lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1
InChIKey: JSKFFLJMHYZDNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha using PI(4,5)P2:PS as substrate in presence of ATP by ADP-Glo assay
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 338.41, ALogP 3.6, HBA 6, HBD 1, PSA 61.08, QED 0.79
Compound (SMILES): O=C(c1ccc(Cn2cnnn2)cc1)N1CCCC(Nc2ccc3c(c2)OCO3)C1
InChIKey: MUPWGQBYOQOPLY-UHFFFAOYSA-N
Target: Insulin-like growth factor 2 mRNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZI8
Assay: Binding affinity to recombinant full-length human IGF2BP1 (unknown origin) assessed as dissociation constant by MST assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 406.45, ALogP 2.17, HBA 8, HBD 1, PSA 94.4, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N(Cc2ccc(S(N)(=O)=O)cc2)Cc2cccc(OCC(=O)O)c2)cc1
InChIKey: LOUVZWMFNVWAHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 546.67, ALogP 3.49, HBA 6, HBD 2, PSA 144.07, QED 0.4
Compound (SMILES): CCCCCCCCCCCCNC(=S)NCCCC[C@H](NS(C)(=O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O
InChIKey: DRQJTIKBBAGTFG-HJOGWXRNSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged Sirt2 (50 to 356 residues) expressed in Escherichia coli using r ETDKmyr as substrate
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 677.98, ALogP 1.2, HBA 7, HBD 9, PSA 233.42, QED 0.03
Compound (SMILES): Cc1ccc(N2CCN(Cc3cc(C)c(OC(C)(C)C(=O)O)c(C)c3)CC2)nc1
InChIKey: YRBVXUGCXHRUFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPARdelta transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.52, ALogP 3.57, HBA 5, HBD 1, PSA 65.9, QED 0.8
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cc5cnccc5[nH]4)cc3)cc2)n1
InChIKey: NAOYFKPOWCMSDM-WTYVLRPYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 561.65, ALogP 6.43, HBA 7, HBD 3, PSA 125.13, QED 0.2
Compound (SMILES): CN1CC(C)(C(O)(c2ccccc2)c2ccc(OC(F)(F)F)cc2)C1
InChIKey: DHCCENVMWQKDAG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells assessed as inhibition of channel current at holding potential of -80 mV by QPatch assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 351.37, ALogP 3.77, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(Cl)cc3)ncc21
InChIKey: STNHRFUPRYCOOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.83, ALogP 4.25, HBA 5, HBD 1, PSA 51.85, QED 0.77
Compound (SMILES): O=C(CSc1nc2sc3c(c2c(=O)n1-c1ccc(Cl)cc1)CCCC3)NNC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: RSHIHTOCBJCFPZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 642.51, ALogP 6.6, HBA 7, HBD 3, PSA 105.12, QED 0.13
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(NC2CCC(=O)NC2)n1
InChIKey: FHDFZZHXMTUWSL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 615.12, ALogP 5.94, HBA 8, HBD 3, PSA 135.2, QED 0.2
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)c(C)c1
InChIKey: HHAPAAFKKUAWAI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 352.44, ALogP 3.91, HBA 6, HBD 1, PSA 61.08, QED 0.77
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(C#N)c3)ncc21
InChIKey: VFYVDJWYYVNIBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.39, ALogP 3.47, HBA 6, HBD 1, PSA 75.64, QED 0.8
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)N[C@@H](C)CN4CC(F)(F)C4)n(C)n3)n2)c1
InChIKey: WWIUDNDAUFDMEU-INIZCTEOSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 = 3915 nM (pChEMBL 5.409999847412109)
Descriptors: MW 455.51, ALogP 3.31, HBA 7, HBD 2, PSA 87.97, QED 0.57
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3Cl)ncc21
