lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[C@@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: XHAGYXYLFCHAMX-DKJSDLLJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 611.87, ALogP 3.9, HBA 6, HBD 5, PSA 154.73, QED 0.17
Compound (SMILES): C[S+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C=C[C@H](ON)C1.O=S(=O)(O)O.O=S(=O)([O-])O
InChIKey: UYUXTPGWYIOERL-BMTQDOPTSA-M
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: compound was evaluated for the inhibitor constant against human S-adenosyl-L-methionine decarboxylase
Measurement: Ki = 21200 nM (pChEMBL 4.670000076293945)
Descriptors: MW 395.47, ALogP -1.14, HBA 10, HBD 4, PSA 154.56, QED 0.28
Compound (SMILES): CC(C)CCNC(=O)[C@H](C)NC(=O)C[C@H](C)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C
InChIKey: XHAGYXYLFCHAMX-SNQOQQGOSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of cathepsin D.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 611.87, ALogP 3.9, HBA 6, HBD 5, PSA 154.73, QED 0.17
Compound (SMILES): CCNCC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: PJKNMHDTBXESRM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a assessed as S-2765 substrate hydrolysis by microplate reader analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 548.45, ALogP 4.49, HBA 6, HBD 3, PSA 129.62, QED 0.38
Compound (SMILES): CCN(CC)CC(=O)N=S(C)(=O)c1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: SKAKPCOPWDGXEH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a assessed as S-2765 substrate hydrolysis by microplate reader analysis
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 576.51, ALogP 5.22, HBA 6, HBD 2, PSA 120.83, QED 0.36
Compound (SMILES): C[S+](C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C1C=CC(ON)C1.O=S(=O)(O)O.O=S(=O)([O-])O
InChIKey: UYUXTPGWYIOERL-JYBZRTQGSA-M
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Compound was evaluated for the inhibitor constant against human S-adenosyl-L-methionine decarboxylase
Measurement: Ki = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 395.47, ALogP -1.14, HBA 10, HBD 4, PSA 154.56, QED 0.28
Compound (SMILES): B[P@@](=O)(OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)OP(=O)(O)O
InChIKey: BKMFDOGRJDKZHH-MWZJDIDNSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47900
Assay: Agonist activity at human GFP-tagged P2Y1R transfected in human 1321N1 cells assessed as induction of intracellular calcium mobilization by fluorescence assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.47
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(CN3CCCC3)s2)n2cncc12.Cl
InChIKey: VHODWRUYCQKVLT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc in COS7 cells by ELISA
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 403.56, ALogP 5.41, HBA 6, HBD 1, PSA 45.46, QED 0.48
Compound (SMILES): Br.C[S+](CCCC(N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Br-]
InChIKey: COVWVJZPVABROS-GCZTUGAKSA-M
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Compound was evaluated to inactivate the human AdoMet-DC
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 394.48, ALogP -1.09, HBA 10, HBD 4, PSA 169.12, QED 0.43
Compound (SMILES): Cc1cccc(C)c1Nc1ncc(-c2ccc(CN3CCN(C)CC3)s2)n2cncc12.Cl
InChIKey: GVAXHHUMWYNJBJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc in COS7 cells by ELISA
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.6, ALogP 4.57, HBA 7, HBD 1, PSA 48.7, QED 0.5
Compound (SMILES): Br.C[S+](CCC(N)C#N)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Br-]
InChIKey: UEPLGALAGBBUJC-BNMDHNLTSA-M
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: Compound was evaluated to inactivate the bacterial AdoMet-DC
Measurement: Ki = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 380.45, ALogP -1.48, HBA 10, HBD 4, PSA 169.12, QED 0.44
