lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CO[C@H]1CCCN(c2nc(NCC(=O)O)c(C(=O)Nc3ccc4ccccc4c3)s2)C1
InChIKey: SLFINIKCNCEIJB-KRWDZBQOSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 440.53, ALogP 3.66, HBA 7, HBD 3, PSA 103.79, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: OEGMYHBIIUDAQM-MWOGZMQZSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1240.49
Compound (SMILES): C[Si](C)(C)C#CC(=O)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1
InChIKey: YYGAAJYVNPSYKN-UHFFFAOYSA-N
Target: Phospholipid hydroperoxide glutathione peroxidase GPX4 (SINGLE PROTEIN), Homo sapiens
UniProt: P36969
Assay: Inhibition of GPX4 in human LOX IMVI cells assessed as ferroptosis-mediated cell death measured as cell viability
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 445.47
Compound (SMILES): CN(CCCl)c1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: MOCPJGWAFQUJLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 8 mins in presence of ATP by colorimetric analysis
Measurement: IC50 = 504 nM (pChEMBL 6.300000190734863)
Descriptors: MW 391.7, ALogP 4.81, HBA 4, HBD 1, PSA 41.05, QED 0.63
Compound (SMILES): O=C(O)[C@@H]1CCCCN1Cc1ccc(OCc2cccc(-c3ccccc3)c2Br)cc1
InChIKey: ACKVFEIIXDXISB-DEOSSOPVSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Binding affinity to human PD1-L1 (18-134 residues) expressed in Escherichia coli BL21 (DE3) incubated for 1 hr by MST analysis
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 480.4, ALogP 6.13, HBA 3, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2ncn(CC(=O)NCCn3ccc4c(N)ncnc43)n2)cc1
InChIKey: XUVUBPKAABPFHR-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (1 to 420 residues) expressed in Escherichia coli BL21 (DE3) using histone as substrate incubated for 1 hr by MTase-glo based luminescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 461.53, ALogP 1.97, HBA 9, HBD 3, PSA 145.64, QED 0.38
Compound (SMILES): CC(=O)N1Cc2cc(O[C@@H]3C[C@H](C)N(Cc4cc5nc(C)sc5cc4F)C3)cnc2C1
InChIKey: HDEZEDNSDNXGSS-ORAYPTAESA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: OGA Enzyme Assay: The OGA enzyme catalyses the removal of O-GlcNAc from nucleocytoplasmic proteins. To measure this activity Fluorescein di-N-acetyl-β-N-acetyl-D-glucosaminide (FD-GlcNAc, Kim, Eun Ju; Kang, Dae Ook; Love, Dona C.; Hanover, John A. Carbohydrate Research (2006), 341(8), 971-982) is used as a substrate at a final concentration of 6.7 μM. This fluorogenic substrate becomes fluorescent upon cleavage by OGA, so that the enzyme activity can be measured by the increase in fluorescence detected at 535 nm (excitation at 485 nm).The assay buffer is prepared to give a final concentration of 50 mM H2NaPO3-HNa2PO3, 0.01% bovine serum albumin and 0.01% Triton X-100 in water, at pH 7. Compounds to be tested are diluted in pure dimethyl sulfoxide (DMSO) using ten point concentration response curves. Maximal compound concentration in the reaction mixture is 30 or 1 μM. Compounds at the appropriate concentration are pre-incubated with OGA enzyme for 30 minutes before the reaction is started by the addition of substrate. The final enzyme concentration is 3.24 nM or 0.5 nM, for the 30 or 1 μM maximal compound concentration, respectively. Reactions are allowed to proceed for 60 min at room temperature. Then, without stopping the reaction, fluorescence is read. IC50 values are calculated by plotting the normalized data vs. log of the compound and fitting the data using a four parameter logistic equation.