InChIKey: XKNMREQQNZWUHD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.83, ALogP 4.25, HBA 5, HBD 1, PSA 51.85, QED 0.77
Compound (SMILES): COc1cc(/C=C2\SC(Nc3ccc(S(N)(=O)=O)cc3)=NC2=O)ccc1OCc1ccc(C)cc1
InChIKey: RFUNNAWGSBMBCL-UCQKPKSFSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonist activity at human PPAR delta by luciferase reporter gene assay
Measurement: EC50 = 48070 nM (pChEMBL 4.320000171661377)
Descriptors: MW 509.61, ALogP 4.31, HBA 7, HBD 2, PSA 120.08, QED 0.46
Compound (SMILES): Cc1c(Nc2cc(Cc3cccc(C(F)(F)F)c3)ccn2)cccc1C(=O)NCCO
InChIKey: SXAOESAPPDWTLZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at GPR52 (unknown origin) transfected in HTLA cells co-transfected with tango plasmid assessed as beta-arrestin recrutiment incubated for 20 hrs by luminescence based microbeta2 microplate counter
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 429.44, ALogP 4.47, HBA 4, HBD 3, PSA 74.25, QED 0.52
Compound (SMILES): Cc1cccc(C(C)C)c1N(C(=O)c1ccco1)C1CCN(CCc2ccccc2)CC1
InChIKey: TXHNISDUXLZFPJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as reduction in fentanyl-mediated increase in calcium utilization incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 430.59, ALogP 6.07, HBA 3, HBD 0, PSA 36.69, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(/N=C2\NC(=O)/C(=C3\C(=O)Nc4ccccc43)S2)cc1
InChIKey: QMJXAJVVIKYUSC-BUHFOSPRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 400.44, ALogP 1.55, HBA 6, HBD 3, PSA 130.72, QED 0.66
Compound (SMILES): Oc1cccc(N2[C@@H]3CC[C@H]2CN(CCCc2ccccc2)C3)c1
InChIKey: PEXKBSSCTUNEBX-BGYRXZFFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHO-K1 cells assessed as decrease in beta-arrestin 2 recruitment incubated for 90 mins by HitHunter cAMP analysis
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 322.45, ALogP 3.68, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): COc1cc2cc(C(=O)NCCC3CCN(Cc4ccccc4)CC3)[nH]c2cc1OC
InChIKey: MHFAWVHGIRXFHE-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 incubated for 2 hrs by FRET assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 421.54, ALogP 4.22, HBA 4, HBD 2, PSA 66.59, QED 0.57
Compound (SMILES): CC(C)c1ccccc1[C@@H]1CCCN1C1CC2(CCN(c3ccc(C(=O)NS(=O)(=O)c4ccc(NCC5C6COCC56)c([N+](=O)[O-])c4)c(Oc4cnc5[nH]ccc5c4)c3)CC2)C1
InChIKey: MNJAKJYYSKNZAU-JRLAMPGQSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Bcl-2/Bcl-X TR-FRET Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-X protein with its ligand in an assay based on Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) methodology. Recombinant human 0.05 nM Bcl-2/0.03 nM Bcl-X protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 0.1 μM for Bcl-2 assay, and 10 μM for Bcl-xl assay, 3-fold serially diluted, 10 points; or maximum concentration is 0.02 μM for Bcl-2 assay, and 2 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 mM potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK(FITC)INR-amide (0.5 nM for Bcl-2, 0.3 nM for Bcl-xl) and MAb Anti 6His Tb cryptate Gold were added to plate and further incubated at room temperature for 1 hour. The TR-FRET signals (337 nm-520 nm-490 nm) were read on BMG PHERAstar FSX instrument. The inhibition percentage of Bcl-2/Bcl-X interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the TR-FRET signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software. To improve the assay sensitivity and test more potent compounds in the present application, the bcl-2 concentration was reduced in method B.
