lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1cn(CCNc2nonc2/C(=N/O)Nc2cccc(Br)c2)nn1)c1ccccn1
InChIKey: VKHVYEKNAOYHSG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 527.34, ALogP 2.11, HBA 11, HBD 4, PSA 168.27, QED 0.11
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(F)c2c(=O)n1CCCCCC(=O)NO
InChIKey: WMOGXHBOPOTASI-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 468.49, ALogP 2.83, HBA 9, HBD 4, PSA 150.71, QED 0.16
Compound (SMILES): O=C(c1ccc2ncc(-c3ccccn3)nc2c1)N1CCCCC1
InChIKey: CBCJBKOOJBXQGF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 318.38, ALogP 3.32, HBA 4, HBD 0, PSA 58.98, QED 0.73
Compound (SMILES): Cc1cc(C)c(C(=O)N2CCN(c3cncc4cn[nH]c34)CC2)nc1NC1CCN(c2ccccc2C#N)CC1
InChIKey: YLDJDXDYJDCIEK-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human MCF7 cells assessed as measuring phosphorylated S6K1 incubated for 2 hrs by AlphaLISA assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 535.66, ALogP 3.88, HBA 8, HBD 2, PSA 117.07, QED 0.4
Compound (SMILES): O=C(c1ccc2ncc(-c3ccc4[nH]ncc4c3)nc2c1)N1CCCCC1
InChIKey: WYLSQTYQLHJROB-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 357.42, ALogP 3.8, HBA 4, HBD 1, PSA 74.77, QED 0.59
Compound (SMILES): NC(=O)c1cccc(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)n2)c1
InChIKey: AISKRKKDXOVZCD-AWEZNQCLSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 431.29, ALogP 2.12, HBA 4, HBD 2, PSA 105.39, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(N3CCN(C)CC3)cc(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1
InChIKey: NPGDQBGTGSJTOD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full-length N-terminal His-tagged human c-Abl kinase (2 to 1130 residues) expressed in baculovirus expression system using Tk-substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 242.6 nM (pChEMBL 6.619999885559082)
Descriptors: MW 546.6, ALogP 6.22, HBA 6, HBD 2, PSA 73.39, QED 0.3
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2n1)[C@H]1CCCN1C(=O)C1(c2ccc(Cl)cc2)CCC1
InChIKey: HIRLAKYCCWZLLY-GOSISDBHSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(Biotin)-amide as substrate preincubated for 60 mins followed by substrate addition and measured by RapdiFire-MS/MS analysis
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 423.9, ALogP 3.66, HBA 4, HBD 2, PSA 90.98, QED 0.67
Compound (SMILES): O=c1c(-c2ccco2)nc2cnc(Nc3ccc(N4CCOCC4)cc3)nc2n1C1CCCC1
InChIKey: VMFHRXHYPSPINH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.52, ALogP 4.14, HBA 9, HBD 1, PSA 98.31, QED 0.48
Compound (SMILES): O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)Nc1cc(=O)[nH]c(=O)[nH]1
InChIKey: NHEYFOFIAUDUOY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using topoisomerase II treated decatenated kDNA as substrate incubated for 15 to 30 mins by agarose gel electrophoresis analysis
Measurement: IC50 = 1723 nM (pChEMBL 5.760000228881836)
Descriptors: MW 498.47, ALogP 0.31, HBA 8, HBD 4, PSA 160.6, QED 0.38
Compound (SMILES): C=C(N)c1ccn(CC(=O)N2CCC[C@H]2C(=O)Nc2cccc(Br)n2)n1
InChIKey: ZNQHLEVIOKHIJY-ZDUSSCGKSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 419.28, ALogP 1.6, HBA 6, HBD 2, PSA 106.14, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)[C@H](C)N1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: MGHQUQFYCDXKHU-INIZCTEOSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 459.01, ALogP 2.27, HBA 5, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2cccc(C(CCC3CC3)c3ccccc3)c2)c1
InChIKey: LVGPKQXQIQRVCT-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of purified human plasma kallikrein using H-D-Pro-Phe-Arg-pNA.2HCl as substrate measured after 3 mins by microplate reader analysis
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 518.58, ALogP 6.92, HBA 4, HBD 2, PSA 72.94, QED 0.25
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C
InChIKey: OUZPMRXAYLUSAK-BBOAGKTOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1614.06