Measurement: IC50 = 0.592 nM (pChEMBL 9.229999542236328)
Descriptors: MW 440.54, ALogP 4.04, HBA 6, HBD 0, PSA 58.56, QED 0.61
Compound (SMILES): CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1[nH]c(-c2cc3ccccc3nc2OC)nc1C#N
InChIKey: CGJSRVMMOVKPAO-RSXGOPAZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 556.71, ALogP 5.32, HBA 7, HBD 2, PSA 124, QED 0.29
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3C(=O)NCC(C)C)c2[nH]c1=O
InChIKey: CXXHXLZEIBECHT-HUUCEWRRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from His6-thr-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 357.46, ALogP 1.39, HBA 5, HBD 4, PSA 98.91, QED 0.65
Compound (SMILES): CNc1nc(-c2ccccc2)c2ccccc2n1
InChIKey: NHFGHJNOUKLRFO-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 235.29, ALogP 3.34, HBA 3, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): COc1ccc(C(=O)NCCCC[C@H](NC(=O)c2cncs2)c2ncc(-c3ccc4ccccc4c3)[nH]2)c(O)c1
InChIKey: FRJCSKILKMMUHL-DEOSSOPVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant full length FLAG-tagged HDAC1 expressed in HEK293F cells using BML-KI104 as substrate in presence of SAHA as inhibitor preincubated for 3 hrs followed by addition of substrate measured after 30 mins by fluorescence based assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 555.66, ALogP 5.47, HBA 7, HBD 4, PSA 129.23, QED 0.16
Compound (SMILES): O=c1[nH]cc(-c2cc([C@H]3C[C@@H]3C(F)F)c(Cl)nn2)c(=O)[nH]1
InChIKey: PWZVEKUQVINOOS-XINAWCOVSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal 6His-tagged CD73 (1 to 547 residues) expressed in HEK293F cells using 2 uM AMP as substrate by rapidfire mass spectrometry assay
Measurement: IC50 < 62 nM (pChEMBL 7.208000183105469)
Descriptors: MW 314.68, ALogP 1.54, HBA 4, HBD 2, PSA 91.5, QED 0.9
Compound (SMILES): O=C(CCN1CCCc2ccccc21)Nc1ccc(O)cc1F
InChIKey: TVJQLPFDEKLKHR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 314.36, ALogP 3.31, HBA 3, HBD 2, PSA 52.57, QED 0.85
Compound (SMILES): COc1cccc(/C=C/C(=O)OCc2cc(=O)c(O)co2)c1OC
InChIKey: UQNWEYIQWAHYIJ-VOTSOKGWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to human recombinant PPARgamma by Cheng-Prusoff equation based competitive binding TR-FRET assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 332.31, ALogP 2.12, HBA 7, HBD 1, PSA 95.2, QED 0.64
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RHMALYOXPBRJBG-CZZXULBMSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Agonist activity at NOP (unknown origin) expressed in HEK293 cell membranes co-expressing Gbeta1-RGFP protein assessed as induction of G protein activation incubated for 15 mins by BRET assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 1381.61
Compound (SMILES): COc1ccc(/C=C2\Cc3ccc(O)cc3C2=O)c(OC)c1
InChIKey: DLQMPZSKDFYRRN-MDWZMJQESA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Sus scrofa
UniProt: P00591
Assay: Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-MUO addition and measured at 60 sec interval for 40 mins by multi plate micro plate reader
Measurement: IC50 = 24810 nM (pChEMBL 4.610000133514404)
Descriptors: MW 296.32, ALogP 3.23, HBA 4, HBD 1, PSA 55.76, QED 0.88
Compound (SMILES): O=C(O)CNc1nc(N2CCCC(O)C2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: XPUKKELABOBEMV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 426.5, ALogP 3.01, HBA 7, HBD 4, PSA 114.79, QED 0.48
Compound (SMILES): COc1cc(NC(=O)C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc(OC)c1
InChIKey: FGRSAQAHQRODRU-DTXPUJKBSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S immunoproteasome beta 5 chymotrypsin-like activity in human H226 cell using Suc-LLVY-AMC as substrate for 10 mins by fluorescence based assay
Measurement: IC50 = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 654.81, ALogP 4.61, HBA 8, HBD 4, PSA 161.16, QED 0.17
Compound (SMILES): NC(=O)C(SCc1ccc(Br)cc1)c1ccccc1
