lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCSC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: DPRRRPISZZAPRW-HZBPPLAJSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll assessed as induction of Galpha12 effector (PDZ-RhoGEF) to the cell membrane incubated for 5 mins by BRET assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 3865.71
Compound (SMILES): CC1CCCN(CCCCCCOc2ccc3oc4ccccc4c(=O)c3c2)C1
InChIKey: ORWWEFNRIIMKFU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using BTCI as substrate incubated for 5 mins followed by substrate addition and measured after 5 mins by spectrophotometric based Ellman's method
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 393.53, ALogP 5.62, HBA 4, HBD 0, PSA 42.68, QED 0.37
Compound (SMILES): CNc1cccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)c1
InChIKey: PHEGDBVVFIATGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Biased agonist activity at human 5-HT1A receptor stably expressed in CHO-K1 cells assessed as increase in ERK1/2 phosphorylation after 15 mins by Alphalisa assay
Measurement: EC50 = 0.07413 nM (pChEMBL 10.130000114440918)
Descriptors: MW 437.92, ALogP 4.13, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CN(C)c1ccc(/C=N/c2c(C#N)c(-c3ccc(Cl)cc3)cn2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: BDHGVECRVCWGHB-OKCVXOCRSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 2717.4 nM (pChEMBL 5.570000171661377)
Descriptors: MW 504.02, ALogP 5.13, HBA 6, HBD 1, PSA 104.48, QED 0.37
Compound (SMILES): Cc1cc(-c2ccc(C#N)cc2)cc(C)c1[C@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: XUQMYSDQQXQODI-AREMUKBSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of reverse transcriptase Y181C mutant in HIV-1 3B infected in human MT4 cells assessed as reduction in virus-induced cytopathic effect incubated for 5 days by MTT assay
Measurement: EC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 431.5, ALogP 5.33, HBA 6, HBD 2, PSA 105.62, QED 0.44
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccccc3)c(C3CC3)nc21
InChIKey: SXOVPDSRBVJYOK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in HEK293 cells assessed as potentiation of dopamine-induced cAMP accumulation by measuring dopamine EC50 at 50 uM measured after 30 mins by HitHunter assay (Rvb = 214 nM)
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 343.39, ALogP 3.12, HBA 5, HBD 0, PSA 56.89, QED 0.53
Compound (SMILES): Cc1c(C(=O)/C=C/NCCc2ccc(S(N)(=O)=O)cc2)sc2nc3ccccc3n12
InChIKey: VQVZORQMEMBMHD-ACCUITESSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 preincubated for 15 mins prior to testing by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 440.55, ALogP 3.03, HBA 7, HBD 2, PSA 106.56, QED 0.26
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1Cl)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: VIQWFQHYSVMVGC-ZACQAIPSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells preincubated for 2 hrs followed by IFNgamma stimulation and measured after 18 hrs by
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.92, ALogP 6.12, HBA 2, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): CN(C)CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)c1cc([N+](=O)[O-])ccc1F
InChIKey: OUBJQRPJFFVNON-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 542.93, ALogP 5.41, HBA 8, HBD 2, PSA 122.52, QED 0.21
Compound (SMILES): CN1C(=O)c2ccccc2Oc2cc(N[C@H]3CC[C@H](O)CC3)ncc21
InChIKey: YOSFKTZILAAWFE-JOCQHMNTSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of recombinant human ERK5 using myelin basic protein as substrate by [gamm33P]ATP based HotSpot radiometric assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.4, ALogP 3.18, HBA 5, HBD 2, PSA 74.69, QED 0.88
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)c3ccc(Cl)cc3)o2)cc1
InChIKey: BHNXTKCFFPDUNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 1318 nM (pChEMBL 5.880000114440918)
Descriptors: MW 409.88, ALogP 3.01, HBA 7, HBD 1, PSA 116.15, QED 0.49
Compound (SMILES): NC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCC1CCN(Cc2ccccc2)CC1
InChIKey: YWWSWOHOMIZEMH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholineiodide as substrate incubated for 10 mins by Ellman's method
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 505.64, ALogP 4.33, HBA 7, HBD 2, PSA 110.44, QED 0.42