Compound (SMILES): C[C@H](Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: CGZXQBNAWSMHFF-INIZCTEOSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 673.36, ALogP 5.3, HBA 10, HBD 1, PSA 135.26, QED 0.23
Compound (SMILES): N#Cc1c(NC(=O)CNc2n[nH]c3ncccc23)sc2c1CCCC2
InChIKey: IBVURLSKTNUMDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr in presence of ATP by Kinase-Glo Plus luminescence kinase assay
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 352.42, ALogP 2.82, HBA 6, HBD 3, PSA 106.49, QED 0.67
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(C2=CC3OC=NC3C=C2)[nH]1
InChIKey: PTTHXWHSGFRYLP-HNMULJTMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 493.65, ALogP 3.98, HBA 6, HBD 2, PSA 99.68, QED 0.45
Compound (SMILES): CCOc1ccc2c(c1)C(c1c[nH]cn1)=CN(C)C(=O)[C@@H]2C
InChIKey: BLPQMWXVHZTOMY-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 297.36, ALogP 2.77, HBA 3, HBD 1, PSA 58.22, QED 0.95
Compound (SMILES): CCC1(C)CN(c2ccc3oc(N)nc3c2)c2c(N)ncnc21
InChIKey: CEPOCJCCKQHPAE-UHFFFAOYSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A-431 cells assessed as phosphorylated S6RP level incubated for 3 hrs by HTRF assay
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 310.36, ALogP 2.6, HBA 7, HBD 2, PSA 107.09, QED 0.75
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2nc(C(C)=O)c(=O)n(C3CCCC3)c2n1
InChIKey: XOXVIZNYGNMVCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 4475 nM (pChEMBL 5.349999904632568)
Descriptors: MW 477.57, ALogP 3.01, HBA 10, HBD 1, PSA 105.48, QED 0.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN1CCN(S(=O)(=O)N2CCC(C)CC2)C[C@H]1C
InChIKey: FRYJNJTUMJQBEB-MRXNPFEDSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 459.01, ALogP 2.27, HBA 5, HBD 1, PSA 82.19, QED 0.71
Compound (SMILES): COc1ccc(-c2cnc3c(N4CCOCC4)snc3n2)cc1OC
InChIKey: DKRFSUDBMLWUTP-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to GAK (unknown origin) by KINOMEscan analysis
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 358.42, ALogP 2.61, HBA 8, HBD 0, PSA 69.6, QED 0.71
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)nc3c2C[C@@H]2COCCN32)cn1
InChIKey: KDKHUZABTIJMDY-GFCCVEGCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: In Vitro PI3K Alpha Binding Assay: N-terminally His-tagged PI3K alpha (Cat. No. PV4789; 0.49 mg/ml), Alexa Fluor® 647 labeled kinase Tracer 314 (Cat. No. PV6087), Biotin anti-His Tag antibody (Cat. No PV6089) and LanthaScreen® Eu-Streptavidin (Cat. No. PV5899) were purchased from Life Technologies. The 1× Kinase Buffer A consists of 50 mM HEPES pH 7.5, 10 mM MgCl2, 1 mM EGTA, and 0.01% (v/v) Brij-35 (Sigma Cat. No. B4184-100ML).A 4-fold serial dilution of each compound to be tested was prepared in DMSO (master dilution) in a 96-well polystyrene plate (Falcon Cat. No. 353072, flat bottom) with the highest concentration at 1000 μM and the lowest at 0.004 μM. The master dilution series were diluted further 33.3-fold into Kinase Buffer A by transferring 5 μl of each concentration of diluted compound to 162 μl Kinase Buffer A in a new 96-well plate resulting to a 3-fold serially compound dilution. Based on a Tracer 314 titration experiment a working concentration of 20 nM was chosen. Therefore a 60 nM Tracer 314 solution in Kinase Buffer A was prepared resulting in a 3-fold concentrated solution. A 3-fold concentrated kinase/antibody solution at 15 nM kinase, 6 nM antibody and 6 nM Eu-Streptavidin was prepared in Kinase Buffer A. Five μl of each 3× serially diluted compound were dispensed in a 384-well plate in duplicate. Then to each well 5 μl of 3× kinase/antibody mixture was added followed by the addition of 5 μl 3× Tracer 314 solution. After 1 h incubation at rt, time-resolved FRET was measured with a Synergy 4 multi-mode microplate reader (Biotek Instruments) using the following settings: 100 μs delay before data collection, 200 μs time for data collection, 10 measurements per data point. Emission filter: 665 nm/8 nm with sensitivity set to 163 and 620 nm/10 nm with sensitivity set to 135; Excitation filter: 340 nm/30 nm; Dichroic mirror 400 nm.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 355.4, ALogP 0.11, HBA 9, HBD 1, PSA 102.52, QED 0.8