InChIKey: FEGUPYSAIXIVAW-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 336.25, ALogP 3.91, HBA 2, HBD 1, PSA 43.09, QED 0.9
Compound (SMILES): Clc1ccc(Nc2cc(N3CCNCC3)nc3ccnn23)c(Cl)c1
InChIKey: XPLSLOJWSWJUEF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in human Caco-2 cells using AP-AFC as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 363.25, ALogP 3.19, HBA 6, HBD 2, PSA 57.49, QED 0.75
Compound (SMILES): COc1ccc(-c2nc(C)c(C(=O)CSc3nc(N)c(C#N)c(-c4ccc(Cl)cc4)n3)s2)cc1
InChIKey: XUVNDESQVQOWQX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B using 5'-cGMP as substrate measured after 90 mins by colorimetric assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 508.03, ALogP 5.67, HBA 9, HBD 1, PSA 114.78, QED 0.19
Compound (SMILES): O=c1ccoc2ccc(OCCCN3CCCC3)cc12
InChIKey: WVJXTLVADQMHNY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 273.33, ALogP 2.66, HBA 4, HBD 0, PSA 42.68, QED 0.79
Compound (SMILES): CNC(=O)N1CCN(c2nc(N3CCOC[C@@H]3c3ccccc3)c3cc(-c4c(C)noc4C)ccc3n2)CC1
InChIKey: PZGDPTKELCMXIE-RUZDIDTESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Competitive binding affinity to human partial length BRD4 (BD1,2) (N44 to E460 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 527.63, ALogP 3.94, HBA 8, HBD 1, PSA 99.86, QED 0.43
Compound (SMILES): COc1ccc(N2CCOCC2)c2nc(NC(=O)c3cccc(N4CCOCC4)c3)[nH]c12
InChIKey: CACIDNFBOFVBLU-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine 2A receptor expressed in HEK293 cells assessed as reduction in NECA-induced cAMP level incubated for 15 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 437.5, ALogP 2.5, HBA 7, HBD 2, PSA 91.95, QED 0.63
Compound (SMILES): Cc1nccn2c(=O)n(CC(=O)N[C@@H](C)c3ccc(Cl)c(F)c3)nc12
InChIKey: RTUVNUOTTGAETK-VIFPVBQESA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 < 1 nM (pChEMBL 9)
Descriptors: MW 363.78, ALogP 1.87, HBA 6, HBD 1, PSA 81.29, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O
InChIKey: NEXJVRPYTRBUSR-GASGPIRDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 725.85, ALogP 0.34, HBA 7, HBD 8, PSA 255.69, QED 0.05
Compound (SMILES): COc1ccc(NC(=O)Nc2cnc3ccc(C#N)cc3c2N2CCOC[C@@H]2C)cc1Cl
InChIKey: GUWGQCZBVZRIIC-AWEZNQCLSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 451.91, ALogP 4.64, HBA 6, HBD 2, PSA 99.51, QED 0.6
Compound (SMILES): CCOC(=O)c1cnc2ccsc2c1N1CCN(c2ccccc2OC)CC1
InChIKey: GSEUXAKOLZSFPR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galpha15 assessed as reduction in calcium mobilization incubated for 142 secs prior to glutamate addition and after 120 secs treated with L-AP4 and measured after 40 secs by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 397.5, ALogP 3.81, HBA 7, HBD 0, PSA 54.9, QED 0.61
Compound (SMILES): CCn1cc(CNCc2c[nH]nc2-c2ccc(-c3ccccc3)cc2)cn1
InChIKey: QFDAPLRSMFECOI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to AChE (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 357.46, ALogP 4.25, HBA 4, HBD 2, PSA 58.53, QED 0.52
Compound (SMILES): O=C(N1CCC(NCc2nc3cc(F)ccc3n3cccc23)CC1)n1nnc2ccccc21
InChIKey: RWPVKUPWGDOINQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain homogenate using 2-arachidonoyl-[3H]-glycerol as substrate by scintillation counting method
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 443.49, ALogP 3.59, HBA 7, HBD 1, PSA 80.35, QED 0.46
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc2c[nH]cn2)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)CSC2CC(=O)N(CCC(=O)NCCCCC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)NC(=O)CCN3C(=O)CC(SC[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)NCC(=O)N[C@@H](Cc4c[nH]c5ccccc45)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc4ccccc4)C(N)=O)NC1=O)C3=O)C2=O
InChIKey: XNGYNMVKALXZNW-ZFYVTTCASA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.061 nM (pChEMBL 10.210000038146973)
Descriptors: MW 5666.43
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(C)=O)C(C)C)[C@@H](C)CC)C(C)C)[C@@H](C)CC)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O