Compound (SMILES): Cn1nc(-c2ccc(OCC3C[C@H]4CC[C@@H](C3)N4)c(F)c2)c2cnc(N)nc21
InChIKey: DSWZHRVQJSIDFD-QXMXGUDHSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC assessed as inhibition of ssRNA40-induced IFNalpha production
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 382.44, ALogP 2.66, HBA 7, HBD 2, PSA 90.88, QED 0.72
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)c1ccc(NC2=C(Cl)C(=O)c3ccccc3C2=O)cc1
InChIKey: OSHIKSNZQWLEJY-UHFFFAOYSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity 20S proteasome beta subunit 2 of human MCF7 cells using fluorogenic substrate Boc-LRR-AMC after 1 hr by fluorescence analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 447.83, ALogP 4.79, HBA 6, HBD 2, PSA 118.41, QED 0.43
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)CSSC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC1=O
InChIKey: GVNXNINJEDREKA-VSSDWAGESA-N
Target: Relaxin-3 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU9
Assay: Agonist activity at human RXFP4 expressed in CHO-K1 cells assessed as reduction in forskolin-induced cAMP production by pCRE beta-galactosidase reporter assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 4312.08
Compound (SMILES): C[C@@H]1CCNC[C@@H]1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: LTNGKOAIMLLMQU-BZNIZROVSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 341.85, ALogP 3.69, HBA 4, HBD 3, PSA 65.63, QED 0.68
Compound (SMILES): CCN1C[C@@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4cc(S(C)(=O)=O)ccc34)n2)CC(C)(C)C1
InChIKey: BNDKYSNTSARMHN-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 495.57, ALogP 4.58, HBA 6, HBD 2, PSA 90.98, QED 0.54
Compound (SMILES): N#Cc1ccc(CN(CCc2ccc(S(N)(=O)=O)cc2)C(=O)Cn2cc(F)c(=O)[nH]c2=O)cc1
InChIKey: IACNOHMVCYOORU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human CA2 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 485.5, ALogP 0.47, HBA 7, HBD 2, PSA 159.12, QED 0.47
Compound (SMILES): O=C(CCN1CCCc2ccccc21)NCc1cccs1
InChIKey: WELWVDXGWKTSSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-NMS from muscarinic M2 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 300.43, ALogP 3.21, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(=O)N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3OCCC4)c(Cl)cn2)C1
InChIKey: IIFJRNNBNQWDLA-UONOGXRCSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 in human MV4-11 cells assessed as induction of caspase-3/7 activation measured after 6 hrs followed by Caspase-glo reagent based assay
Measurement: EC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 417.9, ALogP 3.01, HBA 6, HBD 2, PSA 98.14, QED 0.8
Compound (SMILES): CS(=O)(=O)N1CCC(Nc2ncc3cc(Cl)c(=O)n(C4CCCC4)c3n2)CC1
InChIKey: YEMOJJTZJLWRNY-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: CDK4/Cyclin D3 Mobility Shift Assay: The purpose CDK4/Cyclin D3 assay is to evaluate the inhibition (% inhibition, Kiapp and Ki values) in the presence of small molecule inhibitors by using a fluorescence based microfluidic mobility shift assay. CDK4/Cyclin D3 catalyzes the production of ADP from ATP that accompanies the phosphoryl transfer to the substrate peptide 5-FAM-Dyrktide (5-FAM-RRRFRPASPLRGPPK) (SEQ ID NO:2). The mobility shift assay electrophoretically separates the fluorescently labeled peptides (substrate and phosphorylated product) following the kinase reaction. Both substrate and product are measured and the ratio of these values is used to generate % Conversion of substrate to product by the LabChip EZ Reader. Typical reaction solutions contained 2% DMSO (± inhibitor), 10 mM MgCl2, 1 mM DTT, 2 mM ATP, 0.005% TW-20, 3 μM 5-FAM-Dyrktide, 2 nM (active sites) CDK4/Cyclin D3 in 40 mM HEPES buffer at pH 7.5.Inhibitor Ki determinations for non-phosphorylated CDK4/Cyclin D3 (LJIC-2007/2010) were initiated with the addition of ATP (50 μL final reaction volume), following a twelve minute pre-incubation of enzyme and inhibitor at 22° C. in the reaction mix. The reaction was stopped after 35 minutes by the addition of 50 μL of 25 mM EDTA. Ki determinations were made from a plot of the fractional velocity as a function of inhibitor concentration fit to the Morrison equation with the enzyme concentration as a variable.