Compound (SMILES): CC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc1cccc(F)c1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCNC(=S)Nc1ccc2c(c1)C(=O)OC21c2ccc(O)cc2Oc2cc(O)ccc21)C(N)=O)C(C)C
InChIKey: QBWRFKHHWQEROP-DJRMSAAUSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Binding affinity to PRMT5/MEP50 (unknown origin) assessed as dissociation constant by FITC- Competitive binding assay
Measurement: Kd = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 1539.57
Compound (SMILES): N.O=C(CS(=O)(=O)O)Nc1cnc2ncccc2c1
InChIKey: ABGALJBJIBRHQB-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged human LMW-PTP expressed in Escherichia coli BL21 using pNPP as substrate incubated for 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 267.27, ALogP 0.46, HBA 5, HBD 2, PSA 109.25, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(-c3cnn(C)c3)c(C(F)(F)F)c2)cc1Nc1cc(-c2cccnc2)ccn1
InChIKey: XSZFOXMZLHBTKW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of full-length N-terminal His-tagged human c-Abl kinase (2 to 1130 residues) expressed in baculovirus expression system using Tk-substrate preincubated for 5 to 10 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 528.54, ALogP 6.87, HBA 6, HBD 2, PSA 84.73, QED 0.25
Compound (SMILES): CCOc1cc(C)c(C(N)=O)cn1
InChIKey: WWMJKSZCEGPXPV-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 180.21, ALogP 0.89, HBA 3, HBD 1, PSA 65.21, QED 0.75
Compound (SMILES): C=CC(=O)N1CCN(c2cccc(-c3noc([C@@]4(C)CCCc5sc(N)c(C#N)c54)n3)c2)CC1
InChIKey: FVLFSLNPEJCKHQ-VWLOTQADSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to KRAS G12C mutant (unknown origin) assessed as inhibition constant incubated for 24 hrs by LC-MS analysis
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 474.59, ALogP 3.73, HBA 8, HBD 1, PSA 112.28, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CCCCN2C(=O)C2(c3ccc(Cl)cc3)CCCC2)cc1
InChIKey: YXBPOEXHSDSELG-JOCHJYFZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(Biotin)-amide as substrate preincubated for 60 mins followed by substrate addition and measured by RapdiFire-MS/MS analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 440.97, ALogP 5.18, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)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](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](C)C(N)=O
InChIKey: JHVUZGCGUCYAIA-HEDJEVLGSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells incubated for 30 mins and assessed as increase in cAMP accumulation measured by HTRF assay
Measurement: EC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 4455.96
Compound (SMILES): CCCCn1cnc2c(-c3ccc(OCC4CC4)c(Cl)c3)cnn2c1=O
InChIKey: ICQGZOXHTJUOFO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Positive allosteric modulator activity at mGluR2 receptor (unknown origin) assessed as glutamate-induced [35S]GTPgammaS binding
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 372.86, ALogP 3.8, HBA 6, HBD 0, PSA 61.42, QED 0.63
Compound (SMILES): CC(C)C[C@@H](CS(=O)(=O)NCc1ccc(Cl)cc1)NC(=O)OCc1ccccc1
InChIKey: RNSUWBBFTFIEPC-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 438.98, ALogP 4.1, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): Cn1cc(Cc2ccccc2Oc2ccccc2)c(-c2cc(Cl)nc(N)n2)n1
InChIKey: QALNWORRHDRXIW-UHFFFAOYSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PN6
Assay: Inhibition of human ADCY10 assessed as cAMP accumulation preincubated for 15 mins followed by substrate addition using alpha-32P labelled ATP as substrate by sequential chromatographic analysis
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 391.86, ALogP 4.5, HBA 6, HBD 1, PSA 78.85, QED 0.51
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AWSMBFNZGVAYFC-INDKGIEWSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 64.2 nM (pChEMBL 7.190000057220459)
Descriptors: MW 2145.57
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3cn(C)nc3cc2OC)[nH]1