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 860.05, ALogP 8.4, HBA 11, HBD 3, PSA 172.03, QED 0.08
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccnc4cc(OC)c(OC)cc34)c(F)c1)c(C)n2C
InChIKey: YIEKEILDJWQXRB-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of AURORA-A (unknown origin)
Measurement: IC50 = 192.4 nM (pChEMBL 6.71999979019165)
Descriptors: MW 541.58, ALogP 6.16, HBA 7, HBD 1, PSA 91.68, QED 0.27
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4ccc(OC)cc4)cs3)c(=O)oc12
InChIKey: MSDOAYTYSQZZOO-AFUMVMLFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 435.51, ALogP 5.16, HBA 8, HBD 1, PSA 85.95, QED 0.25
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(N2CCC3(CC2)CC(N2CCC[C@H]2c2ccccc2N2CCCC2)C3)cc1Oc1cnc2[nH]ccc2c1
InChIKey: CHZVBPKSQQFKHI-QLKFWGTOSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 G101V mutant (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 889.09, ALogP 8.41, HBA 12, HBD 3, PSA 175.27, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(CN3CCCC3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: OJTSXBUNPHOTHJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 826.98, ALogP 9.1, HBA 10, HBD 3, PSA 168.79, QED 0.07
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccc(O)c(O)c3)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: GGHSZWLIQBHZFW-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in CHO-K1 cells assessed as inhibition of beta-arrestin2 recruitment
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.35, ALogP 2.85, HBA 9, HBD 3, PSA 114.31, QED 0.36
Compound (SMILES): FC(F)(F)c1ccc(-c2nnc(NC3CCN(Cc4ccccc4)CC3)o2)cc1
InChIKey: DPLIAXFJOVTEMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 6 mins by Ellman's method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 402.42, ALogP 4.83, HBA 5, HBD 1, PSA 54.19, QED 0.66
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)nc3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: JIJQJTCIRDRTKM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.49, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4ccc5nccn5c4)cc3)cc2)n1
InChIKey: HENWOYNKEJWJFG-KDYSTLNUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of wildtype IDH1 (unknown origin) using DL-isocitrate as substrate incubated for 60 mins in presence of NADP by fluorescence microplate reader
Measurement: IC50 = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 561.65, ALogP 6.2, HBA 8, HBD 2, PSA 113.75, QED 0.23
Compound (SMILES): Cc1cc(C(O)(CO)C(F)F)ccc1-c1cnc(N)c(C(=O)N2CC[C@H](CO)C2)n1
InChIKey: SLERBLIGBIJZPR-SVZXGPMESA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q92569
Assay: Inhibition of human recombinant PI3Kgamma using phosphatidylinositol as substrate in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 422.43, ALogP 0.93, HBA 7, HBD 4, PSA 132.8, QED 0.54
Compound (SMILES): CN(C(=O)CCc1ccco1)[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5.Cl
InChIKey: WDMOCZYSSHJQAY-LHZVGHAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human DOR expressed in CHO cells assessed as dissociation constant incubated for 1.5 hrs by radioligand binding assay
Measurement: Kd = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 478.59, ALogP 3.01, HBA 6, HBD 2, PSA 86.38, QED 0.66
Compound (SMILES): Cc1cc(S(C)(=O)=O)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: UZBPFMOOYTVMLS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 61800 nM (pChEMBL 4.210000038146973)
Descriptors: MW 400.5, ALogP 3.31, HBA 7, HBD 1, PSA 85.99, QED 0.73
Compound (SMILES): Cc1oc2ncnc(Oc3ccc(NC(=O)c4cccn(-c5ccc(F)cc5)c4=O)cc3)c2c1-c1cccc(N)c1
InChIKey: IQIVRGUWXKHLHL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 211.2 nM (pChEMBL 6.670000076293945)
Descriptors: MW 547.55, ALogP 6.12, HBA 8, HBD 2, PSA 125.27, QED 0.24
Compound (SMILES): O=C(NC12CC3CC(CC(NCC(=O)N4Cc5ccc(F)cc5C4)(C3)C1)C2)OCCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: MAIFOHYNLBAWDL-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 637.67, ALogP 3.65, HBA 11, HBD 3, PSA 173.99, QED 0.15
