lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOc1ccc(-c2c[nH]c(=O)c3cc(-c4ccncc4)sc23)cn1
InChIKey: QNFNNVQKMNFIAM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.42, ALogP 4.11, HBA 5, HBD 1, PSA 67.87, QED 0.6
Compound (SMILES): COc1cc(F)ccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12
InChIKey: WEPVISFEMWVLFZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 352.39, ALogP 4.47, HBA 4, HBD 1, PSA 54.98, QED 0.59
Compound (SMILES): CN(C)C(=O)c1ccccc1-c1c[nH]c(=O)c2cc(-c3ccncc3)sc12
InChIKey: ZFDGLPAZDWZCFH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 375.45, ALogP 4.02, HBA 4, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): O=c1[nH]cc(-c2cccc3cccnc23)c2sc(-c3ccncc3)cc12
InChIKey: ZFBKXLJPSOHGSJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of recombinant CDK2 expressed in baculovirus using [gamma-32P]-ATP by 33-P leadseeker assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 355.42, ALogP 4.87, HBA 4, HBD 1, PSA 58.64, QED 0.49
Compound (SMILES): CSc1nn(-c2cccc(F)c2)c2cc(C3=CCNCC3)ccc12
InChIKey: BHFXIDWQKHRXDC-UHFFFAOYSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8QZV1
Assay: Inhibition Assay: The PDE9-inhibiting activity was measured by the following method. That is, to a buffer solution containing tris(hydroxymethyl)aminomethane-hydrochloric acid (40 mM, pH 8.0), magnesium chloride (5 mM), and 2-mercaptoethanol (4 mM) were added cGMP (1 μM) and 3H-cGMP (0.33 μCi/ml) to give a substrate buffer solution. A test substance solution and an enzyme solution which had been adjusted to an optimal concentration were added thereto to perform a reaction at 30° C. The enzyme reaction was stopped by the addition of Scintillation Proximity Assay (SPA) Beads (Perkin Elmer, USA) containing 5 mM 3-isobutyl-1-methylxanthine (IBMX). For the enzyme activity, the amount of 5′-GMP, which is a reaction degradation product bound to SPA beads, was measured with a TopCount microplate reader (Hewlett Packard, USA).
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 339.44, ALogP 4.26, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CSc1nn(-c2ccc(F)cc2)c2cc(C3=CCNCC3)ccc12
InChIKey: UBRBWTYCZSKZLM-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 339.44, ALogP 4.26, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CSc1nn(-c2cccc(C)c2)c2cc(C3=CCNCC3)ccc12
InChIKey: NOQBAUMSUUEQPE-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 μM to 0.5 μM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 M fructose, 100 μM ATP and 2 nM KHK for 60 min at 25° C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 335.48, ALogP 4.43, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CSc1nn(-c2ccc(C)cc2)c2cc(C3=CCNCC3)ccc12
InChIKey: SESDCSYISZDSGQ-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Inhibition of KHK-mediated conversion of D-fructose to fructose-1-phosphate after 60 mins by high throughput mass spectrometry analysis
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 335.48, ALogP 4.43, HBA 4, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): CCc1nn(-c2ccccc2)c2cc(N3CCN(C4CCNC4)CC3)ccc12
InChIKey: VDYDBNQZHKYZSK-UHFFFAOYSA-N
Target: Ketohexokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P50053
Assay: Enzyme Assay: An enzymatic assay was developed to measure KHK-mediated conversion of D-fructose to Fructose-1-P (F-1-P) using High Throughput Mass Spectroscopy (HTMS) as a means of product detection. This assay served as a primary screen to evaluate the ability to inhibit KHK enzyme activity and it has been adapted to high throughput mass spectrometry (HTMS, BioTrove RapidFire) format for higher throughput.The compounds to be tested were dosed in 12-points concentration from 511 uM to 0.5 uM. Inhibition of the fragment, IC50, was determined in a dose-response curve under the established steady-state conditions of 200 uM fructose, 100 uM ATP and 2 nM KHK for 60 min at 25 C. The assay was carried out in 384-well plate format.