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 425.94, ALogP 2.4, HBA 7, HBD 1, PSA 97.19, QED 0.81
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(NC(=N)N)cc2)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: MVOJCCPELUKPBN-CIVCGVONSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Antagonist activity at human MC4R expressed in HEK293 cells expressing the GScAMP22F cAMP reporter assessed as reduction in alpha-MSH-induced cAMP accumulation by cAMP split-luciferase reporter gene assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1122.3
Compound (SMILES): C=C(C#N)C(=O)Nc1cccc(C)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: MPSPIMPYAKRBLR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P21802
Assay: Inhibition of recombinant human His-tagged FGFR2 (403 to 822 residues) cytoplasmic domain expressed in baculovirus expression system using Tyr 04 peptide as substrate after 1 hr in presence of ATP by Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 514.37, ALogP 5.45, HBA 8, HBD 2, PSA 118.39, QED 0.29
Compound (SMILES): O=C(c1cc(O)c(-c2cccc(C(F)(F)F)c2)c(O)c1)c1cccs1
InChIKey: FOEJCOAANWJVQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant cannabinoid CB2 receptor expressed in HEK cells transfected with CNG assessed as increase in cAMP level measured up to 1 hr by ACTOne membrane potential dye based assay
Measurement: EC50 = 38.9 nM (pChEMBL 7.409999847412109)
Descriptors: MW 364.34, ALogP 5.08, HBA 4, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): Clc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ncccc12
InChIKey: VAEFZVFYTXWCQB-JTQLQIEISA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 328.81, ALogP 2.84, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): N#Cc1c(N2CCOCC2)sc(-c2nc[nH]n2)c1-c1ccc(NC(=O)Nc2ccccc2Cl)cc1
InChIKey: OHHJTGRTQJGKLY-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of N-terminal His6-tagged human recombinant full length PI3Kbeta co-expressed with human recombinant full length P85alpha in baculovirus infected Sf21 cells using PIP2 peptide as substrate incubated for 1 hr in presence ATP by ADP-Glo Kinase Assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 505.99, ALogP 5.21, HBA 7, HBD 3, PSA 118.96, QED 0.34
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)NCc2ccc(F)c3ccccc23)no1
InChIKey: LWLBWDRBVUDASR-JTSKRJEESA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta 5 chymotrypsin-like activity in human KARPAS-1106P cells incubated for 2 hrs by proteasome-Glo assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 539.61, ALogP 2.89, HBA 6, HBD 4, PSA 142.43, QED 0.31
Compound (SMILES): O=c1c(-c2ccc(OCCCCN3CCC(Cc4ccccc4)CC3)cc2)coc2cc(OCCCCN3CCC(Cc4ccccc4)CC3)cc(O)c12
InChIKey: MJYHXFQKEQRPEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes by Ellman's method
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 728.97, ALogP 9.39, HBA 7, HBD 1, PSA 75.38, QED 0.1
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NMKYKQNZEVJKQC-WJYGCBBBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at kappa opioid receptor (unknown origin) expressed in HEK293-A cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 30 mins by competition PKA binding assay
Measurement: EC50 = 1488 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1055.21
Compound (SMILES): O=C1CCCc2cc(Nc3ncc(C(F)(F)F)c(NC4CC4)n3)ccc21
InChIKey: HIOBLQHVJVYBER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: ULK1 inhibition assay: Gamma-32P assays to measure ULK1 kinase activity were performed as previously described. Briefly, Flag ULK1 was transfected into HEK293T cells and 20 hours later treated as indicated. The immmunoprecipitate was washed in IP buffer 3 times, and washed in kinase buffer (25 mM MOPS, pH 7.5, 1 mM EGTA, 0.1 mM Na3VO4, 15 mM MgCl2,). Hot and cold ATP were added at a 100 μM final concentration. As substrates, GST or the recombinant protein GST-Atg101 purified from E. coli were used at 1 μg for each reaction. Reactions were boiled, run out on SDS page gel. The gel was dried, and imaged using PhosphoImager software. For cold assays to asses ULK1, Flag ULK1 which was transiently overexpressed and immunoprecipited from HEK293T cells. Reactions were then run out on SDS page gel, transferred to PVDF membrane and blotted for total levelsFluorescence MicroscopyVps34flox/flox MEFs were reconstituted with Flag-VPS34 and either p40FX or GFP-DFCP1. 48 hours post infection with adenovirus expressing Cre recombinase (MOI of 100), cells were plated on glass coverslips at a density of 3×105 cells per well in 6-well tissue culture plates. 18 h later, cells were fixed in 4% PFA in PBS for 10 minutes and permeabilized in 0.2% Triton in PBS for 10 minutes. The following primary antibodies were used: mouse anti-Myc epitope and LC3B XP antibody (2276 and 3868 respectively, Cell Signaling Technologies). Secondary antibodies were anti-rabbit Alexa488 and anti-mouse Alexa594 (Molecular Probes, 1:1000. Cells were then fixed and counter stained with DAPI. Coverslips were mounted in FluoromountG (SouthernBiothech). Images were acquired on a Zeiss Axioplan2 epifluorescence microscope coupled to the Openlab software. Confocal images of mitotracker were taken on Zeiss LSM 710 laser scanning confocal microscope. 10 random fields per condition were acquired using the 100× objective and representative images shown. Glass coverslips were mounted directly on plate with FluoromountG and images taken on Zeiss Axioplan2 epifluorescence microscope.
