77
Compound (SMILES): Cc1cc(-c2nc(C(=O)Nc3cc4oc(N5CCOCC5)nc4nc3N3CC[C@H](O)C3)co2)ccn1
InChIKey: SJHNWSAWWOAWJH-INIZCTEOSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human THP-1 cells assessed as inhibition of LTA-induced TNF-alpha production preincubated for 60 mins followed by LTA stimulation and measured after 5 hrs by ELISA
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 491.51, ALogP 2.24, HBA 11, HBD 2, PSA 142.88, QED 0.42
Compound (SMILES): CCN1CC2(CCN(CCc3ccccc3)CC2)O[C@H](C)C1=O
InChIKey: NASMRBRQNLMHLZ-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of 3H](+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 316.45, ALogP 2.33, HBA 3, HBD 0, PSA 32.78, QED 0.85
Compound (SMILES): CN(C)CC[C@H]1CCC[C@@H](c2ccccc2)C1
InChIKey: ZYBYYRNPRPPBBV-GDBMZVCRSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-di-o-tolylguanidine from sigma2 receptor in rat liver membrane incubated for 120 mins by liquid scintillation counting method relative to control
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 231.38, ALogP 3.91, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC(=O)NC(C(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)CN(CC(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)CN(CC(=O)N[C@@H](C)C(N)=O)S(C)(=O)=O)S(=O)(=O)CC(C)C)S(=O)(=O)c1cccc2ccccc12)S(C)(=O)=O)[C@H](C)O
InChIKey: QMEUYEJVARYYBJ-JGBBQBHTSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to MDMX (unknown origin) by using FITC-labeled compound by fluorescence polarization assay
Measurement: Kd = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1709.07
Compound (SMILES): CNC(=O)c1nc(C)n2ccc(Nc3nccc(-n4cc(OCCN)cn4)n3)cc12
InChIKey: OMTLMENESAAZLR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG assessed as tail current by plate-based planar patch clamp assay
Measurement: IC50 > 39000 nM (pChEMBL 4.408999919891357)
Descriptors: MW 407.44, ALogP 1.06, HBA 10, HBD 3, PSA 137.28, QED 0.41
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2cnc(N)cc2C(F)F)nc(N2CCOCC2(C)C)n1
InChIKey: BIKQHHNLLORGLD-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of alexa fluor 647-labeled kinase tracer 314 binding to recombinant human N-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system measured after 60 mins by TR-FRET based LanthaScreen Eu kinase binding assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 435.48, ALogP 2.29, HBA 9, HBD 1, PSA 102.52, QED 0.77
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]nc(OCc3cccc4ccccc34)c2c1
InChIKey: PLOCEKRMGCPYFY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2R transfected in HEK293EBNA cell membrane incubated for 90 mins by Microbeta TriLux based luminescence analysis
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 319.32, ALogP 4.2, HBA 4, HBD 1, PSA 81.05, QED 0.45
Compound (SMILES): Fc1ccc(-c2cncc3[nH]c(-c4n[nH]c5ncc(-c6cncnc6)cc45)cc23)cc1
InChIKey: PXVIPHGMQGQYFB-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.41, ALogP 4.76, HBA 5, HBD 2, PSA 96.03, QED 0.44
Compound (SMILES): CCCCC(=O)Nc1cncc(-c2cc3c(-c4cc5c(-c6cccnc6)ccnc5[nH]4)n[nH]c3cn2)c1
InChIKey: OKQDQCIUZWGVLL-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 488.56, ALogP 5.75, HBA 6, HBD 3, PSA 125.13, QED 0.26
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1C(F)(F)F
InChIKey: OVSKTYBCPRYLSH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as increase in dynamic mass redistribution response by DMR assay
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 400.3, ALogP 3.99, HBA 4, HBD 2, PSA 81.42, QED 0.6
Compound (SMILES): CCC(=O)c1cccc(-c2ccc(OC)c3nc(C4CC4)nn23)c1