Compound (SMILES): CCN(CC)CC.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
InChIKey: TXKKGKMRHHYQFD-CAMOTBBTSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 347.22, ALogP -1.86, HBA 10, HBD 5, PSA 186.07, QED 0.39
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](CS[C@@H]1C=C[C@@H](ON)C1)O[C@H]2n1cnc2c(N)ncnc21
InChIKey: UNKMHYNDROTEMB-MGHJIYOTSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: compound was evaluated for the inhibitor constant against human S-adenosyl-L-methionine decarboxylase
Measurement: Ki = 30900 nM (pChEMBL 4.510000228881836)
Descriptors: MW 420.5, ALogP 1.15, HBA 11, HBD 2, PSA 132.56, QED 0.54
Compound (SMILES): CC1(C)O[C@@H]2[C@H](O1)[C@@H](CS[C@H]1C=C[C@H](ON)C1)O[C@H]2n1cnc2c(N)ncnc21
InChIKey: UNKMHYNDROTEMB-GTAFEMJLSA-N
Target: S-adenosylmethionine decarboxylase proenzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P17707
Assay: compound was evaluated for the inhibitory constant against human S-adenosyl-L-methionine decarboxylase
Measurement: Ki = 95200 nM (pChEMBL 4.019999980926514)
Descriptors: MW 420.5, ALogP 1.15, HBA 11, HBD 2, PSA 132.56, QED 0.54
Compound (SMILES): Cc1cc(N/N=C(/CCC(=O)[O-])C(=O)[O-])nc2ccccc12.[K+].[K+]
InChIKey: ZCZDTLTZQXALKJ-GYMWKSPMSA-L
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 301.3, ALogP 2.26, HBA 5, HBD 3, PSA 111.88, QED 0.56
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: KPTMOEWLVJTEEX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 609.72, ALogP 6.02, HBA 8, HBD 1, PSA 111.01, QED 0.13
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1cccc([N+](=O)[O-])c1
InChIKey: ZCZTWAKGRMWSEI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 608.74, ALogP 5.59, HBA 7, HBD 2, PSA 113.81, QED 0.13
Compound (SMILES): CCCCNCc1ccc(CN2CCN(c3ccccc3OC(C)C)CC2)cc1.O.O=C(O)C(=O)O
InChIKey: AFWIIFBWFCVCRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Affinity against the 5-hydroxytryptamine receptor 1A using [3H]WB-4101.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 395.59, ALogP 4.69, HBA 4, HBD 1, PSA 27.74, QED 0.59
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OC/C=C/I
InChIKey: GRBFQAPQRCVWGI-AWNIVKPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Displacement of [3H]paroxetine from mouse SERT in whole brain membrane
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 520.46, ALogP 4.82, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): CCCOc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
InChIKey: XPHITMMUIGFGET-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Displacement of [3H]paroxetine from mouse SERT in whole brain membrane
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 396.58, ALogP 4.28, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): C=CCOc1ccc(CCN2CCN(CCCc3ccccc3)CC2)cc1OC
InChIKey: YOUCZWNHBRIZLW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Displacement of [3H]paroxetine from mouse SERT in whole brain membrane
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 394.56, ALogP 4.05, HBA 4, HBD 0, PSA 24.94, QED 0.54
Compound (SMILES): COc1cc(CCN2CCN(CCCc3ccccc3)CC2)ccc1OCc1ccccc1
InChIKey: HQFTWCWZDHGHTE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Displacement of [3H]paroxetine from mouse SERT in whole brain membrane
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 444.62, ALogP 5.07, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): c1ccc(CCCN2CCN(CCc3ccc4c(c3)OCO4)CC2)cc1
InChIKey: WFAROYFSCXHRLW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Displacement of [3H]paroxetine from mouse SERT in whole brain membrane
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 352.48, ALogP 3.21, HBA 4, HBD 0, PSA 24.94, QED 0.76
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C3CCCN(C(=O)OC)C3)csc2c1=O
InChIKey: XSNLHLHGJSLJQA-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 431.49, ALogP 3.7, HBA 8, HBD 1, PSA 89.35, QED 0.68