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 362.36, ALogP 4.33, HBA 5, HBD 2, PSA 66.91, QED 0.85
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCCc1cn(CCNc2c3c(nc4ccccc24)CCCC3)nn1
InChIKey: RHAOFYGYWYBRSI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK-3beta H350L mutant expressed in baculovirus infected Sf21 cells using GSM as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 637.77, ALogP 4.67, HBA 11, HBD 3, PSA 148.84, QED 0.18
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(CCc2ccccc2)C1=O
InChIKey: BEPIQXLVCZPKMN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 392.54, ALogP 3.55, HBA 3, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): CCCCNc1nc2cc([N+](=O)[O-])ccc2s1
InChIKey: KGMPZRJHVILPMZ-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human CDK2/cyclin A using histone H1 as substrate by ADP-glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 251.31, ALogP 3.42, HBA 5, HBD 1, PSA 68.06, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1c(C)[nH]c(/C=C2\C(=O)Nc3ccc(CCN=[N+]=[N-])cc32)c1C
InChIKey: CYJLLGOOGFYAKL-RGEXLXHISA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of tracer 236 binding to recombinant human N-terminal GST-tagged full length KDR (790 to 1356 residues) expressed in baculovirus expression system incubated for 1 hr by Lanthascreen assay
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 449.56, ALogP 4.05, HBA 4, HBD 3, PSA 125.99, QED 0.22
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccccc4n3)C2)cc1Cl
InChIKey: IUJVWZRIKASHNS-MTCRFPMVSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 478.98, ALogP 3.67, HBA 6, HBD 2, PSA 90.46, QED 0.5
Compound (SMILES): O=S(=O)(N[C@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc(F)cc1
InChIKey: XIRROHSGQGQXTD-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7 receptor expressed in CHOK1 cell membranes measured after 120 mins by microbeta counting method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 403.48, ALogP 2.95, HBA 5, HBD 1, PSA 75.44, QED 0.66
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)Cc1cccc2ccccc12)C(=O)Nc1ccccc1C(N)=O
InChIKey: WGXWUSMHARTGNE-UIOOFZCWSA-N
Target: N-terminal Xaa-Pro-Lys N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV86
Assay: Inhibition of NTMT1 in human HCT116 cells assessed as decrease in me3-RCC1 level incubated for 3 days by Western blot analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 529.64, ALogP 2.72, HBA 5, HBD 4, PSA 147.62, QED 0.28
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1ccc(-c2cccc(Cl)c2)o1
InChIKey: MCWUVSVAZGHJEY-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B in human PBMC assessed as reduction in LPS-induced TNFalpha release preincubated for 30 mins followed by LPS stimulation and measured after 18 hrs by TR-FRET assay
Measurement: IC50 = 74300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 331.78, ALogP 3.63, HBA 5, HBD 0, PSA 69.6, QED 0.79
Compound (SMILES): CC(C)C1CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: FACBEHZPTAXVNE-CWQZNGJJSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 >= 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.45, ALogP 4.83, HBA 4, HBD 3, PSA 65.63, QED 0.58
Compound (SMILES): CC(=O)c1c(C)c2cnc(Nc3ccc(OCCN(C)C)c(F)c3)nc2n(C2CCCC2)c1=O
InChIKey: GBVXPZRKGCHAIL-UHFFFAOYSA-N
Target: CDK6/cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of human full-length N-terminal GST tagged CDK6 (1 to 326 residues)/cyclinD3 (1 to 292 residues) expressed in baculovirus expression system using PEP as substrate incubated for 3 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 467.55, ALogP 4.24, HBA 8, HBD 1, PSA 89.35, QED 0.5
Compound (SMILES): O=c1c(-c2ccc(OCCCCN3CCN(Cc4ccccc4)CC3)cc2)coc2cc(OCCCCN3CCN(Cc4ccccc4)CC3)cc(O)c12
InChIKey: UIHDOYWEDATPEW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE by Ellman's method
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 730.95, ALogP 7.12, HBA 9, HBD 1, PSA 81.86, QED 0.1
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncnc3ccc(-c4cnc5ccccc5c4)cc23)ccc1C