InChIKey: QAPGXEBMPBJRHL-YXVSZBTKSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 897 nM (pChEMBL 6.050000190734863)
Descriptors: MW 3342.97
Compound (SMILES): COc1c(C)n(-c2ccc(OCCCN3CCOCC3)cc2)ccc1=O
InChIKey: GIKFOGWUBVERKK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in HEK293 cells preincubated for 5 mins followed by forskolin-stimulation and measured after 5 hrs by CRE-driven luciferase reporter gene assay
Measurement: IC50 = 107.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 358.44, ALogP 2.26, HBA 6, HBD 0, PSA 52.93, QED 0.71
Compound (SMILES): Cc1ccnc(NC(=O)Cc2ccc3c(c2)OCO3)c1
InChIKey: AQMZGKOOWVEKPN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase RIO2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BVS4
Assay: Displacement of tracer K5 from N-terminal nanoluciferase-tagged RIOK2 (unknown origin) expressed in HEK293 cells measured after 2 hrs by NanoBRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.29, ALogP 2.3, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): O=C(Nc1nc2ccc(F)cc2s1)C(c1ccccc1)S(=O)(=O)O
InChIKey: CQJNRDYVDPGZTH-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: Inhibition of His-tagged LMW-PTP isoform A (unknown origin) expressed in Escherichia coli BL21 cells using para-nitrophenyl phosphate as substrate incubated for 5 to 10 mins by microplate reader based spectrophotometric analysis
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 366.39, ALogP 3, HBA 5, HBD 2, PSA 96.36, QED 0.69
Compound (SMILES): COc1ccccc1C1c2c(C(C)(C)C)n[nH]c2C(=O)N1c1ccc(-c2ccon2)cc1
InChIKey: LJKCCNQJHBRJOF-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human P2X3 receptor
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 428.49, ALogP 5.12, HBA 5, HBD 1, PSA 84.25, QED 0.49
Compound (SMILES): CN(CCc1ccccc1)c1nc(C(=O)NCC2CC2)cc(N2CCN(C(=O)c3ccccc3)CC2)n1
InChIKey: XHXAFRZFIJOQEV-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 498.63, ALogP 3.26, HBA 6, HBD 1, PSA 81.67, QED 0.49
Compound (SMILES): COc1cc(N2CCN(CCO)CC2)ccc1Nc1ncc2c(n1)N(C)c1sc(C)nc1C(=O)N2C
InChIKey: RVUYQJBOKORLRU-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of Focal adhesion kinase (unknown origin) using Tyr 07 peptide substrate incubated for 60 mins at room temperature followed by 60 mins development reaction measured fluorescence by Z-LYTE assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 510.62, ALogP 2.47, HBA 11, HBD 2, PSA 110.19, QED 0.51
Compound (SMILES): NC(=O)c1cncc(-c2ccc(Cc3cc(C(=O)N[C@H]4CCCC[C@@H]4O)nn4cccc34)cc2)c1
InChIKey: AZBSXPLTLBQOGI-DHLKQENFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of recombinant human muscarinic M1 receptor co-expressing pCRE-Luc reporter gene in CHO cells assessed as stimulation of luciferase activity in presence of acetylcholine substrate measured after 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 469.55, ALogP 3.12, HBA 6, HBD 3, PSA 122.61, QED 0.4
Compound (SMILES): COc1cc2c(c(OC)c1OC)CN(CCCCCCC(=O)c1c(C)c(OC)c(OC)c(OC)c1OC)CC2
InChIKey: JXZCLOQDQDNTJF-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [125I]-RHM-4 from sigma 2 receptor in rat liver membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 545.67, ALogP 5.25, HBA 9, HBD 0, PSA 84.92, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](COCc1ccccc1)C(=O)N[C@H](CCc1ccccc1)C(=O)N[C@H](Cc1ccc(F)c(F)c1F)C(=O)NO
InChIKey: FSGOFTQPNYNSIT-CYXNTTPDSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of recombinant human MMP12 catalytic domain (Gly106 to Gly263 residues) expressed in Escherichia coli BL21 Codon Plus cells using 5-FAM/QXL520 FRET peptide as substrate preincubated for 15 mins followed by substrate addition and measured at 3 mins interval for 60 mins by fluorescence assay
Measurement: IC50 = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 614.62, ALogP 2.48, HBA 6, HBD 5, PSA 145.86, QED 0.1