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C3CCCN(C(=O)C(C)(C)CO)C3)csc2c1=O
InChIKey: DVOSPTOWEQEYQB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 473.57, ALogP 3.48, HBA 8, HBD 2, PSA 100.35, QED 0.57
Compound (SMILES): CCn1c(Nc2ccncc2F)nc2c(C3CCCN(C(=O)C4(C#N)CC4)C3)csc2c1=O
InChIKey: OZGMVFAOJFAKML-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of PDE3A (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.54, ALogP 3.77, HBA 8, HBD 1, PSA 103.91, QED 0.61
Compound (SMILES): C=C1CC/C=C/CC[C@@H]2[C@@H]1CC2(C)C
InChIKey: NSBBNKZXPXCEKG-IJWDBEHRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity to human PPAR-alpha LBD assessed as recruitment of fluorescein-labeled coactivator peptide by surface plasmon resonance method
Measurement: Kd = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 190.33, ALogP 4.34, HBA 0, HBD 0, PSA 0, QED 0.5
Compound (SMILES): COc1ccc(Cl)c(Nc2nc3ccccc3nc2NS(=O)(=O)c2cccc(NC(=O)C(C)(C)N)c2)c1
InChIKey: QINPEPAQOBZPOF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Reversible competitive inhibition of PI3K p110gamma (unknown origin)
Measurement: IC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 541.03, ALogP 4.51, HBA 8, HBD 4, PSA 148.33, QED 0.25
Compound (SMILES): CCCCCCc1ccc(Oc2ccccc2C#N)c(O)c1
InChIKey: RPZKERMNVCALKE-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Inhibition of Staphylococcus aureus enoyl ACP reductase
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 295.38, ALogP 5.18, HBA 3, HBD 1, PSA 53.25, QED 0.72
Compound (SMILES): COc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: PFUHEDXCYMUYNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human recombinant JAK3
Measurement: IC50 = 528 nM (pChEMBL 6.28000020980835)
Descriptors: MW 308.34, ALogP 2.75, HBA 5, HBD 1, PSA 68.52, QED 0.8
Compound (SMILES): O=C(Nc1nc2cccc(-c3cccc(OCc4ccccc4)c3)n2n1)C1CC1
InChIKey: AKDKCIMVICLWIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: JAK2 Inhibition Assay: Recombinant human JAK2 catalytic domain (amino acids 808-1132; catalog number PV4210) was purchased from Invitrogen. 0.025 mU of JAK2 was incubated with 2.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (5 mM MOPS pH 7.5, 9 mM MgAc, 0.3 mM EDTA, 0.06% Brij and 0.6 mM DTT, 1 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 90 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 384.44, ALogP 4.32, HBA 5, HBD 1, PSA 68.52, QED 0.54
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(NS(=O)(=O)C4CC4)cc3)n2n1)C1CC1
InChIKey: SPMMQJFOUIZPPM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: JAK2 Inhibition Assay: Recombinant human JAK2 catalytic domain (amino acids 808-1132; catalog number PV4210) was purchased from Invitrogen. 0.025 mU of JAK2 was incubated with 2.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (5 mM MOPS pH 7.5, 9 mM MgAc, 0.3 mM EDTA, 0.06% Brij and 0.6 mM DTT, 1 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 90 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 397.46, ALogP 2.65, HBA 6, HBD 2, PSA 105.46, QED 0.67
Compound (SMILES): N#CCc1ccccc1NCc1ccc(-c2cccc3nc(NC(=O)C4CC4)nn23)cc1
InChIKey: MACBUYCJZAASKV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: JAK2 Inhibition Assay: Recombinant human JAK2 catalytic domain (amino acids 808-1132; catalog number PV4210) was purchased from Invitrogen. 0.025 mU of JAK2 was incubated with 2.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (5 mM MOPS pH 7.5, 9 mM MgAc, 0.3 mM EDTA, 0.06% Brij and 0.6 mM DTT, 1 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 90 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 422.49, ALogP 4.42, HBA 6, HBD 2, PSA 95.11, QED 0.46
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCOCC4)cc3)n2n1)C1CC1