InChIKey: XDDGSZOHEJZBAC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D in human PBMC assessed as reduction in lipopolysaccharide-induced TNFalpha production pre-incubated for 30 mins before LPS stimulation for 18 hrs by AlphaLISA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 321.38, ALogP 3.88, HBA 5, HBD 0, PSA 56.49, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NCCCCC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N4CCC[C@H]4C(=O)N[C@@H](CO)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: AMDRYDGXCSRZCU-JAUKVJBHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins in presence of 4.4% HSA
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 5517.24
Compound (SMILES): COc1ncc(-c2ccc3nccc(/C(C)=C/C(=O)N(C)CCO)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: PBPMRYYZVXMZIH-SFQUDFHCSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of recombinant human N-terminal FLAG-tagged mTOR (1362 to end amino acids) using ULight-4E-BP1 as substrate incubated for 1 hr by LANCE Ultra assay
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 568.6, ALogP 4.24, HBA 7, HBD 2, PSA 121.72, QED 0.29
Compound (SMILES): CCCCNC1=C(C#N)C(=O)c2cccc3c(Sc4ccc(Br)cc4)ccc1c23
InChIKey: XZBIVEYODRPUMU-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Inhibition of FAM-Bim peptide binding to Bcl-xl (unknown origin) measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 463.4, ALogP 6.57, HBA 4, HBD 1, PSA 52.89, QED 0.42
Compound (SMILES): c1csc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cncc(CN7CCCCC7)c6)cc45)cc23)c1
InChIKey: MXMZAOORXOPJEZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 491.62, ALogP 6.28, HBA 6, HBD 2, PSA 86.38, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1cccc(Cl)c1)C(=O)NCC#N
InChIKey: QBRDBTFKFVEHCQ-ZDUSSCGKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 337.81, ALogP 2.42, HBA 4, HBD 2, PSA 91.22, QED 0.81
Compound (SMILES): COc1cccc(COc2ccc3c(CN4CCN(Cc5ccccc5)CC4)cc(=O)oc3c2)c1
InChIKey: YHBBWYZTWCSOGA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 pre-incubated for 10 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 470.57, ALogP 4.7, HBA 6, HBD 0, PSA 55.15, QED 0.35
Compound (SMILES): CNc1cc(C)nc(Nc2ccc(C)c(C3=CCNCCC3)c2)n1
InChIKey: YBKZQRANOVULPZ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of GLP (unknown origin)
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 323.44, ALogP 3.65, HBA 5, HBD 3, PSA 61.87, QED 0.8
Compound (SMILES): C[C@](O)(Cn1ccc(C(F)(F)F)n1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: UFQDJYUUEVLDSX-AWEZNQCLSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 406.29, ALogP 3.18, HBA 5, HBD 2, PSA 90.94, QED 0.76
Compound (SMILES): O=c1[nH]nc(-c2cccc(C3CC3)c2)o1
InChIKey: MYDQWZFSUDJBQW-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 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 202.21, ALogP 1.91, HBA 3, HBD 1, PSA 58.89, QED 0.81
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)CCC1CCN(CCNS(=O)(=O)c2ccc(NC(C)=O)cc2)CC1
InChIKey: KQTMTTCTCQVNRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig brain 5HT4 receptor in presence of serotonin incubated for 30 mins
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 537.08, ALogP 3.54, HBA 7, HBD 3, PSA 130.83, QED 0.3
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccco2)ccc1O
InChIKey: STLBSFWSUKEUPF-GQCTYLIASA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human liver cathepsin B using RR-AMC as substrate preincubated for 30 mins followed by substrate addition and further incubated for 30 mins under shaking condition by fluorescence assay
Measurement: IC50 = 20590 nM (pChEMBL 4.690000057220459)
Descriptors: MW 244.25, ALogP 2.89, HBA 4, HBD 1, PSA 59.67, QED 0.66