InChIKey: LVBJLNXVNGDXNM-RPBOFIJWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 548.73, ALogP 5.18, HBA 7, HBD 2, PSA 105.14, QED 0.29
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CN(C)CCN(C)S(=O)(=O)N1CCC(C)CC1
InChIKey: OTLICZBBQTVWJG-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447, ALogP 2.13, HBA 5, HBD 1, PSA 82.19, QED 0.63
Compound (SMILES): O=C(c1ccc2c(=O)[nH]c(-c3ccccc3)nc2c1)N1CCCCC1
InChIKey: KTHDCLLFUXPSOA-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 333.39, ALogP 3.22, HBA 3, HBD 1, PSA 66.06, QED 0.78
Compound (SMILES): Brc1cc(NC[C@H]2CCCN2)c2cn[nH]c2c1
InChIKey: WSPZPKBHPTXVAJ-SECBINFHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 (12 to 403 aa) expressed in Escherichia coli Transetta (DE3) by nanodrop 2000c spectrophotometric analysis
Measurement: IC50 = 56450 nM (pChEMBL 4.25)
Descriptors: MW 295.18, ALogP 2.49, HBA 3, HBD 3, PSA 52.74, QED 0.82
Compound (SMILES): COc1ccc(-c2cnc3c(-c4ccccc4)cnn3c2)cc1OC
InChIKey: SROJXRFDGZDDJC-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to GAK (unknown origin) by KINOMEscan analysis
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 331.38, ALogP 4.08, HBA 5, HBD 0, PSA 48.65, QED 0.57
Compound (SMILES): Cc1c(C(N)=O)cnc2c1CCN2
InChIKey: MVJNPRRTTWWBGF-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 177.21, ALogP 0.46, HBA 3, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)C(c1ccncc1)=CN(C)C(=O)C2C
InChIKey: YQEZEDBEWDLLMS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.45, ALogP 2.84, HBA 4, HBD 0, PSA 67.34, QED 0.85
Compound (SMILES): CC[C@@H](C)[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@@H](C(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QYPBXKZFYSYCGY-LDWPKVHFSA-N
Target: Nectin-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96NY8
Assay: Displacement of tracer from C-terminal FLAG-tagged human Nectin-4 (32 to 349 residues) expressed in baculovirus infected sf9 cells assessed as inhibition constant measured at 5 to 10 mins interval for 60 mins by fluorescence polarization assay
Measurement: Ki = 38.6 nM (pChEMBL 7.409999847412109)
Descriptors: MW 2131.54
Compound (SMILES): COc1ccc(Cl)cc1NC(=O)CC1CCN(S(=O)(=O)N2CCC(C)CC2)CC1
InChIKey: SWYWEMFGMBRPAC-UHFFFAOYSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Activation of wild-type human Slack expressed in HEK293 cells measured by thallium flux assay
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 444, ALogP 3.37, HBA 4, HBD 1, PSA 78.95, QED 0.73
Compound (SMILES): C[C@H]1C(=O)N(C)C=Cc2ccccc21
InChIKey: YSRQSFSJQWPTEK-SECBINFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD2 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 187.24, ALogP 2.23, HBA 1, HBD 0, PSA 20.31, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)[C@H]2CCCN2C(=O)C2(c3ccc(Cl)cc3)CCCCC2)cc1
InChIKey: LTQKMVKIHFXLAU-JOCHJYFZSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of full-length P300 (unknown origin) using ARTKQTARKSTGGKAPRKQLAGG-K(Biotin)-amide as substrate preincubated for 60 mins followed by substrate addition and measured by RapdiFire-MS/MS analysis
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 440.97, ALogP 5.18, HBA 3, HBD 1, PSA 58.64, QED 0.7
Compound (SMILES): O=C(c1ccc2ncc(-c3cccnc3)nc2c1)N1CCCCC1
InChIKey: XRCIDPAXSCFUAI-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: Inhibition of 15-PGDH (unknown origin) using NAD as substrate measured for 3.5 mins
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 318.38, ALogP 3.32, HBA 4, HBD 0, PSA 58.98, QED 0.73
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(Cl)c2c(=O)n1Cc1ccc(C(=O)NO)s1
InChIKey: MPGKGVSXJILIMG-VIFPVBQESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) measured by fluorescence based assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 511.96, ALogP 2.28, HBA 12, HBD 5, PSA 197.86, QED 0.19
Compound (SMILES): Oc1ccc(/C=N/Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c(O)c1