InChIKey: KWOOYTIEVXKZNB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 19613.8 nM (pChEMBL 4.710000038146973)
Descriptors: MW 431.5, ALogP 6.02, HBA 5, HBD 2, PSA 79.8, QED 0.33
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(-c6cc(F)cc(CNS(C)(=O)=O)c6)cncc5[nH]4)c3c2)c1
InChIKey: UJQZNEXZUWTPNG-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 598.66, ALogP 5.16, HBA 7, HBD 4, PSA 158.41, QED 0.18
Compound (SMILES): CC(=O)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: VLRNVSCGMBELQB-ZDUSSCGKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 403.41, ALogP 4.01, HBA 5, HBD 3, PSA 82.7, QED 0.57
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3cccc(Cl)c3)c(CC3CCCCC3)nc21
InChIKey: RQVVNYVXJNOLSY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Positive allosteric modulator activity at human dopamine D1 receptor expressed in HEK293 cells assessed as potentiation of dopamine-induced cAMP accumulation by measuring dopamine EC50 at 50 uM measured after 30 mins by HitHunter assay (Rvb = 214 nM)
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 433.94, ALogP 5.01, HBA 5, HBD 0, PSA 56.89, QED 0.43
Compound (SMILES): Cn1ccc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)n1
InChIKey: BOVBITJMPBRCQS-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 441.46, ALogP 4.21, HBA 6, HBD 3, PSA 83.45, QED 0.44
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)cncc5[nH]4)c3c2)c1
InChIKey: REZVZLBPNQLVJX-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 476.52, ALogP 6.32, HBA 4, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CC(C)(C)CCC.Cl
InChIKey: KMKKFZCVBRAWNX-GSAMTNRBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Selectivity interaction (GPCR panel (PDSP screen)) EUB0000289bCl HTR1A
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(OC)cc4n3)C2)cc1
InChIKey: HRHHBYMFSQGBEX-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 419.49, ALogP 3.31, HBA 6, HBD 2, PSA 96.45, QED 0.64
Compound (SMILES): CCCCC(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)COCCOCCNC(=O)C(C1CC1)n1cc(-c2cccc(OC)c2)nn1)C(N)=O
InChIKey: JFHXANBHUGGDAV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli assessed as dissociation constant and measured for 120 sec by biolayer interferometry
Measurement: Kd = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 781.89, ALogP 0.44, HBA 13, HBD 5, PSA 247.32, QED 0.09
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(-c2ccc(C(C)(C)O)cn2)c1OC
InChIKey: YICKYLBZLUTENS-HPRDVNIFSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human whole blood assessed as decrease in IFNalpha-induced STAT5 phosphorylation
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 476.54, ALogP 3.23, HBA 8, HBD 4, PSA 138.36, QED 0.39
Compound (SMILES): c1ccc(CCn2c3ccccc3c3ccnc(-c4ccccn4)c32)cc1
InChIKey: RNWDPZQOSZEAIC-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal biotin-labeled BIM BH3 peptide (141 to 166 residues) binding to His-tagged Mcl-1 (171 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells incubated for >=30 mins by fluorescence polarization
Measurement: IC50 = 8812.3 nM (pChEMBL 5.050000190734863)
Descriptors: MW 349.44, ALogP 5.49, HBA 3, HBD 0, PSA 30.71, QED 0.43
Compound (SMILES): CN(C)Cc1cncc(-c2ccc3[nH]nc(-c4cc5cnccc5[nH]4)c3n2)c1
InChIKey: INGYULKXTYDSAQ-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 101 nM (pChEMBL 7)
Descriptors: MW 369.43, ALogP 3.62, HBA 5, HBD 2, PSA 86.38, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(CNC2CCN(Cc3ccccc3)C2)cc1
InChIKey: AQMYHUHZQYKIDD-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 1814 nM (pChEMBL 5.739999771118164)
Descriptors: MW 311.38, ALogP 2.96, HBA 4, HBD 1, PSA 58.41, QED 0.66
Compound (SMILES): CC(C)C(NC1=NS(=O)(=O)c2ccccc21)C(=O)NCC(NC(=O)c1n[nH]c2ccc([N+](=O)[O-])cc12)C(=O)NC(CCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)NC21)C(N)=O
InChIKey: SFURQBPBEMKOCL-JEUSNYKRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to N-terminal GST-tagged recombinant human PTP1B (1 to 321 residues) expressed in Escherichia coli assessed as dissociation constant and measured for 120 sec by biolayer interferometry