Measurement: IC50 = 2060 nM (pChEMBL 5.690000057220459)
Descriptors: MW 375.52, ALogP 3.07, HBA 5, HBD 1, PSA 36.33, QED 0.76
Compound (SMILES): CC(=O)N1CCN(c2ccc(Nc3nccc(-c4cnc5ccccn45)n3)cc2)CC1
InChIKey: CCEAKNFETFDIHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 413.49, ALogP 3.2, HBA 7, HBD 1, PSA 78.66, QED 0.55
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1nccc(-c2cnc3ccccn23)n1
InChIKey: TVELTFUDLWTOQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.51, ALogP 3.21, HBA 8, HBD 1, PSA 87.89, QED 0.51
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(F)c(-c2cnc3ccccn23)n1
InChIKey: YBJHTHAFJHFCAF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 461.5, ALogP 3.35, HBA 8, HBD 1, PSA 87.89, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Br)c(-c2cnc3ccccn23)n1
InChIKey: UBHVSGGXYKHEIW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 522.41, ALogP 3.97, HBA 8, HBD 1, PSA 87.89, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C)c(-c2cnc3ccccn23)n1
InChIKey: HXLFOHIDCPNVHE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.54, ALogP 3.52, HBA 8, HBD 1, PSA 87.89, QED 0.49
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnc3ccccn23)n1
InChIKey: JSPJZRZQPACRSQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 511.51, ALogP 4.23, HBA 8, HBD 1, PSA 87.89, QED 0.43
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(OC)c(-c2cnc3ccccn23)n1
InChIKey: SVCOVGATBWDHBS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 473.54, ALogP 3.22, HBA 9, HBD 1, PSA 97.12, QED 0.46
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(C#N)c(-c2cnc3ccccn23)n1
InChIKey: YBSJMSSCZQIUNY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 468.52, ALogP 3.08, HBA 9, HBD 1, PSA 111.68, QED 0.48
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cccn23)n1
InChIKey: VOSCTWFEMFHHLL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 495.95, ALogP 4, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(C)cccn23)n1
InChIKey: GHQJVVGAJQKDIW-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 491.98, ALogP 4.17, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(OC)cccn23)n1
InChIKey: MAMCKHRKAMEQIM-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.98, ALogP 3.87, HBA 9, HBD 1, PSA 97.12, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(N)cccn23)n1
InChIKey: HLFZUDVNWAHZBU-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 492.97, ALogP 3.45, HBA 9, HBD 2, PSA 113.91, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(CO)cccn23)n1
InChIKey: IAWVCLZSKWUVAQ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.98, ALogP 3.36, HBA 9, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(C#N)cccn23)n1
InChIKey: VSMZAXSKFFHBJF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 502.97, ALogP 3.74, HBA 9, HBD 1, PSA 111.68, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(F)ccn23)n1
InChIKey: IHWMYKUSPDQHOB-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 495.95, ALogP 4, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(C)ccn23)n1
InChIKey: SDUYCSAXQCRGNJ-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 491.98, ALogP 4.17, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1ccn2c(-c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)ncc3Cl)cnc2c1
InChIKey: HQWMHIYZVJUHKF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 507.98, ALogP 3.87, HBA 9, HBD 1, PSA 97.12, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(CO)ccn23)n1
InChIKey: PZENQMNWRNEQGA-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 507.98, ALogP 3.36, HBA 9, HBD 2, PSA 108.12, QED 0.41
Compound (SMILES): N=C(N)NCCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BLGLANVTAVMSKF-PKTZIBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 570.72, ALogP 0.72, HBA 6, HBD 7, PSA 207.35, QED 0.1
Compound (SMILES): CC(C)(C)OC(=O)CC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: SNQBIXDKXMCXGQ-RPWUZVMVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 585.73, ALogP 2.19, HBA 7, HBD 4, PSA 171.75, QED 0.17
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCCN)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: LCMZZAYNITZFAI-PKTZIBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 528.68, ALogP 1.2, HBA 6, HBD 5, PSA 171.47, QED 0.15