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@H](NC(=O)[C@@H](N)CCCN)C[C@@H]2C(=O)NO)cc1
InChIKey: VNHNLDUXLRLXAA-BYCMXARLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin) using Mca-Lys-Pro-Leu-GlyLeu-Dpa-Ala-Arg-NH2 as substrate by fluorometric assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 429.5, ALogP -1.49, HBA 8, HBD 5, PSA 177.08, QED 0.23
Compound (SMILES): CCN(CC)CCCCCOc1ccc2occc(=O)c2c1
InChIKey: BHVOBAHKJCQZNC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]pentazocine from human sigma 1 receptor expressed in HEK293 cell membrane incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 303.4, ALogP 3.68, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)C2CCN(C(N)=O)CC2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UQQGWBXOULNAGK-XUZZJYLKSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: SPA Binding Assay: The binding of potential ligands to RORγ is measured by competition with [3H]25-hydroxycholesterol (Perkin Elmer NET674250UC) using a scintillation proximity assay (SPA) binding assay. The ligand binding domain of human RORγ (A262-S507) with an N-terminal His tag is expressed in E. coli and purified using nickel affinity chromatography. 15 μg/well RORγ (A262-S507) is incubated with test compound at varying concentrations in 3-fold serial dilution, with final concentrations ranging from 16.6 μM to 0.28 nM for 10 min at room temperature in PBS buffer (Invitrogen #14190-144) containing 0.5% fatty acid free BSA (Gemini Bio-Products, Cat. #700-107P) and 0.1% Glycerol (Sigma Cat # G5516). 10 nM of [3H] 25-hydroxycholesterol is then added, and the reaction is incubated for 10 min. 10 mg/mL of Copper-His Tag-PVT beads (Perkin Elmer cat # RPNQ0095) are added, and the mixture is incubated for 60 min. The reaction is read on a TopCount Microplate scintillation plate reader (Perkin Elmer). The competition data of the test compound over a range of concentrations was plotted as percentage inhibition of radioligand specifically bound in the absence of test compound (percent of total signal). After correcting for non-specific binding, IC50 values were determined.
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 575.53, ALogP 4.81, HBA 3, HBD 2, PSA 86.87, QED 0.51
Compound (SMILES): C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1ccc(Br)cc1)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: IKEUMUBQYMBDQV-YYSPBGNDSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B using Z-Phe-Arg-AMC fluorogenic peptide as substrate preincubated for 2 mins followed by substrate addition and measured for 5 mins by fluorescence assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 596.53, ALogP 6.07, HBA 4, HBD 2, PSA 91.22, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O)C(C)C
InChIKey: DBLMJXPJVZLBMB-JCCQREKTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 668.8, ALogP 1.73, HBA 6, HBD 5, PSA 193.79, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: GXLIGIKTBNGHEZ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) expressed in mouse BaF3 cells
Measurement: IC50 = 3.22 nM (pChEMBL 8.489999771118164)
Descriptors: MW 593.66, ALogP 6.21, HBA 9, HBD 2, PSA 120.21, QED 0.21
Compound (SMILES): Cn1cc(-c2ccc(-c3nc4cc(C(F)(F)F)ccc4[nH]3)cc2)cn1
InChIKey: KGJQZBYMVVTBJF-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 342.32, ALogP 4.65, HBA 3, HBD 1, PSA 46.5, QED 0.58
Compound (SMILES): Cc1cn([C@H](C)[C@@]2(F)CCNC2)c2nc(C(N)=O)cc(Cl)c12
InChIKey: HDYFVAJZXGMYBL-RFAUZJTJSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin)
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 324.79, ALogP 2.36, HBA 4, HBD 2, PSA 72.94, QED 0.91
Compound (SMILES): CCCSc1nc2nc(C)cc(Nc3ccc(F)cc3)n2n1
InChIKey: BPWYBJXBLUUWJK-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 3540 nM (pChEMBL 5.449999809265137)
Descriptors: MW 317.39, ALogP 3.82, HBA 6, HBD 1, PSA 55.11, QED 0.73