InChIKey: XDPDUHYHLILQIX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: JAK1 Inhibition Assay: Recombinant human JAK1 catalytic domain (amino acids 850-1154; catalog number 08-144) was purchased from Carna Biosciences. 10 ng of JAK1 was incubated with 12.5 μg polyGT substrate (Sigma catalog number P0275) in kinase reaction buffer (15 mM Tris-HCl pH 7.5, 1 mM DTT, 0.01% Tween-20, 10 mM MgCl2, 2 μM non-radioactive ATP, 0.25 μCi 33P-gamma-ATP (GE Healthcare, catalog number AH9968) final concentrations) with or without 5 μL containing test compound or vehicle (DMSO, 1% final concentration), in a total volume of 25 μL, in a polypropylene 96-well plate (Greiner, V-bottom). After 45 min at 30° C., reactions were stopped by adding of 25 μL/well of 150 mM phosphoric acid. All of the terminated kinase reaction was transferred to prewashed (75 mM phosphoric acid) 96 well filter plates (Perkin Elmer catalog number 6005177) using a cell harvester (Perkin Elmer). Plates were washed 6 times with 300 μL per well of a 75 mM phosphoric acid solution and the bottom of the plates was sealed. 40 μL/well of Microscint-20 was added, the top of the plates was sealed and readout was performed using the Topcount (Perkin Elmer). Kinase activity was calculated by subtracting counts per minute (cpm) obtained in the presence of a positive control inhibitor (10 μM staurosporine) from cpm obtained in the presence of vehicle. The ability of a test compound to inhibit this activity was determined as:Percentage inhibition=((cpm determined for sample with test compound present−cpm determined for sample with positive control inhibitor) divided by (cpm determined in the presence of vehicle−cpm determined for sample with positive control inhibitor))*100%.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 377.45, ALogP 2.58, HBA 6, HBD 1, PSA 71.76, QED 0.74
Compound (SMILES): CN1CCN(Cc2ccc(-c3cccc4nc(NC(=O)C5CC5)nn34)cc2)CC1
InChIKey: SXWRNFZIFKCSFO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition Assay: In vitro inhibition assay using various enzyme.
Measurement: IC50 = 3448 nM (pChEMBL 5.460000038146973)
Descriptors: MW 390.49, ALogP 2.49, HBA 6, HBD 1, PSA 65.77, QED 0.73
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CNC(=O)C(F)(F)F)cc3)n2n1)C1CC1
InChIKey: MPBHPDLHHIZHAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human whole blood assessed as inhibition of GM-CSF-induced pSTAT5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 403.36, ALogP 2.92, HBA 5, HBD 2, PSA 88.39, QED 0.69
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CN4CCC(F)(F)CC4)cc3)n2n1)C1CC1
InChIKey: PFKFICBDHPHHLW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human whole blood assessed as inhibition of GM-CSF-induced pSTAT5
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.46, ALogP 3.98, HBA 5, HBD 1, PSA 62.53, QED 0.69
Compound (SMILES): O=C(Nc1nc2cccc(-c3ccc(CNC4CCS(=O)(=O)C4)cc3)n2n1)C1CC1
InChIKey: UABXGLFOIASIQY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human whole blood assessed as inhibition of GM-CSF-induced pSTAT5
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.51, ALogP 2.02, HBA 7, HBD 2, PSA 105.46, QED 0.63
Compound (SMILES): CC(C)Oc1ccc(-c2nc(-c3cccc4c3cnn4CCC(=O)[O-])no2)cc1Cl.[Na+]
InChIKey: DIXCGVMXSICCHD-UHFFFAOYSA-M
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 426.86, ALogP 4.67, HBA 7, HBD 1, PSA 103.27, QED 0.46
Compound (SMILES): COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: NGJKWXIPEUHCJA-GFCCVEGCSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A1 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 51200 nM (pChEMBL 4.289999961853027)
Descriptors: MW 438.88, ALogP 3.21, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3-c3ccccc3Cl)c(=O)[nH]2)cc1
InChIKey: NGJKWXIPEUHCJA-LBPRGKRZSA-N