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 911.04, ALogP 0.43, HBA 13, HBD 9, PSA 330.97, QED 0.03
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NCC3CC3)c2[nH]c1=O
InChIKey: VHNYUZDSCQQUEB-HUUCEWRRSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Inhibition of ATAD2 (unknown origin) by TR-FRET assay
Measurement: IC50 > 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.44, ALogP 1.15, HBA 5, HBD 4, PSA 98.91, QED 0.64
Compound (SMILES): FC(F)n1cc(-c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)cn1
InChIKey: PGVLOHBGJFPPRB-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.44, ALogP 5.07, HBA 6, HBD 3, PSA 83.45, QED 0.35
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4cccc(O)c4)cc23)c1F
InChIKey: OOZPHPMHPAZKHQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.47, ALogP 3.99, HBA 6, HBD 3, PSA 125.04, QED 0.35
Compound (SMILES): O=C(c1cc2c(s1)CCCC2)N1CCO[C@H](c2ccnc3ncnn23)C1
InChIKey: WPSLCOONQPYISI-AWEZNQCLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of 6xHis-tagged rat recombinant PDE10A2 expressed in Sf9 cells in presence of [3H]-cAMP and cAMP incubated for 60 mins by scintillation counting method
Measurement: IC50 = 2630 nM (pChEMBL 5.579999923706055)
Descriptors: MW 369.45, ALogP 2.28, HBA 7, HBD 0, PSA 72.62, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(OC)cc4n3)C2)cc1
InChIKey: ADHABGMDGASWTO-GOSISDBHSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.47, ALogP 3.09, HBA 6, HBD 2, PSA 96.45, QED 0.6
Compound (SMILES): CCOP(=O)(OCC)c1ccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)c[nH]c2c1
InChIKey: HAIXNLOEHLYSBV-AWEZNQCLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12 (686 to 1082 residues) /Cyclin K (unknown origin) using 5-FAM-CDK9tide peptide substrate incubated for 3 hrs
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.46, ALogP 4.7, HBA 7, HBD 3, PSA 101.16, QED 0.39
Compound (SMILES): C[C@H](CO)n1cnnc1-c1cccc(NC(=O)Nc2cc3ccccn3n2)n1
InChIKey: GSYUZRLLPWNNAL-GFCCVEGCSA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin)
Measurement: IC50 = 4976 nM (pChEMBL 5.300000190734863)
Descriptors: MW 378.4, ALogP 2.19, HBA 8, HBD 3, PSA 122.26, QED 0.49
Compound (SMILES): CN1CC2(CCN(CCc3ccccc3)CC2)OC(c2ccccc2)C1=O
InChIKey: ALMZJEZKZKZSND-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 364.49, ALogP 3.29, HBA 3, HBD 0, PSA 32.78, QED 0.83
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: HPKJGHVHQWJOOT-ZJOUEHCJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by addition of DABCYL-Lys-Thr-Ser-Ala-Val-Leu-Gln-Ser-Gly-Phe-Arg-Lys-Met-Glu-EDANS substrate and measured after 30 mins by microplate reader method
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 452.56, ALogP 2.45, HBA 4, HBD 4, PSA 120.16, QED 0.44
Compound (SMILES): CCC(=O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccc(F)c6)nccc5[nH]4)c3c2)c1
InChIKey: LCCPCUUPIJJMAO-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 476.52, ALogP 6.32, HBA 4, HBD 3, PSA 99.35, QED 0.27
Compound (SMILES): CN1CCN(CCCN2C(=O)c3ccccc3/C=C\c3ccccc32)CC1
InChIKey: GRZVXITWIIKNCX-QXMHVHEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5HT2A receptor (unknown origin)
Measurement: Ki = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 361.49, ALogP 3.45, HBA 3, HBD 0, PSA 26.79, QED 0.83
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4ccc(S(C)(=O)=O)cc4n3)C2)cc1
InChIKey: FSJGFYIBZOXTAU-GOSISDBHSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/cyclin H/MAT1 (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 467.55, ALogP 2.71, HBA 7, HBD 2, PSA 121.36, QED 0.57
Compound (SMILES): O=C(Nc1cncc(-c2cc3c(-c4cc5c(N6CCCCC6)nccc5[nH]4)n[nH]c3cn2)c1)C1CCC1
InChIKey: XBTIYCBDXXSEQE-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 492.59, ALogP 5.29, HBA 6, HBD 3, PSA 115.48, QED 0.31
Compound (SMILES): O=C(Nc1cc(F)cc(F)c1)c1ccc2[nH]nc(/C=C/c3ccccn3)c2c1
InChIKey: BLIZGFRNWCLCQF-FNORWQNLSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of TrkC (unknown origin) using Tyr1 peptide as substrate in presence of ATP measured after 2 hrs by FRET-based Z-Lyte kinase assay