Compound (SMILES): Cc1c(Oc2ncccc2-c2ccnc(N[C@H]3CCCNC3)n2)ccc(NS(=O)(=O)Cc2ccccc2)c1F
InChIKey: GYCMERFIKQCCQP-NRFANRHFSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of His-tagged IRE1alpha (G547 to L977 residues) (unknown origin) expressed in Sf9 cells preincubated with anti-His Europium labeled antibody for 1 hr prior to compound addition followed by tracer 236 addition and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 548.64, ALogP 4.88, HBA 8, HBD 3, PSA 118.13, QED 0.27
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(Nc2cccc(C#N)c2)n1)c1nccs1
InChIKey: RLGDSKZRWANGNL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase assay
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 468.55, ALogP 3.55, HBA 10, HBD 2, PSA 115.78, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1
InChIKey: WZYQUZBPWWOXML-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 365.44, ALogP 3.55, HBA 6, HBD 2, PSA 80.95, QED 0.74
Compound (SMILES): CC(C)c1cnn2c(NCc3ccc(NC(=O)C4(F)CC4)cc3)nc(NC3CCOCC3)nc12
InChIKey: SICVBGDJQNMSDS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of CDK4 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: IC50 = 3824 nM (pChEMBL 5.420000076293945)
Descriptors: MW 467.55, ALogP 3.89, HBA 8, HBD 3, PSA 105.47, QED 0.46
Compound (SMILES): C[C@@H](c1cnn(C(C)(C)C)c(=O)c1OCCN(CCO)CCO)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIKey: NDHJBWCRLCNYDS-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 570.63, ALogP 1.51, HBA 13, HBD 4, PSA 177.67, QED 0.21
Compound (SMILES): CN1CCC(n2nc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: KHLKLLMMPVSSQY-UHFFFAOYSA-N
Target: ADP-sugar pyrophosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKK9
Assay: Antagonist activity at N-terminal his6-tagged human recombinant NUDT5 (1 to 208 residues) expressed in Escherichia coli Rosetta (DE3) expressed in HEK293 cells incubated for 2 hrs by nanoBRET assay
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 400.49, ALogP 4.13, HBA 7, HBD 1, PSA 82.09, QED 0.55
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccc(O)cc3)ncc21
InChIKey: WAMCBWGRYTUJAO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 21300 nM (pChEMBL 4.670000076293945)
Descriptors: MW 324.38, ALogP 3.3, HBA 6, HBD 2, PSA 72.08, QED 0.73
Compound (SMILES): Cc1ccc(Cl)cc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: DYQWVFICPMBTPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 68100 nM (pChEMBL 4.170000076293945)
Descriptors: MW 356.86, ALogP 4.56, HBA 5, HBD 1, PSA 51.85, QED 0.75
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3C3CCCCC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: SQRNREQOWJGSKO-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 778.93, ALogP 8.44, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): Cc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCCC2)cc1
InChIKey: OYCZMMCPJBECLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 77630 nM (pChEMBL 4.110000133514404)
Descriptors: MW 322.41, ALogP 3.9, HBA 5, HBD 1, PSA 51.85, QED 0.8
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3-c2ccc(O)cc2)c(C)c1
InChIKey: PMBCEMXDAJTEQO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
Descriptors: MW 376.42, ALogP 3.49, HBA 7, HBD 2, PSA 81.31, QED 0.57
Compound (SMILES): Cc1[nH]c(/C=C2/C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@H](O)CN1CCOCC1
InChIKey: CTNPALGJUAXMMC-HKJBKDEOSA-N
Target: Serine/threonine-protein kinase tousled-like 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKI8
Assay: Inhibition of TLK1 (unknown origin)
Measurement: Kd = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 442.49, ALogP 1.69, HBA 5, HBD 4, PSA 106.69, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H](C(=O)NO)n2cc(CNS(=O)(=O)c3ccc(-c4ccccn4)s3)nn2)cc1
InChIKey: VCCACZUFRCVVFN-IBGZPJMESA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of ERAP1 (unknown origin) using L-AMC as substrate
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 514.59, ALogP 2.18, HBA 10, HBD 3, PSA 148.33, QED 0.22