Target: High affinity 3',5'-cyclic-AMP phosphodiesterase 7A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13946
Assay: Inhibition of PDE7A1 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.88, ALogP 3.21, HBA 7, HBD 3, PSA 113.93, QED 0.43
Compound (SMILES): COc1ccc(NC(=O)[C@@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1
InChIKey: UBBCZBKJYNXHGT-GFCCVEGCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 90.6 nM (pChEMBL 7.039999961853027)
Descriptors: MW 396.45, ALogP 2.68, HBA 7, HBD 3, PSA 113.93, QED 0.59
Compound (SMILES): COc1ccc(NC(=O)[C@H](C)Nc2nc3c(cnn3C3CCCC3)c(=O)[nH]2)cc1
InChIKey: UBBCZBKJYNXHGT-LBPRGKRZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5A1 catalytic domain (unknown origin) using [3H]-cGMP/[3H]-cAMP as substrate after 15 mins by liquid scintillation counting analysis
Measurement: IC50 = 417 nM (pChEMBL 6.380000114440918)
Descriptors: MW 396.45, ALogP 2.68, HBA 7, HBD 3, PSA 113.93, QED 0.59
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(c2)-c2ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)cc2-3)[nH]1)C(C)C
InChIKey: JXWLEZURBXBGKR-CUPIEXAXSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in patient-derived HCV genotype 2a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 48.79 nM (pChEMBL 7.309999942779541)
Descriptors: MW 736.87, ALogP 6.2, HBA 8, HBD 4, PSA 174.64, QED 0.13
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3c(=O)c4cc(-c5cnc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]5)ccc4oc3c2)[nH]1)C(C)C
InChIKey: MLMNGONWXBBVRE-ANFUHZJESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A Y93H mutant in HCV genotype 1a assessed as decrease in viral replication
Measurement: EC50 = 1730 nM (pChEMBL 5.760000228881836)
Descriptors: MW 780.88, ALogP 5.81, HBA 10, HBD 4, PSA 204.85, QED 0.13
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccccc1)N(CCCCCCn1ccnc1/C=N/O)CC2
InChIKey: BCLNLHPADHWIJF-ZTKZIYFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of tabun-inhibited human acetylcholinesterase assessed as dissociation constant
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 462.59, ALogP 4.92, HBA 7, HBD 1, PSA 72.11, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)Nc2ccccc2)cc1
InChIKey: RAJOFUINILIQDK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 373.4 nM (pChEMBL 6.429999828338623)
Descriptors: MW 390.47, ALogP 1.55, HBA 4, HBD 4, PSA 130.39, QED 0.51
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccccc2)cc1
InChIKey: WTYBGEXCVVUKCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 404.49, ALogP 1.59, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCc2ccccc2)cc1
InChIKey: JCCDIFAGFKPVRO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 404.49, ALogP 1.23, HBA 4, HBD 4, PSA 130.39, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)NCc2ccccc2)cc1
InChIKey: FQRCKFLQNUDOSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase 3 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 418.52, ALogP 1.27, HBA 4, HBD 4, PSA 130.39, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)CCCNC(=O)NCCc2ccccc2)cc1
InChIKey: FTNXMXKINNNZSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase 3 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 418.52, ALogP 1.27, HBA 4, HBD 4, PSA 130.39, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCCNC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GIXRHINNRGUEBQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human recombinant carbonic anhydrase 3 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 449.49, ALogP 1.5, HBA 6, HBD 4, PSA 173.53, QED 0.24
Compound (SMILES): Cc1ccc2oc(=O)c(-c3ccc([N+](=O)[O-])cc3)cc2c1
InChIKey: XGJDMHWEDXLYCE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAO-B using p-tyramine as substrate incubated for 15 mins by horseradish peroxidase based fluorescence microplate reader analysis