Compound (SMILES): O=S(=O)(c1cccc(Cl)c1)N1CCN(c2nc(NCCN3CCOCC3)nc(N3CCOCC3)n2)CC1
InChIKey: XMSAQWGCXOPTDP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) measured after 1 hr by ADP-glo plus luminescence assay
Measurement: IC50 = 37.45 nM (pChEMBL 7.429999828338623)
Descriptors: MW 553.09, ALogP 0.62, HBA 11, HBD 1, PSA 116.26, QED 0.5
Compound (SMILES): O=C(O)CNc1nc(N2CCC3(CC2)OCCO3)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: QWCWQBJSNXHFLP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 12910 nM (pChEMBL 4.889999866485596)
Descriptors: MW 468.54, ALogP 3.39, HBA 8, HBD 3, PSA 113.02, QED 0.5
Compound (SMILES): O=C(NC1CC(F)C1)c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1
InChIKey: DXGDAOQZHXJTMZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 379.22, ALogP 3.96, HBA 4, HBD 1, PSA 59.81, QED 0.75
Compound (SMILES): Fc1cccc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6cccnc6)nc45)cc23)c1
InChIKey: GMDIFHMFBSHWIB-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 406.42, ALogP 5.37, HBA 4, HBD 2, PSA 83.14, QED 0.41
Compound (SMILES): CCOC(=O)c1ccn(-c2ccc(OCC)cc2)n1
InChIKey: MLJBSQZLWKOOOT-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 260.29, ALogP 2.45, HBA 5, HBD 0, PSA 53.35, QED 0.77
Compound (SMILES): N#Cc1ccc(S(=O)(=O)NCC[C@H](N)COc2ccc(C#N)c(F)c2)cc1
InChIKey: SUZGYJGSFSLUKK-HNNXBMFYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in BHK or HEK MSR2 cells assessed as inhibition of TRPV4 agonist GSK634775 (EC80)-induced response incubated for 10 mins
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 388.42, ALogP 1.64, HBA 6, HBD 2, PSA 129, QED 0.71
Compound (SMILES): CC(=O)Nc1ccc(-c2cnn(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1
InChIKey: FNJUOHSYEKSKKT-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Displacement of [3H]-MIB from wild-type rat AR LBD measured after 16 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.44, ALogP 3.79, HBA 6, HBD 3, PSA 120.04, QED 0.51
Compound (SMILES): CCCCCCCCOc1cc(O)cc2oc3cc(O)c(O)cc3c(=O)c12
InChIKey: MYKJPZGXUHJNOJ-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of PGAM1 (unknown origin)
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 372.42, ALogP 4.8, HBA 6, HBD 3, PSA 100.13, QED 0.3
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCN)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: BNAZYIMNDSKPTA-VXQIUBSWSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 2580.91
Compound (SMILES): C#Cc1nc(Nc2cccc(C(=O)N(C)C)c2)nc2[nH]cnc12
InChIKey: SMNPXRSXMMRVQE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 306.33, ALogP 1.78, HBA 5, HBD 2, PSA 86.8, QED 0.72
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)NCCCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Br)cccc1-c1ccccc1
InChIKey: JPNHWPLRVODHHH-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 197.4 nM (pChEMBL 6.710000038146973)
Descriptors: MW 820.78, ALogP 6.77, HBA 8, HBD 3, PSA 137.15, QED 0.09
Compound (SMILES): O=S(=O)(N[C@@H]1CCN(CCCc2noc3ccccc23)C1)c1ccc(F)c(Cl)c1
InChIKey: KGCZEOUXHSFHJT-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed in CHOK1 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 5.248 nM (pChEMBL 8.279999732971191)
Descriptors: MW 437.92, ALogP 3.61, HBA 5, HBD 1, PSA 75.44, QED 0.61
Compound (SMILES): Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1-c1ccc2cc(N)ncc2c1
InChIKey: GACBILLVSLDUPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF (unknown origin) (416 to 766) assessed as using inactive phosphorylated MAP2K1 substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki < 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 394.49, ALogP 5.49, HBA 3, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): CC1CCc2ccccc2N1CC(=O)N1CCCC1
InChIKey: CMSRANMIWIKGJP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]-NMS from muscarinic M4 receptor (unknown origin) expressed in CHO-K1 cell membranes assessed as inhibition constant by radioligand competition analysis