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(OC)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: HLGVBJFVVZBNHG-HWWZFDGNSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 assessed as inhibition constant incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 66.3 nM (pChEMBL 7.179999828338623)
Descriptors: MW 417.51, ALogP 2.97, HBA 6, HBD 1, PSA 102.06, QED 0.75
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3ccc(O)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIKey: JVKOALQBVNHHEA-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in CHO-K1 cells assessed as inhibition of beta-arrestin2 recruitment
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 439.9, ALogP 2.5, HBA 8, HBD 2, PSA 94.08, QED 0.48
Compound (SMILES): CCOc1cccc2cc(/C(C)=N/Nc3nc(-c4cc5cccc(OCC)c5oc4=O)cs3)c(=O)oc12
InChIKey: QWJKLATVCVNJRT-WKULSOCRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 6 hrs by phenol red staining based stopped flow CO2 hydrase assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 517.56, ALogP 5.66, HBA 10, HBD 1, PSA 116.16, QED 0.16
Compound (SMILES): Cc1cc(C)c2c(n1)CN(C(=O)OC1CN(c3cccnc3)C1)C2
InChIKey: UFGSQHFGTPYQRA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation of rat muscarinic M4 receptor expressed in HEK293 cells in presence of EC20 concentration of acetylcholine by Glosensor cAMP assay
Measurement: EC50 = 50.4 nM (pChEMBL 7.300000190734863)
Descriptors: MW 324.38, ALogP 2.43, HBA 5, HBD 0, PSA 58.56, QED 0.85
Compound (SMILES): CCN1CCC(COC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3cc(OC)c(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3F)c2)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BZWGOQGBHNJGKQ-QOMJPPLOSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol-induced smooth muscle contraction in presence of propranolol
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 810.92, ALogP 4.91, HBA 11, HBD 6, PSA 182.68, QED 0.05
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1cc2cnc(-c3c(Cl)c(OC)cc(OC)c3Cl)cc2cn1
InChIKey: BDMABVNQSRTPAG-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of FGFR2 (unknown origin) by Z'-LYTE kinase assay
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 495.37, ALogP 6.49, HBA 6, HBD 2, PSA 85.37, QED 0.29
Compound (SMILES): COc1ccc(CCNc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2Cl)cc1OC
InChIKey: KKZNVFCHYSQUAY-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Antagonist activity at human GPR55 expressed in CHO-K1 cells assessed as inhibition of beta-arrestin2 recruitment
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 518.4, ALogP 3.46, HBA 9, HBD 1, PSA 92.31, QED 0.38
Compound (SMILES): O=C(NC12CC3CC(CC(NCC(=O)N4Cc5cc(F)c(F)cc5C4)(C3)C1)C2)OCCOCCNc1ccc([N+](=O)[O-])c2nonc12
InChIKey: GVJQCMMEJAOJIW-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 655.66, ALogP 3.79, HBA 11, HBD 3, PSA 173.99, QED 0.15
Compound (SMILES): CCCC(CCC)c1nc2c(Nc3ccc(C#CCCCCCCCCCN4CCNCC4)cc3)nc3ccccc3c2[nH]1
InChIKey: ODILYNJSRLDXHM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Positive allosteric modulation of human A3 adenosine receptor transfected in HEK293 cell membranes assessed as potentiation of 5-(2-chloro-6-((3-iodobenzyl)amino)-9H-purin-9-yl)-3,4-dihydroxy-N-methyltetrahydrofuran-2-carboxamide induced [35S]GTP-gammaS binding by measuring agonist pEC50 at 10 uM pretreated for 1 hr followed by agonist addition and measured after 2 hrs by liquid scintillation counting method (Rvb = 7.16 to 8.37 No_unit)
Measurement: EC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 592.88, ALogP 8.92, HBA 5, HBD 3, PSA 68.87, QED 0.09
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)CSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: RYSZEZFKNLPKJY-NUWKYFHMSA-N
Target: Methylcytosine dioxygenase TET2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6N021
Assay: Inhibition of N-terminal His-tagged recombinant human TET2 catalytic domain LCIdel mutant (D1129 to G1936 residues with Y1481 to N1843 replaced by 3 x GGGGS linker) expressed in Escherichia coli BL21 (DE3) using 5-methylcytosine as substrate preincubated for 10 mins followed by substrate and DNA-cofactor addition measured after 10 mins by Alphascreen assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 3322.82