InChIKey: PAVYNXVAYPYRFY-OEAKJJBVSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Binding affinity to DDX3X (unknown origin) assessed as inhibition constant
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 413.44, ALogP 4.22, HBA 9, HBD 5, PSA 127.58, QED 0.23
Compound (SMILES): COC(=O)c1ccc(C)c(CNC(=O)N2CCC[C@H]2C(=O)Nc2cccc(OC(F)(F)F)c2)c1
InChIKey: SADJFWICUUZDLY-IBGZPJMESA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of human complement factor D using Z-L-Lys-SBzl hydrochloride as substrate preincubated for 15 mins followed by substrate addition and measured by colorimetric method based esterolytic assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 479.46, ALogP 3.99, HBA 5, HBD 2, PSA 96.97, QED 0.61
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCNC(=O)CCc2cccc(-c3ccc4nc(-c5cccnc5N)n(-c5ccc(C6(N)CCC6)cc5)c4n3)c2)C(C)(C)C)cc1
InChIKey: XYGBNRINQSQNJG-IQDHSYJRSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin) preincubated for 20 mins followed by [33P]-ATP addition measured after 120 mins by hotspot kinase assay
Measurement: IC50 = 798 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1114.47
Compound (SMILES): Cc1n[nH]c(C)c1Cc1sc2c(c1C(=O)N1C[C@@H](O)CO1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: ISIVOJWVBJIOFM-CYBMUJFWSA-N
Target: Monocarboxylate transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P53987
Assay: Inhibition of MCT1 in rat erythrocytes
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 461.54, ALogP 1.1, HBA 9, HBD 2, PSA 122.45, QED 0.59
Compound (SMILES): CNc1cc(OC)c(C(N)=O)cn1
InChIKey: OJYPVQZFBZQMHI-UHFFFAOYSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of human NNMT measured after 20 mins by luminescence based methyltransferase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 181.19, ALogP 0.23, HBA 4, HBD 2, PSA 77.24, QED 0.7
Compound (SMILES): CCOC(=O)C1=C(O)C(=O)N(c2nc3ccc(C)cc3s2)C1c1ccccc1-c1ccccc1
InChIKey: RCRDDYVAETVSSX-UHFFFAOYSA-N
Target: UDP-N-acetylglucosamine 1-carboxyvinyltransferase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A749
Assay: Inhibition of wild type his tagged Escherichia coli K12 MurA using UDP-N-acetylglucosamine as substrate preincubated with substrate for 30 mins prior to compound addition for 15 mins followed by DTT and PEP addition and measured after 30 mins by malachite green based microplate reader analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 470.55, ALogP 5.73, HBA 6, HBD 1, PSA 79.73, QED 0.38
Compound (SMILES): COc1cccc2[nH]cc(C[C@H]3CCCN3C)c12
InChIKey: XVPAPIVKCKOBKH-GFCCVEGCSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: i. Prepare the assay buffer following the table below;Reagent ConcentrationTris 50 mMCaCl2  4 mMBSA 0.1% (w/v)Adjust pH to 7.4 followed by 0.2 μM sterile filtrationii. Preparation of 8 doses of reference and exemplary test compounds starting from 10 mM stock solution as requested by 5-fold serial dilutions with 100%;iii. Prepare (v/v) DMSO: a. Add 50 μl/well of 0.5% (v/v) PEI to UniFilter-96 GF/B plates. Seal the plates and incubate at 4° C. for 3 hrs; b. After incubation, wash the plates 3 times with ice-cold wash buffer (50 mM Tris, pH7.4);iv. Preparation of assay plates: a. Dilute cell membrane with assay buffer and add 330 μl/well to 96 round deep well plates to reach a concentration of 20 μg/well; b. Prepare 8 concentrations of reference or exemplary test compounds and add 110 μl/well to 96 round deep well plates; c. Dilute [3H]-ketanserin with assay buffer to 5 nM (5× final concentration) and add 110 μl/well to 96 round deep well plates.v. Centrifuge the plate at 1000 rpm for 30 secs and then agitate at 600 rpm, R.T. for 5 min.vi. Seal the plates and incubate the plate at 27° C. for 90 min.vii. Stop the incubation by vacuum filtration onto GF/B filter plates followed by 4 times washing with ice-cold wash buffer (50 mM Tris, pH7.4).vii. Dry the plates at 37° C. for 45 min.ix. Seal the filter plates and add 40 μl/well of scintillation cocktail.x. Read the plate by using a Microbeta2 microplate counter.