Measurement: IC50 = 597.3 nM (pChEMBL 6.21999979019165)
Descriptors: MW 376.37, ALogP 4.66, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): N#CC1=C(c2cccs2)NC(SCc2cccc(CC(=O)O)c2)NC1=O
InChIKey: OVFSODMEEKDHLJ-UHFFFAOYSA-N
Target: 2-amino-3-carboxymuconate-6-semialdehyde decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDX5
Assay: Inhibition of human ACMSD in presence of 10 uM 3-HAA by coupled assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 385.47, ALogP 2.55, HBA 6, HBD 3, PSA 102.22, QED 0.71
Compound (SMILES): CCn1c(C(N)=O)c(C2CC2)c2c1-c1ccncc1OC2(C)C
InChIKey: YZQXGSFVWSAYFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Haspin Kinase Assay: The kinase assay relies on ADP-GloKM biochemical kinase assay (Promega). This is a luminescent kinase assay that measures ADP formed from a kinase reaction. Then ADP is converted into ATP, which is transformed into a light signal by Ultra-Glo Luciferase. The luminescent signal positively correlates with kinase activity. The assay measures the intrinsic ATPase activity (in the absence of peptidic substrate as phosphate acceptor).The enzyme was purchase from Invitrogen (PV5708) as the kinase domain of GST tagged recombinant human proteins.Assay conditions were as indicated by the kit manufacturers with the following adaptations:Assay buffer: 15 mM HEPES pH 7.4, 20 mM NaCl, 1 mM EGTA, 0.02% Tween 20, 10 mM MgCl2, 0.1 mg/ml BGGAssay volume: 20 μlIncubation time and temperature: 60 min at 30° C.Haspin concentration: 20 nMATP concentration: 150 μMTested compound: Serial 1:3 dilutionsFinal DMSO concentration in the assay: 1%Assays were performed in 384-well plates. The final read out was generated using an EnVision plate reader (Perkin-Elmer). Luminescent relative units are normalized against the control activity included for each compound (i.e., 100% Haspin activity, without compound) and the percentage of inhibition is calculated.
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 311.39, ALogP 3.17, HBA 4, HBD 1, PSA 70.14, QED 0.95
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2CCC[C@@H]2C(=O)NO)cc1)c1ccc([N+](=O)[O-])cc1
InChIKey: BWRFQNITTBVUMD-MRXNPFEDSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 incubated for 15 mins by stopped-flow CO2 hydration kinetic assay based Cheng-Prusoff equation analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 434.43, ALogP 1.51, HBA 7, HBD 3, PSA 158.95, QED 0.35
Compound (SMILES): [N-]=[N+]=Nc1cc(-c2ccco2)nn1-c1ccc(C(=O)O)cc1
InChIKey: MWYATBUXLGWSNP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human OVCAR-3 cells assessed as reduction in PGE2 level incubated for 30 mins by ELISA
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 295.26, ALogP 3.77, HBA 5, HBD 1, PSA 117.02, QED 0.45
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: ZYILDTWBSDDXCD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.53, ALogP 2.03, HBA 9, HBD 3, PSA 167.47, QED 0.33
Compound (SMILES): O=C(O)CCCc1cn(CCCCN2CCN(c3ccccc3Cl)CC2)c2ccccc12
InChIKey: MCZZODFVQRRXCY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Antagonist activity at human alpha1D receptor transfected in HEK293 cells co-transfected with Galpha16 assessed as reduction in intracellular calcium release incubated for 40 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 188.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 454.01, ALogP 5.3, HBA 4, HBD 1, PSA 48.71, QED 0.42
Compound (SMILES): CN1CCCCC1CCN1c2c(Cl)cc(Cl)cc2Sc2cc(Cl)cc(Cl)c21.Cl
InChIKey: SSSRLBHGILGLTG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 462.27, ALogP 7.78, HBA 3, HBD 0, PSA 6.48, QED 0.46
Compound (SMILES): C=CC(=O)N1CC=C(c2ccc(CC(=O)Nc3cc(C4CC4)[nH]n3)cn2)C1
InChIKey: KEWSSFSLZFTZRZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight -mylein basic protein as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 7790 nM (pChEMBL 5.110000133514404)
Descriptors: MW 363.42, ALogP 2.27, HBA 4, HBD 2, PSA 90.98, QED 0.77
Compound (SMILES): CC(C)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cccnc6)cncc5[nH]4)c3n2)c1