Compound (SMILES): COc1cc(C(F)(F)F)c(OC)cc1[C@@H]1CCCNC1
InChIKey: NZKYTYHIERLZBG-SECBINFHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5-HT2CR expressed in HEK293 cells assessed as inhibition of 5-HT induced response incubated for 5 mins by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 289.3, ALogP 3.19, HBA 3, HBD 1, PSA 30.49, QED 0.93
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCC(N)CC2)c(C)c1
InChIKey: FABCVSJPWKPDCS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.48, ALogP 3.24, HBA 7, HBD 2, PSA 87.1, QED 0.72
Compound (SMILES): COc1c([C@H](C)n2nc(-c3cc(O)cc(F)c3)c3c(N)ncnc32)cnn(C(C)(C)C)c1=O
InChIKey: GBGRAQRKVVAFNU-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 453.48, ALogP 2.85, HBA 10, HBD 2, PSA 133.97, QED 0.48
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](n2cc(C3CC3)nn2)C(C)(C)C)cc1
InChIKey: VPVWYAMEFQFVQS-HFONSACISA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Inhibition of VHL (unknown origin)
Measurement: IC50 = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 536.7, ALogP 4.01, HBA 8, HBD 2, PSA 113.24, QED 0.47
Compound (SMILES): Cc1ccncc1CNC(=O)N1CC2CCC1CC2
InChIKey: AUTHUMGFKPEVCC-UHFFFAOYSA-N
Target: Sclerostin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BQB4
Assay: Binding affinity to SOST loop3 (unknown origin) by SPR analysis
Measurement: Kd = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 259.35, ALogP 2.47, HBA 2, HBD 1, PSA 45.23, QED 0.89
Compound (SMILES): Cc1cc(CN2CCN(Cc3ccc(C(F)(F)F)nc3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: WUJXPGGKLGIKPN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.52, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.66
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)n(C)c(=O)n3C2CCC(O)CC2)c(C)c1
InChIKey: PXBGXOTVTIPYRZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 382.46, ALogP 3.27, HBA 7, HBD 2, PSA 81.31, QED 0.72
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3C(F)(F)F)ncc21
InChIKey: OEDJZXQWRKIQMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.38, ALogP 4.61, HBA 5, HBD 1, PSA 51.85, QED 0.73
Compound (SMILES): CN1CCC[C@@H](OC(=O)[C@](O)(c2ccccc2)c2cccc(OCCCNC(=O)c3ccc(CNC[C@H](O)c4ccc(O)c5[nH]c(=O)ccc45)cc3)c2)C1
InChIKey: ZPWHCUCZMYCWNB-WFRZLGIJSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonist activity at M3 receptor in male albino Dunkin-Hartley guinea pig trachea assessed as inhibition of carbachol-induced smooth muscle contraction in presence of propranolol
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 734.85, ALogP 4.13, HBA 10, HBD 6, PSA 173.45, QED 0.07
Compound (SMILES): C[C@@]1(C(=O)O)C[C@H]1[C@H](N)C(=O)O.Cl
InChIKey: QWPZQJSGAWBTFK-WVADXRAYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Agonist activity at rat mGluR5 receptor expressed in HEK293 cells by IP-1 HTRF assay
Measurement: EC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)N3CCN(c4ccc(-c5c[nH]c(=O)[nH]c5=O)nn4)CC3)cc2Cl)cccc1-c1ccccc1
InChIKey: QSLZOQDWLLQVJT-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to recombinant human PD-L1 (1 to 238 residues) extracellular domain expressed in HEK293 cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 837.38, ALogP 6.88, HBA 10, HBD 2, PSA 160.54, QED 0.13
Compound (SMILES): CC1=C(C(=O)OCC2CCCCC2)C(c2ccc(OC(F)F)c(OCC3CC3)c2)N(C(=O)SCc2ccccc2)C(=O)N1
InChIKey: RILYOAAADBABEY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (580 to 919 residues) (unknown origin) using 3H-cGMP as substrate
Measurement: IC50 = 3539 nM (pChEMBL 5.449999809265137)
Descriptors: MW 614.71, ALogP 7.59, HBA 7, HBD 1, PSA 94.17, QED 0.26
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3cccc(S(C)(=O)=O)c3)ncc21
InChIKey: FUJOTELKFWFXSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 = 60200 nM (pChEMBL 4.21999979019165)
Descriptors: MW 386.48, ALogP 3, HBA 7, HBD 1, PSA 85.99, QED 0.74