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 258.37, ALogP 2.45, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)CCSCc2cccc(c2)CSCCNC(=O)[C@]2(C)CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC(=O)[C@H](Cc2c[nH]c3ccc(F)cc23)NC1=O
InChIKey: MUNCMINBJLDFBS-CHJZDDQASA-N
Target: Proprotein convertase subtilisin/kexin type 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NBP7
Assay: Inhibition of AlexaFluor647-tagged cyclic peptide binding to avi-tagged-biotinylated human PCSK9 measured after 2 hrs by Lance Streptavidin Europium based FRET assay
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 1429.69
Compound (SMILES): O=C(O)CC1(C(=O)NCc2nc3ccccc3s2)Cc2ccccc2C1
InChIKey: OYMIHDNBNWVHIU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 366.44, ALogP 3.17, HBA 4, HBD 2, PSA 79.29, QED 0.73
Compound (SMILES): Cc1ccc2nc(N3CCN(C)CC3)c3nncn3c2c1
InChIKey: UUXGKUILZHFZMZ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 282.35, ALogP 1.34, HBA 6, HBD 0, PSA 49.56, QED 0.67
Compound (SMILES): CC(=O)N[C@H]1[C@@H](Oc2ccccc2)OC([C@@H](OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])=C[C@@H]1O.[Na+].[Na+].[Na+]
InChIKey: AUKRTEJKPBDVMA-IJVHBUDFSA-K
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13721
Assay: Inhibition of rat liver ST6Gal-1 by HPLC-based assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 664.45, ALogP -1.73, HBA 15, HBD 8, PSA 291.68, QED 0.12
Compound (SMILES): CC(=O)N1CCN(CCCOCc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: GGFXWOWAGOHCHZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 425.36, ALogP 3.56, HBA 5, HBD 0, PSA 50.6, QED 0.64
Compound (SMILES): C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(Cl)c3)ncc2Cl)c1
InChIKey: GYNKYEVOVPMPBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) in presence of ATP preincubated 5 mins measured for 30 mins by detection reagent based HTRF analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 560.87, ALogP 5.63, HBA 7, HBD 3, PSA 102.49, QED 0.32
Compound (SMILES): N#C/N=C1/SCCN1C(=O)c1ccc(-c2cccc(F)c2)o1
InChIKey: CPZRKMFOWVVNBS-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 315.33, ALogP 3.11, HBA 5, HBD 0, PSA 69.6, QED 0.8
Compound (SMILES): O=C(O)CCCCCCOc1ccc2oc3ccccc3c(=O)c2c1
InChIKey: XCRIDRFDBDHQND-UHFFFAOYSA-N
Target: Long-chain-fatty-acid--CoA ligase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKU0
Assay: Inhibition of recombinant human ACSL6 assessed as reduction in acetyl-coA prodution incubated for 60 mins in presence of Coenzyme A, ATP and MgCl2 by MALDI-TOF MS analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 340.38, ALogP 4.36, HBA 4, HBD 1, PSA 76.74, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(N5CCOCC5)c4)ccc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: ZLNSMNBSRAECPC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 551.58, ALogP 3.78, HBA 9, HBD 3, PSA 155.9, QED 0.22
Compound (SMILES): CNC(=O)c1cnc2cc(OC)c(OC)cc2c1Nc1ccccc1CCS(C)(=O)=O
InChIKey: NZMCFAREIXJKAF-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of MTH1 (unknown origin) using 8-oxo-dGTP as substrate preincubated for 15 mins followed by substrate addition and measured after 20 mins by PPiLight detection reagent based luminescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 443.53, ALogP 2.94, HBA 7, HBD 2, PSA 106.62, QED 0.55
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)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
InChIKey: OOMPSAASMRFHFC-FDISYFBBSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I] [NIe75, Tyr77]Pyr-apelin-13 from YFP-tagged human APJ receptor expressed in HEK293 cell membranes incubated for 1 hr by gamma counting based Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1053.28
Compound (SMILES): CCCCCCCCNC(=O)O[C@@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]32)C1