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 244.34, ALogP 2.81, HBA 2, HBD 1, PSA 28.26, QED 0.9
Compound (SMILES): COc1ccc(Cc2ccncc2)nc1-c1cccc(Cl)c1
InChIKey: NEGSJTRKFMSQMR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human PDE4B1 S133D mutant by coupled enzyme based fluorescence analysis
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 310.78, ALogP 4.4, HBA 3, HBD 0, PSA 35.01, QED 0.72
Compound (SMILES): OCc1cn(Cc2ccc(-c3noc(-c4ccc(OCCF)c(C(F)(F)F)c4)n3)cc2)nn1
InChIKey: DCPOKPSFSZPLMQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: In Vitro Binding Assay: Newly synthesized compounds were first evaluated for binding potency toward S1P1 by a [32P]S1P competitive binding assay following published procedure (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9), and using S1P as a reference compound. [32P]S1P was first prepared by incubating sphingosine and [γ-32P]ATP with sphingosine kinase 1 as previously reported (J. Rosenberg, H. Liu, Z. Tu, A practical process for the preparation of [32P]S1P and binding assay for S1P receptor ligands, Appl. Radiat. Isot. 102 (2015) 5-9). [32P]S1P was dissolved in DMSO, and then diluted in the assay buffer (50 mM HEPES-Na with 5 mM MgCl2, 1 mM CaCl2, and 0.5% fatty acid-free bovine serum albumin, pH=7.5). Compounds were dissolved in DMSO and diluted to different concentrations with assay buffer, followed by adding commercial cell membranes expressing recombinant human S1P receptors (1, 2, 3, 4, and 5) in the assay buffer at room temperature in 96-well plate. [32P]S1P solution was then added to give a final volume of 150 μL containing 0.1 nM of [32P]S1P and 1 μg of membrane protein per well. Competitive binding was performed for 60 min at room temperature and terminated by collecting the membranes onto 96-well glass fiber (GF/B) filtration plates (Millipore, Billerica, Mass.). Each filter was washed with 200 μL of assay buffer for five times. The filter bound radionuclide was measured by a Beckman LS3801 scintillation counter using Cherenkov counting. The reported IC50 values were calculated using the 4 parameter equation, least-square non-linear regression curve-fit, with GraphPad Prism software (GraphPad Software, Inc). Each assay was repeated at least three times with duplicate wells for each compound; the reported values (mean±SD, nM) are calculated from the average of all assays. Assays for compounds which showed no activity (IC50>1000 nM) were only repeated twice.
Measurement: IC50 = 9.65 nM (pChEMBL 8.020000457763672)
Descriptors: MW 463.39, ALogP 3.9, HBA 8, HBD 1, PSA 99.09, QED 0.4
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3c(F)cc(C(C)(C)O)cc3n([C@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: ZMJWBITUOGFUHE-GDLZYMKVSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: TR-FRET Assay: All assay components were dissolved in buffer composition 20 mM Hepes pH 7.5, 150 mM NaCl, 5 mM DTT, 0.005% Tween 20, and 100 ug/ml BSA for BRD4 (1-477 and 44-460). The final concentrations of the bromodomain proteins are 1.6 nM BRD4(44-168), 1 nM BRD4(333-460), and 1 nM BRD4(1-477 or 44-460), and the fluorescent probe molecule is 100 nM, 50 nM, and 7.5 nM respectively. All proteins were biotinylated. A streptavidin labeled with terbium cryptate (Cisbio SA-Tb) was used as detection, and pre-mixed with the bromodomain protein at a final concentration of 0.2 nM. In some instances for BRD4 (44-460), anti-His terbium cryptate was used as a detection. 7.5 nl of dose-responsed test compound or dmso vehicle (0.0375%) was pre-spotted in a black Corning 384 well plate and 10 ul each of bromodomain/detection reagent and fluorescent small molecule solution were added to the plate, and the reaction incubated for 60 min at room temperature. Plates were then read on EnVision plate reader, (λex=340 nm, acceptor λEm=520 nm, and donor λEm=615 nm, LANCE D400 mirror). Time resolved fluorescence intensity measurements were made at both emissions, and the ratio of acceptor/donor was calculated and used for data analysis.
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 513.62, ALogP 5.68, HBA 7, HBD 1, PSA 77.99, QED 0.33
Compound (SMILES): COc1ccc(Cl)c(C(=O)NCC23CC4(F)CC(F)(CC(F)(C4)C2)C3)c1
InChIKey: DWSQAAMUNCFYTG-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 387.83, ALogP 4.57, HBA 2, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): Fc1cccc2[nH]cc(C[C@H]3CCCN3)c12
InChIKey: ADTCECGWXGSQEV-SNVBAGLBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Radioligand Binding Assay: i. Prepare the assay buffer following the table below;Reagent ConcentrationTris 50 mMCaCl2  4 mMBSA 0.1% (w/v)Adjust pH to 7.4 followed by 0.2 μM sterile filtrationii. Preparation of 8 doses of reference and exemplary test compounds starting from 10 mM stock solution as requested by 5-fold serial dilutions with 100%;iii. Prepare (v/v) DMSO: a. Add 50 μl/well of 0.5% (v/v) PEI to UniFilter-96 GF/B plates. Seal the plates and incubate at 4° C. for 3 hrs; b. After incubation, wash the plates 3 times with ice-cold wash buffer (50 mM Tris, pH7.4);iv. Preparation of assay plates: a. Dilute cell membrane with assay buffer and add 330 μl/well to 96 round deep well plates to reach a concentration of 20 μg/well; b. Prepare 8 concentrations of reference or exemplary test compounds and add 110 μl/well to 96 round deep well plates; c. Dilute [3H]-ketanserin with assay buffer to 5 nM (5× final concentration) and add 110 μl/well to 96 round deep well plates.v. Centrifuge the plate at 1000 rpm for 30 secs and then agitate at 600 rpm, R.T. for 5 min.vi. Seal the plates and incubate the plate at 27° C. for 90 min.vii. Stop the incubation by vacuum filtration onto GF/B filter plates followed by 4 times washing with ice-cold wash buffer (50 mM Tris, pH7.4).vii. Dry the plates at 37° C. for 45 min.ix. Seal the filter plates and add 40 μl/well of scintillation cocktail.x. Read the plate by using a Microbeta2 microplate counter.