Compound (SMILES): CCCNNC(=O)CCCCCCCn1cc(-c2cccnc2)nn1
InChIKey: ULYVQURTWGHWFS-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 5.43 nM (pChEMBL 8.270000457763672)
Descriptors: MW 344.46, ALogP 2.71, HBA 6, HBD 2, PSA 84.73, QED 0.46
Compound (SMILES): N#Cc1ccc2cc1OC/C=C\CNc1ncc(C(=O)Nc3ccncc3)c(n1)N2
InChIKey: KJAKRAMTCPYIKA-UPHRSURJSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.41, ALogP 3.1, HBA 8, HBD 3, PSA 124.85, QED 0.56
Compound (SMILES): Clc1ccccc1CN1CCC(Nc2c(-c3cc[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: PQXDDGQOGFWGIJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.93, ALogP 5.29, HBA 3, HBD 3, PSA 59.74, QED 0.42
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCc4ncc[nH]4)n(C)n3)n2)c1
InChIKey: FGHVBDLFGLDHNE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.46, ALogP 2.89, HBA 7, HBD 3, PSA 113.41, QED 0.46
Compound (SMILES): O=C(OC[C@H]1CCNC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: TYQHGVIOSQMKLI-MLBFCADUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-yohimbine from human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 423.56, ALogP 2.63, HBA 5, HBD 3, PSA 77.59, QED 0.66
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: FXGXOZWIJDJMRK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 451.49, ALogP 4.28, HBA 5, HBD 1, PSA 65.9, QED 0.71
Compound (SMILES): Cc1cc(C)cc(Nc2nccc(-c3cc(C(=O)NCCN(C)C)n(C)n3)n2)c1
InChIKey: IPCAXLDORTVHJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) incubated for 60 mins in presence of ATP by KinaseGlo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.5, ALogP 2.53, HBA 7, HBD 2, PSA 87.97, QED 0.64
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)c2cc3cnccc3[nH]2)cc1
InChIKey: AAJJDOFESDDARD-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of C-terminal His-tagged human HDAC3 (1 to 428 residues)/N-terminal GST tagged human NCOR2 (395 to 489 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 351.41, ALogP 2.14, HBA 4, HBD 4, PSA 98.91, QED 0.39
Compound (SMILES): CC(C)OC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: YOGYPEWXUXTNRO-BTSRZBPPSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-yohimbine from human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 382.5, ALogP 3.43, HBA 4, HBD 2, PSA 65.56, QED 0.78
Compound (SMILES): CC(Nc1nc(N)nc(N)c1C#N)c1cnn(Cc2ccccc2)c(=O)c1C1CCCC1
InChIKey: YHIQOPJTDUKVBC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.52, ALogP 2.95, HBA 9, HBD 3, PSA 148.53, QED 0.54
Compound (SMILES): CC(C)NC(=O)c1cnc2nc1Nc1ccc(Cl)c(c1)OC/C=C\CN2
InChIKey: MODGHJYWFVZJPD-ARJAWSKDSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.84, ALogP 3.37, HBA 6, HBD 3, PSA 88.17, QED 0.7
Compound (SMILES): O=C(OC1COC1)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O
InChIKey: ZLAVBRHRUPGPDJ-XEUUEJNQSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-yohimbine from human ADRA2A adrenergic receptor overexpressed in rat Chem-1 cells measured after 30 mins by microbeta2 liquid scintillation counting analysis
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 396.49, ALogP 2.42, HBA 5, HBD 2, PSA 74.79, QED 0.76
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3ncccc32)C(=O)O)c1F
InChIKey: DLJDTWYGOQOTKA-NSHDSACASA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of recombinant human Integrin alphaVbeta5 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 449.83, ALogP 0.82, HBA 6, HBD 4, PSA 146.18, QED 0.42
Compound (SMILES): Cn1cc(-c2oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c3c2-c2cccc(N3CCNCC3)c2)cn1
InChIKey: XZWGQOPSCIYJJG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) expressed in mouse BaF3 cells co-expressing TMEM assessed as inhibition of MER-driven cell proliferation incubated for 72 hrs by MTS assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 682.72, ALogP 6.03, HBA 11, HBD 2, PSA 132.34, QED 0.2
Compound (SMILES): COC(=O)c1ccc(COc2ccc(C3NCCc4c3[nH]c3ccccc43)cc2OC)cc1