InChIKey: URGBIUCKHXCQQH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 447.51, ALogP 4.84, HBA 7, HBD 3, PSA 120.95, QED 0.35
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: PRGJBPWRXSZAJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of recombinant human carbonic anhydrase 7 by stopped-flow CO2 hydration assay
Measurement: Ki = 604.2 nM (pChEMBL 6.21999979019165)
Descriptors: MW 436.97, ALogP 1.82, HBA 5, HBD 2, PSA 95.74, QED 0.69
Compound (SMILES): CC(C)C(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5c(N6CCN(C)CC6)nccc5[nH]4)c3c2)c1
InChIKey: TVMYUJCGKRHDRS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49761
Assay: Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 495.59, ALogP 3.91, HBA 7, HBD 3, PSA 118.72, QED 0.34
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)[C@H]1CC[C@H](NS(=O)(=O)Nc2ccccc2)CC1
InChIKey: ACNMRZHJSQIJAG-CTYIDZIISA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in Escherichia coli Rosetta using tryptophan as substrate incubated for 1 hr by methylene blue based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 513.39, ALogP 3.86, HBA 5, HBD 4, PSA 119.89, QED 0.19
Compound (SMILES): Fc1ccc(/C=N\C2CCN(Cc3ccccc3)C2)cc1
InChIKey: DEGSUXMFHIVOEM-NDENLUEZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE-1 by FRET assay
Measurement: IC50 = 1959 nM (pChEMBL 5.710000038146973)
Descriptors: MW 282.36, ALogP 3.52, HBA 2, HBD 0, PSA 15.6, QED 0.78
Compound (SMILES): CC1CCN(C(=O)c2ccc3occc3c2)CC1c1cc(C(F)F)nc2ncnn12
InChIKey: LYEXNMDIPNPRIQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of 6xHis-tagged human recombinant PDE2A expressed in Sf9 cells in presence of [3H]-cGMP and cGMP incubated for 40 mins by scintillation counting method
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 411.41, ALogP 4.07, HBA 6, HBD 0, PSA 76.53, QED 0.51
Compound (SMILES): CC#C[C@@H](CC(=O)O)c1ccc(OCc2cc(C)c(CN3CCC4(C=Cc5ccccc54)CC3)s2)cc1
InChIKey: WZOVXNKWRTVWKI-SANMLTNESA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human recombinant full-length Prolink-tagged GPR40 fused with EA-tagged beta-arrestin expressed in human HEK293 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 511.69, ALogP 6.78, HBA 4, HBD 1, PSA 49.77, QED 0.34
Compound (SMILES): FC(F)(F)c1nccc2cc(Nc3n[nH]c4ncccc34)ccc12
InChIKey: RUEXKBWCUUFJMY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor/Gqi5 in presence of EC20 glutamate by calcium mobilization assay
Measurement: EC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 329.29, ALogP 4.27, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1C2CCCCC2C[C@H]1C(=O)O)C(C)C
InChIKey: FBQJKWKYADUIFB-MXEBGMNDSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor expressed in HEK293T cells co-expressing PDZ-Rho-Gef-RLucll assessed as induction of Galpha12 effector (PDZ-RhoGEF) to the cell membrane incubated for 5 mins by BRET assay
Measurement: EC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1216.5
Compound (SMILES): O=C(Nc1ccc(Nc2ncnc3c2OCCN3)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NUKKUYVUGIEVRS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET using KKKSPGEYVNIEFG as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 464.84, ALogP 5.34, HBA 6, HBD 4, PSA 100.2, QED 0.42
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(O)ncnc54)O[C@@H]3COP(=O)(O)O[C@@H]1[C@@H]2O
InChIKey: MULGIEVPXCNQLQ-XPWFQUROSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of STING in human THP-1-Dual cells assessed as induction of type I IFNs by measuring stimulation of NF-kappaB pathway incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 60600 nM (pChEMBL 4.21999979019165)
Descriptors: MW 659.4, ALogP -1.51, HBA 20, HBD 6, PSA 303.89, QED 0.13
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(C)cc3)s2)cc1
InChIKey: QWYBNZBBHWLLPB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from human adenosine receptor A2A expressed in HEK293 cell membranes incubated for 30 mins by radioligand competition assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 428.51, ALogP 5.61, HBA 5, HBD 1, PSA 68.29, QED 0.41