InChIKey: MXDBOBBWKMUIMU-WCLVQGQUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q03145
Assay: Displacement of biotinylated ephrin-A1-Fc from recombinant mouse c-terminal His6-tagged EphA2 Fc (Ala22 to Ala535 residues) preincubated for 1 hr followed by ephrin-A1-FC addition and measured after 4 hrs by ELISA
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 531.82, ALogP 8.6, HBA 3, HBD 2, PSA 75.63, QED 0.25
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc21
InChIKey: QACTUDDPADIZLK-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 385.47, ALogP 4.7, HBA 2, HBD 2, PSA 61.44, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2cc(C(=O)NCC3CC3)nc(N(C)CCc3ccccc3)n2)CC1
InChIKey: DJHRPKRTCRUIOA-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 436.56, ALogP 1.96, HBA 6, HBD 1, PSA 81.67, QED 0.68
Compound (SMILES): COc1ccc(CN2CCCC(c3cc(C(F)F)nc4ncnn34)C2)cc1OC
InChIKey: SFLONIYJGKAXRQ-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 = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 403.43, ALogP 3.46, HBA 7, HBD 0, PSA 64.78, QED 0.63
Compound (SMILES): O=C1OC(c2ccccc2)OC(=O)C1=Cc1ccc(O)c(F)c1
InChIKey: FJKKLVKDSLDGMB-WQLSENKSSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 314.27, ALogP 2.71, HBA 5, HBD 1, PSA 72.83, QED 0.52
Compound (SMILES): COc1cc(C(=O)N2CC(C)OCC2C2CC(O)C2)cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12
InChIKey: WRTVXKUVHBSTOY-ZLEOYOFJSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 500, ALogP 4.66, HBA 7, HBD 2, PSA 97.06, QED 0.51
Compound (SMILES): O=CN(O)CCn1ccc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21
InChIKey: SKWQBORLRAILHB-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 403.48, ALogP 2.72, HBA 5, HBD 1, PSA 57.94, QED 0.3
Compound (SMILES): C[C@@H](Nc1ncnc2[nH]c(-c3cccc(C(N)=O)c3)cc12)c1ccccc1
InChIKey: KCOQVRBNUCNNCV-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 357.42, ALogP 3.9, HBA 4, HBD 3, PSA 96.69, QED 0.5
Compound (SMILES): CS(=O)(=O)c1cccc(C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OCCCN2CCOCC2)c1F
InChIKey: YIHRVXWECSKNMT-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 632.09, ALogP 5.06, HBA 9, HBD 2, PSA 122.75, QED 0.23
Compound (SMILES): C#Cc1nc(Nc2ccc(CC(N)=O)cc2)nc2[nH]cnc12
InChIKey: PNAPIWWSSSUJJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 292.3, ALogP 1.11, HBA 5, HBD 3, PSA 109.58, QED 0.62
Compound (SMILES): COc1cc2c(cc1OC)-c1cc(OCCOc3ccccn3)nc(=O)n1CC2
InChIKey: QPFPRIJHUREJAO-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T cell membranes co-expressing G-alpha assessed as inhibition of DIM-stimulated [35S]GTPgammaS binding after 90 mins by scintillation counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.42, ALogP 2.34, HBA 8, HBD 0, PSA 84.7, QED 0.57
Compound (SMILES): COc1cc(OC)cc(Sc2c[nH]c3cccc(Cl)c23)c1
InChIKey: ZDRLLVVPZGSKBS-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 incubated for 60 mins in presence of L-tryptophan by HPLC analysis
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 319.81, ALogP 4.99, HBA 3, HBD 1, PSA 34.25, QED 0.74
Compound (SMILES): COc1ccc(-c2n[nH]c(=O)o2)cc1
InChIKey: YRYGGQXFJDSZLH-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 192.17, ALogP 1.04, HBA 4, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): COc1cc(OC)cc(N2CCN(C(=O)COc3c(C)occc3=O)CC2)c1
InChIKey: CWNAAPVJZCANAN-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin) in presence of NADH and sodium pyruvate measured after 10 mins by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.42, ALogP 1.69, HBA 7, HBD 0, PSA 81.45, QED 0.74
Compound (SMILES): O=C(O)[C@H]1CC[C@H](C(=O)N2CC[C@@]3(S(=O)(=O)c4ccc(F)cc4)c4cc(Cl)c(C(F)(C(F)(F)F)C(F)(F)F)cc4CC[C@@H]23)CC1
InChIKey: NRSGHJVWWWPCST-DBJAZQRGSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat (unknown origin)
Measurement: EC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 688.03, ALogP 6.88, HBA 4, HBD 1, PSA 91.75, QED 0.27