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 218.27, ALogP 2.6, HBA 1, HBD 2, PSA 27.82, QED 0.8
Compound (SMILES): COc1cc2c(cc1OC)[C@@H](C)C(=O)N(C)CC2
InChIKey: PREGEFBQCOFCDI-SECBINFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 249.31, ALogP 1.82, HBA 3, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)[nH]1
InChIKey: ATMXJCYXICJPMG-FTJBHMTQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 < 1.5 nM (pChEMBL 8.824000358581543)
Descriptors: MW 545.73, ALogP 5.76, HBA 6, HBD 2, PSA 100.21, QED 0.28
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc(-c3cnccn3)cc2)[nH]1
InChIKey: DDCDBKDXBVPBNH-FTJBHMTQSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infected Sf9 cells using BML-KI104 as substrate preincubated for 3 hrs followed by substrate addition measured after 60 mins by modified FLUOR DE LYS assay
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 528.7, ALogP 5.35, HBA 6, HBD 2, PSA 103.87, QED 0.31
Compound (SMILES): CCN(CC)C(=O)OC1C[N+]2(C)CCC1CC2.[I-]
InChIKey: JFMYUDULPYCQHL-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Binding affinity to human BChE assessed as inhibition constant
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 241.35, ALogP 1.7, HBA 2, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): NC(=O)c1nn(CC(=O)N(CC(=O)NCc2cccc(Cl)c2F)C2CCC2)c2ccccc12
InChIKey: HVVSQDVEIWRGRJ-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Factor D Esterolytic Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 471.92, ALogP 2.63, HBA 5, HBD 2, PSA 110.32, QED 0.53
Compound (SMILES): C[C@@H](Oc1cc(NC(=O)c2cn(CCN3CCC(N4CCOCC4)CC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)cncc1Cl
InChIKey: FICZVIYFMGFZHX-HXUWFJFHSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 756.49, ALogP 5.77, HBA 11, HBD 1, PSA 138.5, QED 0.2
Compound (SMILES): Cc1ccccc1Oc1cc(-n2c(=O)cc(C(F)(F)c3ccccc3)[nH]c2=O)c2ccccc2c1Cl
InChIKey: ORZQWCVWJWOYDJ-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P54687
Assay: Inhibition of N-terminal his-tagged human recombinant BCAT1 expressed in Escherichia coli BL21(DE3) cells using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 504.92, ALogP 6.57, HBA 4, HBD 1, PSA 64.09, QED 0.29
Compound (SMILES): Nc1nc(Cl)cc(-c2nn(C(F)F)cc2Cc2ccccc2OCCN2CCO[C@H](CO)C2)n1
InChIKey: MEYPLPIGBQTXRY-INIZCTEOSA-N
Target: Adenylate cyclase type 10 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z286
Assay: Inhibition of rat ADCY10 overexpressed in rat 4-4 cells assessed as IBMX stimulated cAMP accumulation preincubated for 10 mins followed by IBMX stimulation and measured after 5 mins by ELISA
Measurement: IC50 = 22.9 nM (pChEMBL 7.639999866485596)
Descriptors: MW 494.93, ALogP 2.63, HBA 9, HBD 2, PSA 111.55, QED 0.44
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(NCCN3CCN(Cc4ccccc4)CC3)cc2)S1
InChIKey: AZMTUNCJEURLEA-LTGZKZEYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 422.55, ALogP 3.24, HBA 6, HBD 2, PSA 64.68, QED 0.67
Compound (SMILES): CNC(=O)Oc1cccc2c1CCC1C2CCN1CCC1CCCCC1
InChIKey: HUGQDDJXYKRDAL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to Muscarinic acetylcholine receptor M1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 657 nM (pChEMBL 6.179999828338623)
Descriptors: MW 356.51, ALogP 4.48, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)N[C@H](CCC(=O)NCCCC[C@H](NC(=O)[C@H](CO)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](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)C(=O)O
InChIKey: NGNNHAHUZWYOIE-JRQCUXSVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells incubated for 30 mins and assessed as increase in cAMP accumulation measured by HTRF assay
Measurement: EC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 4631.15