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BTZOUFLORPKMGE-FCHUYYIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Tos-Gly-Pro-Arg-AMC as substrate after 600 secs by fluorimetric method
Measurement: Ki = 1.29 nM (pChEMBL 8.890000343322754)
Descriptors: MW 499.64, ALogP 1.72, HBA 5, HBD 4, PSA 145.45, QED 0.29
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(C#N)ccn23)n1
InChIKey: YXHZXFRJNWHEFH-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 502.97, ALogP 3.74, HBA 9, HBD 1, PSA 111.68, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(Cl)ccn23)n1
InChIKey: VNZXNBJMCXDCSK-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.4, ALogP 4.52, HBA 8, HBD 1, PSA 87.89, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3cc(N4CCCC4)ccn23)n1
InChIKey: QNEXUFYNUMBJSS-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 547.06, ALogP 4.47, HBA 9, HBD 1, PSA 91.13, QED 0.38
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(F)cn23)n1
InChIKey: RYOADGQVMBXQNN-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 495.95, ALogP 4, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(C)cn23)n1
InChIKey: FTTYGUORGGLIEI-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 491.98, ALogP 4.17, HBA 8, HBD 1, PSA 87.89, QED 0.45
Compound (SMILES): COc1ccc2ncc(-c3nc(Nc4ccc(N5CCN(C(C)=O)CC5)cc4OC)ncc3Cl)n2c1
InChIKey: USTYCAYMLDJVPF-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 507.98, ALogP 3.87, HBA 9, HBD 1, PSA 97.12, QED 0.42
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(C#N)cn23)n1
InChIKey: KDJDCZHWFOQUSR-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 502.97, ALogP 3.74, HBA 9, HBD 1, PSA 111.68, QED 0.44
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3ccc(N(C)C)cn23)n1
InChIKey: FQVBSUZPKJKZTD-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 521.03, ALogP 3.93, HBA 9, HBD 1, PSA 91.13, QED 0.41
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2cnc3c(F)cc(F)cn23)n1
InChIKey: AOUATNRHHSRWML-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1-induced autophosphorylation of human recombinant IGF1R expressed in mouse fibroblasts by high throughput assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 513.94, ALogP 4.14, HBA 8, HBD 1, PSA 87.89, QED 0.43
Compound (SMILES): CC(C)C[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: DQTHQWDHVZBQHX-PKTZIBPZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin using Tos-Gly-Pro-Arg-AMC as substrate after 600 secs by fluorimetric method
Measurement: Ki = 0.891 nM (pChEMBL 9.050000190734863)
Descriptors: MW 513.66, ALogP 2.11, HBA 5, HBD 4, PSA 145.45, QED 0.27
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCN(c3ncccn3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: COCOPACOCDNRAM-IZLXSDGUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 675.82, ALogP 0.99, HBA 9, HBD 4, PSA 194.78, QED 0.15
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCN(C(=O)OCc3ccccc3)CC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: ODAGEWXXQNKGPN-ZWXJPIIXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 731.88, ALogP 2.33, HBA 8, HBD 4, PSA 195.3, QED 0.14
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCC(=O)N2CCNCC2)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: VMWSTSFZJLCRPU-RPBOFIJWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 597.74, ALogP 0.28, HBA 7, HBD 5, PSA 177.79, QED 0.17
Compound (SMILES): CCC(NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: HTOGBQJUJBBWIE-BPGUCPLFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 501.66, ALogP 1.16, HBA 6, HBD 7, PSA 187.04, QED 0.11
Compound (SMILES): CCC[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: PXVSKSKOTDZVPH-FCHUYYIVSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 515.68, ALogP 1.55, HBA 6, HBD 7, PSA 187.04, QED 0.1
Compound (SMILES): CC(C)[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: PAHLSHHSYZMZRN-YADHBBJMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 515.68, ALogP 1.41, HBA 6, HBD 7, PSA 187.04, QED 0.11
Compound (SMILES): C[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1