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 281.27, ALogP 3.68, HBA 4, HBD 0, PSA 73.35, QED 0.41
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCC)[C@@H](OC)O[C@H](CSCCNC(=S)NCCN(CCN)CCN)[C@H]1OC(=O)CCCCC.Cl
InChIKey: QKQGRGBGMWYFLC-BRMFPKAYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor signal after 2 to 4 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 736.05, ALogP 3.25, HBA 13, HBD 4, PSA 176.7, QED 0.04
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](O[C@H]2O[C@H](CSCCN)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]2OC(=O)CCCCC)O[C@H](CSCCN)[C@H]1OC(=O)CCCCC.Cl
InChIKey: NIBWWMVWEOQYAN-LXRYQADYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor signal after 2 to 4 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1049.44
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](O[C@H]2O[C@H](Cn3cc(CNC(=S)NCCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CNC(=S)NCCN)nn2)[C@H]1OC(=O)CCCCC.Cl
InChIKey: WXOAKWCJLAFUHM-QNVZYURYSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor signal after 2 to 4 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 1295.68
Compound (SMILES): CCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](O[C@H]2O[C@H](Cn3cc(CN(CCN)CCN)nn3)[C@@H](OC(=O)CCCCC)[C@H](OC(=O)CCCCC)[C@H]2OC(=O)CCCCC)O[C@H](Cn2cc(CN(CCN)CCN)nn2)[C@H]1OC(=O)CCCCC.Cl
InChIKey: DZOOVERCMBDRSR-QNNMRZDFSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUK6
Assay: Antagonist activity at mouse TLR4 expressed in HEK293 cells co-transfected with mouse MD-2/CD14 assessed as inhibition of LPS-stimulated receptor signal after 2 to 4 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1263.63
Compound (SMILES): CC(=N)NCCC[C@H](NC(=O)C12CC3CC(CC(C3)C1)C2)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZSNBKIJZDPKMTI-VTZSGNMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human MOR expressed in African green monkey COS-1 cells after 1 hr
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 481.64, ALogP 2.27, HBA 4, HBD 5, PSA 137.17, QED 0.19
Compound (SMILES): CC(C)C[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=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)N(C)C(=O)[C@H](N)Cc1ccc(O)cc1
InChIKey: UQGBICZACVFETI-QCFZGYDASA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]YVP from human NPFF1 receptor expressed in CHO cells after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1111.32
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC1(Nc2ccccc2)CCN(Cc2ccccc2)CC1
InChIKey: ZMCMZCLBPMDLQR-QFIPXVFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR expressed in HEK293 cells after 60 mins by scintillation counting analysis
Measurement: Ki = 3.39 nM (pChEMBL 8.470000267028809)
Descriptors: MW 451.62, ALogP 1.84, HBA 5, HBD 6, PSA 132.29, QED 0.18
Compound (SMILES): Nc1nc2cccc(-c3ccc(CN4CCS(=O)(=O)CC4)cc3)n2n1
InChIKey: BYWJAVQGRJEEHH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in human whole blood assessed as inhibition of GM-CSF-induced pSTAT5
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.44, ALogP 1.21, HBA 7, HBD 1, PSA 93.59, QED 0.76
Compound (SMILES): O=C1[C@@H](c2ccc(O)cc2)[C@H](c2ccc(O)cc2)N1c1ccc(O)cc1
InChIKey: BMKPNQVPLOCMLU-PMACEKPBSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Displacement of fluorescein-labeled estrogen from human recombinant ERbeta by fluorescence polarization based competitive binding affinity assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 347.37, ALogP 3.68, HBA 4, HBD 3, PSA 81, QED 0.63
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(CN4CCOCC4)cc3)cc3c2cnn3C2CCCC2)c(=O)[nH]1
InChIKey: ZOIBZSZLMJDVDQ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild-type EZH2 in human OCI-LY19 cells assessed as reduction of H3K27me3 level after 96 hrs by ELISA assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 539.68, ALogP 4.89, HBA 6, HBD 2, PSA 92.25, QED 0.35