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)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](Cc1ccc(O)cc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: ISGQIOVOEGXEEH-KXWCLILNSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human GCGR expressed in HEK293 cells incubated for 30 mins and assessed as increase in cAMP accumulation measured by HTRF assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 4348.76
Compound (SMILES): CCCOc1cc(C#N)c(Oc2ccccc2C)cc1-n1c(=O)cc(C(F)(F)F)[nH]c1=O
InChIKey: SAKQWDAVBATSMP-UHFFFAOYSA-N
Target: Branched-chain-amino-acid aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O15382
Assay: Inhibition of human recombinant BCAT2 using leucine and alpha-KG as substrate in presence of NADH by fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 445.4, ALogP 4.31, HBA 6, HBD 1, PSA 97.11, QED 0.61
Compound (SMILES): CN(CC(=O)NCc1cccc(Cl)c1F)C(=O)Cn1nc(C(N)=O)c2ccccc21
InChIKey: HHBSJSHYEWYHKN-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Factor D Esterolytic Assay: An established esterolytic assay for the measurement of Factor D activity and inhibition of Factor D activity was used (Kam, C. M.; McRae, B. J.; Harper, J. W.; Niemann, M. A.; Volanakis, J. E.; Powers, J. C. Human complement proteins D, C2, and B Active site mapping with peptide thioester substrates. J Biol. Chem. 1987, 262, 3444-3451). For this assay Z-Lys-SBzl, 1.29 mM (Kim, S.; Narayana, S. V. L; Volanakis, J. E. Mutational analysis of the substrate binding site of human complement Factor D. Biochemistry. 1994, 33, 14393-14399) was used as the substrate for Factor D (104 mM). Hydrolysis of this compound by Factor D liberated a free sulfhydryl group which is then reacted with 5,5′-dithiobis(2nitrobenzoic acid) producing an intense yellow color (Habeeb, A. F. S. A. Reaction of protein sulfhydryl groups with Ellman's Reagent. Methods in Enzymol. 1976, 25, 457-464). The assays were performed in 96 well microtiter plates and rates of hydrolysis were monitored at 405 nm on a Biotek Synergy H1 plate reader. Hydrolysis rates were reported as change in mOD/min. The assay was conducted in 100 mM HEPES, 500 mM NaCl, pH 7.5 containing 10% DMSO in a final volume of 50 μL per well.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.86, ALogP 1.7, HBA 5, HBD 2, PSA 110.32, QED 0.59
Compound (SMILES): CC(Oc1cc(NC(=O)c2cn(CCN3CCOCC3)c3cc(Br)c(C=O)nc23)ncc1C#N)c1c(Cl)ccc(F)c1Cl
InChIKey: GEPOJFLYFUAKKO-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 690.36, ALogP 6.05, HBA 9, HBD 1, PSA 122.37, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)CC(=O)N(C)C=C2
InChIKey: SNBSBSFGIKHBLT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) measured by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 233.27, ALogP 1.69, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C(\C)[C@@H](OCCSCCSCCO)C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N3CCCC[C@H]3C(=O)O2)CC[C@H]1O
InChIKey: FFLDLTVATCIHHJ-SJLQVODTSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 (unknown origin)
Measurement: IC50 >= 100 nM (pChEMBL 7)
Descriptors: MW 1064.46
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc4nc(-c5ccco5)c(=O)n(C5CCCC5)c4n3)cc2)CC1
InChIKey: QYSFRTVPLXILIJ-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/cyclin D1 (unknown origin)
Measurement: IC50 = 940.1 nM (pChEMBL 6.03000020980835)
Descriptors: MW 485.59, ALogP 4.45, HBA 9, HBD 1, PSA 92.32, QED 0.43
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OCCCCSC(=S)N3C(C)CCCC3C)ccc12
InChIKey: IKYVMKQIWKXWDL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured upto 20 mins by Amplex red assay
Measurement: IC50 = 5850 nM (pChEMBL 5.230000019073486)
Descriptors: MW 454.06, ALogP 6.19, HBA 5, HBD 0, PSA 42.68, QED 0.29
Compound (SMILES): CC[C@H](CC(=O)c1cc2cc(OC)c(OC)cc2[se]1)C(=O)O
InChIKey: BWQHPFYQJHFPHN-SECBINFHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to recombinant human STING H232 variant expressed in Escherichia coli BL21 (DE3) assessed as dissociation constant by multicycle SPR analysis
Measurement: Kd = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 369.28