InChIKey: URPPDOVITGWCNB-OXJNMPFZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 487.63, ALogP 0.77, HBA 6, HBD 7, PSA 187.04, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)[C@H](CO)NCc1ccc(C(=N)N)cc1
InChIKey: AKONMZDZNATZKC-UXHICEINSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 503.63, ALogP -0.26, HBA 7, HBD 8, PSA 207.27, QED 0.09
Compound (SMILES): CC(C)Cc1nc2ccc(OCC(N)=O)cc2c(-c2ccccc2)c1CN
InChIKey: FYGLQYNWOKXQFN-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 purified from Caco2 cells pre-incubated for 15 mins before Gly-Pro-pNA substrate addition and measured after 60 mins
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 363.46, ALogP 3.42, HBA 4, HBD 2, PSA 91.23, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: NKXTXFLPVZGEII-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin assessed as spectrozyme TH hydrolysis after 10 mins by spectrophotometric analysis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 578.55, ALogP 4.62, HBA 12, HBD 1, PSA 170.17, QED 0.19
Compound (SMILES): COC(=O)c1c(C)oc2cc(OC)c(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OC)cc12.[Na+]
InChIKey: MTDAROGUSJQWJD-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin assessed as spectrozyme TH hydrolysis after 10 mins by spectrophotometric analysis
Measurement: IC50 = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 550.49, ALogP 3.84, HBA 12, HBD 1, PSA 170.17, QED 0.24
Compound (SMILES): COc1cc2oc(C)c(C(=O)OC(C)(C)C)c2cc1OCc1oc2cc(OC)c(OS(=O)(=O)[O-])cc2c1C(=O)OC(C)(C)C.[Na+]
InChIKey: QDGPIWXRISKZKR-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin assessed as spectrozyme TH hydrolysis after 10 mins by spectrophotometric analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 634.66, ALogP 6.18, HBA 12, HBD 1, PSA 170.17, QED 0.16
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OC(C)C)c(OCc3oc4cc(OC(C)C)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)cc12.[Na+]
InChIKey: NWFGLFKDNOODFR-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin assessed as spectrozyme TH hydrolysis after 10 mins by spectrophotometric analysis
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 634.66, ALogP 6.18, HBA 12, HBD 1, PSA 170.17, QED 0.13
Compound (SMILES): CCOC(=O)c1c(C)oc2cc(OCc3oc4cc(OC)c(OS(=O)(=O)[O-])cc4c3C(=O)OCC)c(OC)cc12.[Na+]
InChIKey: GZWLQMIXKXZRNA-UHFFFAOYSA-M
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin assessed as spectrozyme TH hydrolysis after 10 mins by spectrophotometric analysis
Measurement: IC50 = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 578.55, ALogP 4.62, HBA 12, HBD 1, PSA 170.17, QED 0.19
Compound (SMILES): CCCCCCCCCC(=O)CC(=O)NC1CCCC1
InChIKey: LEYSBJAPOFFZSZ-UHFFFAOYSA-N
Target: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Agonist activity at Pseudomonas aeruginosa LasR expressed in Escherichia coli JLD271 harboring LasR expression plasmid pJN105L and lasI-lacZ transcriptional fusion reporter pSC11-L measured after 35 mins by Miller-type beta-galactosidase reporter gene assay
Measurement: EC50 = 162.3 nM (pChEMBL 6.789999961853027)
Descriptors: MW 281.44, ALogP 4.15, HBA 2, HBD 1, PSA 46.17, QED 0.46
Compound (SMILES): Cl.O=c1c2cnc3ccccc3c2ncn1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: WMZAUZMTVDGLKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5-HT7b receptor expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 481.52, ALogP 4.57, HBA 6, HBD 0, PSA 54.26, QED 0.3
Compound (SMILES): N[C@H](Cc1cccc(Cl)c1)C(=O)N1CCN(C(=O)c2cc(F)ccc2F)CC1
InChIKey: NASCAWUSOSJBJH-GOSISDBHSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using rhodamine as substrate after 1 hrs by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 407.85, ALogP 2.47, HBA 3, HBD 1, PSA 66.64, QED 0.85
Compound (SMILES): N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)N1Cc2ccccc2C1
InChIKey: JFWNERIMAUEHNN-MRXNPFEDSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human HDAC2 using rhodamine as substrate after 1 hrs by fluorescence assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 335.23, ALogP 3.41, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCBr)cc21
InChIKey: FTQGQQTVNLOEQK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 388.35, ALogP 6.89, HBA 2, HBD 0, PSA 14.16, QED 0.29