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cnccc3[nH]2)cc1OC
InChIKey: OIWJNGHQRPXRQL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 344.4, ALogP 2.71, HBA 6, HBD 2, PSA 89.13, QED 0.67
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cncnc3[nH]2)cc1OC
InChIKey: HMQXROGMLNLODZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 345.38, ALogP 2.1, HBA 7, HBD 2, PSA 102.02, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3nccnc3[nH]2)cc1OC
InChIKey: HOEMAHQNUDDBGC-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 345.38, ALogP 2.1, HBA 7, HBD 2, PSA 102.02, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cc(Cl)cnc3[nH]2)cc1OC
InChIKey: JPROKJDNDHXYFM-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 9780 nM (pChEMBL 5.010000228881836)
Descriptors: MW 378.84, ALogP 3.36, HBA 6, HBD 2, PSA 89.13, QED 0.64
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3cc(Br)cnc3[nH]2)cc1OC
InChIKey: JUCGNKQFKNDLCH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 423.29, ALogP 3.47, HBA 6, HBD 2, PSA 89.13, QED 0.59
Compound (SMILES): COc1ccc2nc(SCC(=O)Nc3ccc(OC)c(OC)c3)[nH]c2n1
InChIKey: KOKPKDBIGIDNQJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 374.42, ALogP 2.71, HBA 7, HBD 2, PSA 98.36, QED 0.61
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(C)ccnc3[nH]2)cc1OC
InChIKey: KSAGWPLOVLFHSB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 7590 nM (pChEMBL 5.119999885559082)
Descriptors: MW 358.42, ALogP 3.01, HBA 6, HBD 2, PSA 89.13, QED 0.66
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(N)ncnc3[nH]2)cc1OC
InChIKey: NGBAMKJRNWANOO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 360.4, ALogP 1.68, HBA 8, HBD 3, PSA 128.04, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(=O)[nH]cnc3[nH]2)cc1OC
InChIKey: KPTGCRIQENCNRN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 361.38, ALogP 1.39, HBA 7, HBD 3, PSA 121.99, QED 0.57
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(OC)nc(N)nc3[nH]2)cc1OC
InChIKey: GVBFLWDPVQORSJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 42200 nM (pChEMBL 4.380000114440918)
Descriptors: MW 390.43, ALogP 1.69, HBA 9, HBD 3, PSA 137.27, QED 0.51
Compound (SMILES): CCOc1nc(N)nc2[nH]c(SCC(=O)Nc3ccc(OC)c(OC)c3)nc12
InChIKey: UPEIOFNOJMJECD-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 404.45, ALogP 2.08, HBA 9, HBD 3, PSA 137.27, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(OC(C)C)nc(N)nc3[nH]2)cc1OC
InChIKey: YFYBUEHTQTUMTB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 89700 nM (pChEMBL 4.050000190734863)
Descriptors: MW 418.48, ALogP 2.47, HBA 9, HBD 3, PSA 137.27, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(N)nc(N)nc3[nH]2)cc1OC
InChIKey: RFXMLOZSUZPOIH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 375.41, ALogP 1.27, HBA 9, HBD 4, PSA 154.06, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(SC)nc(N)nc3[nH]2)cc1OC
InChIKey: MMZQZPPWCZCFSR-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 67900 nM (pChEMBL 4.170000076293945)
Descriptors: MW 406.49, ALogP 2.4, HBA 9, HBD 3, PSA 128.04, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(N)nc(SC)nc3[nH]2)cc1OC
InChIKey: SHJDPACRLGMLMN-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 406.49, ALogP 2.4, HBA 9, HBD 3, PSA 128.04, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(=O)[nH]c(=O)[nH]c3[nH]2)cc1OC
InChIKey: JYXYUNUYLFOUAX-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive inhibition of human NPP1 using ATP as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 377.38, ALogP 0.69, HBA 7, HBD 4, PSA 141.96, QED 0.46
Compound (SMILES): CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCc4ccc(C(=O)O)cc4)cc3)c(=O)n2C1c1ccc(N(C)C)cc1
InChIKey: DZZGCYCFYKRHAI-OVVQPSECSA-N