InChIKey: WRCJYLMMBJKPMV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) using [3H]SAM as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by microbeta scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.52, ALogP 4.78, HBA 5, HBD 2, PSA 72.58, QED 0.42
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCCC3c3cccnc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XVVNSMJZMSLLSA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Bcl-2/Bcl-X Fluorescence Polarization Assay: Compounds disclosed herein were tested for blocking of Bcl-2/Bcl-xl protein with its ligand in an assay based on fluorescence polarization methodology. Recombinant human 2.7 nM Bcl-2/1.3 nM Bcl-xl protein was pre-incubated with a serial dilution of compounds disclosed herein (maximum concentration is 1 μM for Bcl-2 assay, and 10 μM or 1 μM for Bcl-xl assay, 3-fold serially diluted, 10 points) at room temperature for 0.5 hour in an assay buffer containing 20 ml potassium phosphate buffer, pH 7.5, 50 mM NaCl, 1 mM EDTA, 0.05% Tween-20, 0.01% BSA. Then the FITC labeled Bak peptide Ac-GQVGRQLAIIGDK (FITC)INR-amide (1 nM for Bcl-2, 0.82 nM for Bcl-xl) was added to plate and further incubated at room temperature for 0.5 h. The FP signals (485 nm-520 nm-520 nm) were read on BMG PHERAstar FS or BMG PHERAstar FSX instalment. The inhibition percentage of Bcl-2/Bcl-xl interaction with its ligand in presence of increasing concentrations of compounds was calculated based on the FP signals. The IC50 for each compound was derived from fitting the data to the four-parameter logistic equation by Graphpad Prism software.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 773.87, ALogP 7.62, HBA 11, HBD 3, PSA 181.68, QED 0.08
Compound (SMILES): O=C(NCc1ccccc1)c1cccn1Cc1ccc(F)cc1
InChIKey: VXFFYUHCHSZSQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2 receptor expressed in HEK293 cell membrane incubated for 90 mins by competition binding assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 308.36, ALogP 3.61, HBA 2, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=C1c2c(ccc(O)c2O)CN1Cc1ccc(O)cc1
InChIKey: JSQANPXZGIRGAG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase L (SINGLE PROTEIN), Bunyavirus La Crosse
UniProt: A5HC98
Assay: Inhibition of N-terminal His-tagged LACV cap-ENDO expressed in Escherichia coli BL21 Gold (DE3) using 6-FAM/BHQ-1-labeled 12mer poly(A) ssRNA as substrate preincubated for 15 mins followed by substrate addition measured for 20 mins by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 271.27, ALogP 1.96, HBA 4, HBD 3, PSA 81, QED 0.73
Compound (SMILES): Cn1c(=O)c2c(nc(NCCc3c[nH]c4ccccc34)n2Cc2ccc(Cl)cc2Cl)n(C)c1=O
InChIKey: XWQPUZATHISAHQ-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at human GPR55 expressed in CHO-K1 cells by beta-arrestin2 recruitment assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 497.39, ALogP 3.92, HBA 7, HBD 2, PSA 89.64, QED 0.37
Compound (SMILES): Cc1ncc(-c2cc(-c3ccc(S(=O)(=O)NCC(C)(C)O)cc3C)cnc2N)o1
InChIKey: WQCHPILKAPPVBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 3-kinase regulatory subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O00459
Assay: Inhibition of P13Kbeta (unknown origin) in the presence of ATP by scintillation proximity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.5, ALogP 2.65, HBA 7, HBD 3, PSA 131.34, QED 0.56
Compound (SMILES): CCCCC#Cc1nc2c(NC)nc(-c3cccs3)nc2[nH]1
InChIKey: APQUIKJRSHEWBU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 26.1 nM (pChEMBL 7.579999923706055)
Descriptors: MW 311.41, ALogP 3.66, HBA 5, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): COc1ccc2cc1OC/C=C\CNc1ncc(C(=O)NC(C)C)c(n1)N2
InChIKey: RIFZMWFVFITGGN-PLNGDYQASA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) by MCE assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 369.43, ALogP 2.73, HBA 7, HBD 3, PSA 97.4, QED 0.72
Compound (SMILES): Cn1c(=O)n(C2CCCC2)c2cc(Nc3ccccc3[N+](=O)[O-])ncc21
InChIKey: DXESCAFENSEZKK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human mTOR in presence of ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 353.38, ALogP 3.5, HBA 7, HBD 1, PSA 94.99, QED 0.57