Target: Tyrosine-protein phosphatase non-receptor type 18 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99952
Assay: Inhibition of PTPN18 (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 = 26400 nM (pChEMBL 4.579999923706055)
Descriptors: MW 597.69, ALogP 4.14, HBA 9, HBD 1, PSA 110.43, QED 0.29
Compound (SMILES): Cc1cccc(CSc2nnc(NC(=O)CSc3nc4ccc(N5C(=O)c6ccccc6C5=O)cc4s3)s2)c1
InChIKey: YXXHMCHMAVOSQR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 18 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99952
Assay: Inhibition of PTPN18 (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 589.75, ALogP 6.28, HBA 10, HBD 1, PSA 105.15, QED 0.13
Compound (SMILES): CCN1C(=O)N/C(=C/c2ccc(OCc3ccc(C(=O)O)cc3)c(I)c2)C1=O
InChIKey: KQGWVYRXAQEKEX-MHWRWJLKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P54829
Assay: Inhibition of STEP (unknown origin) assessed as reduction in pNPP hydrolysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 492.27, ALogP 3.48, HBA 4, HBD 2, PSA 95.94, QED 0.37
Compound (SMILES): CC(C)=CCC/C(C)=C\Cc1c(O)cc(O)c(C(=O)CCc2ccc(O)cc2)c1O
InChIKey: CQWUAFIQKBZOAW-IDUWFGFVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by spectrofluorimetry
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 410.51, ALogP 5.56, HBA 5, HBD 4, PSA 97.99, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)c(C#N)c(=O)n3Cc3ccc(F)cc3F)s2)c1
InChIKey: WPGIFTVVEKGIGJ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 550.53, ALogP 5.86, HBA 6, HBD 0, PSA 79.93, QED 0.29
Compound (SMILES): N#Cc1c(C(F)(F)F)cc(-c2ccc(Oc3ccccc3)cc2)n(Cc2ccc(F)cc2F)c1=O
InChIKey: SWBBNSPWRVCYAE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 482.41, ALogP 6.52, HBA 4, HBD 0, PSA 55.02, QED 0.3
Compound (SMILES): Cc1cc(CC(=O)O)ccc1-c1ccc(-c2cc(C(F)(F)F)c(C#N)c(=O)n2Cc2ccc(F)cc2F)s1
InChIKey: WZMZHHPXANSLBG-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 544.5, ALogP 6.4, HBA 5, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3Cc3ccc(F)cc3F)s2)c1
InChIKey: KMTFPMRUPSWRTQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 498.5, ALogP 6.03, HBA 5, HBD 0, PSA 51.96, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIKey: DIRKHQVAVLSYMA-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 482.94, ALogP 6.34, HBA 5, HBD 0, PSA 51.96, QED 0.34
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3C(F)(F)F)s2)c1
InChIKey: XQWURCYLMCTAFE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 516.49, ALogP 6.71, HBA 5, HBD 0, PSA 51.96, QED 0.28
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)cc2)c1
InChIKey: STNGIHCHDLCYEV-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)c2)c1
InChIKey: VOOZJAGZCXOELE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): COC(=O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIKey: ZXTOKWKHXXGVMT-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 472.98, ALogP 5.11, HBA 7, HBD 0, PSA 78.26, QED 0.38
Compound (SMILES): CC(C)(O)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)s2)n(-c2ccccc2Cl)n1
InChIKey: SALZQMSOIKCKNM-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 473.02, ALogP 5.55, HBA 6, HBD 1, PSA 72.19, QED 0.41
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(-n3cc(C(F)(F)F)nc3-c3ccccc3Cl)cc2)c1
InChIKey: IWVRHURFJVBGSF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 476.91, ALogP 6.28, HBA 4, HBD 0, PSA 51.96, QED 0.35
Compound (SMILES): CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2Cl)n1
InChIKey: JDYKELQKNHNOIN-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha/oxysterols receptor LXR-beta (PROTEIN COMPLEX), Homo sapiens
UniProt: P19793
Assay: Binding affinity to LXRbeta-RXRalpha heterodimer (unknown origin) expressed in insect cells by scintillation proximity assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 466.99, ALogP 5.49, HBA 5, HBD 1, PSA 72.19, QED 0.42