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCC(=O)O)cc21
InChIKey: AKIKTRPNRVIETL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 367.49, ALogP 6.01, HBA 3, HBD 1, PSA 51.46, QED 0.42
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(Oc3ccccc3C(=O)O)cc21
InChIKey: DTTUKIWTBFYLBF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 415.53, ALogP 7.65, HBA 3, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)COC3=O)cc21
InChIKey: WOKBDCPDAYMRGZ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: EC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 393.48, ALogP 5.86, HBA 5, HBD 1, PSA 60.69, QED 0.37
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)CNC3=O)cc21
InChIKey: JDWJVCURCAJIMI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 392.5, ALogP 5.43, HBA 4, HBD 2, PSA 63.49, QED 0.48
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC3=C(O)C(Cc4ccc5c(c4)OCO5)N(Cc4ccccc4)C3=O)cc21
InChIKey: ATPDEEMKNFGJNJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 616.76, ALogP 8.69, HBA 6, HBD 1, PSA 73.16, QED 0.13
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCN)cc21
InChIKey: NXFCTESXAUURMR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta38 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 338.5, ALogP 5.49, HBA 3, HBD 1, PSA 40.18, QED 0.5
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OC(C)(C)C(=O)O)cc21
InChIKey: XPLJUTKGHJXIFD-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta40 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 381.52, ALogP 6.4, HBA 3, HBD 1, PSA 51.46, QED 0.41
Compound (SMILES): CCCCCCCCn1c2ccccc2c2ccc(OCCP(=O)(OCC)OCC)cc21
InChIKey: VENCTJNXLWMHDL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase activity in human H4 cells expressing APP695 assessed as increase in amyloid beta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 459.57, ALogP 7.8, HBA 5, HBD 0, PSA 49.69, QED 0.17
Compound (SMILES): Clc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1
InChIKey: NOZCKAAWPKPCNO-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human purified TDO assessed as formation of kynurenine from N-formylkynurenine preincubated for 10 mins measured after 5 to 20 mins by discontinuous colorimetric method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 254.72, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Clc1ccc2c(/C=C/c3cccnc3)c[nH]c2c1
InChIKey: PWUSXYHXDCAKDO-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human purified TDO assessed as formation of kynurenine from N-formylkynurenine preincubated for 10 mins measured after 5 to 20 mins by discontinuous colorimetric method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 254.72, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Clc1cccc2c(/C=C/c3cccnc3)c[nH]c12
InChIKey: IVKXDSVPJPLQDR-VOTSOKGWSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Competitive inhibition of human purified TDO by Henri-Michaelis-Menten equation analysis
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 254.72, ALogP 4.39, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Fc1ccc2c(/C=C/c3nnn[nH]3)c[nH]c2c1
InChIKey: JDBSZVDIUIRSDG-DAFODLJHSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human IDO1 transfected in mouse P815B clone-6 cells by HPLC analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 229.22, ALogP 1.99, HBA 3, HBD 2, PSA 70.25, QED 0.71
Compound (SMILES): O=C(O)/C=C/c1c[nH]c2cc(F)ccc12
InChIKey: ZJQAEZVFMQFBPD-DAFODLJHSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Competitive inhibition of human recombinant TDO expressed in Escherichia coli BL21 using L-tryptophan as substrate by measuring conversion of N-formylkynurenine into kynurenine after 30 mins by Michaelis-Menten steady state analysis
Measurement: Ki = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 205.19, ALogP 2.4, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2cscc21)C(=O)O
InChIKey: NDLMMSHJCJLPSY-YFKPBYRVSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P42260
Assay: Displacement of [3H]SYM2081 from rat GluK2 expressed in Sf9 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 255.25, ALogP -0.84, HBA 6, HBD 3, PSA 118.18, QED 0.66
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCOCCc3cccc4ccccc34)c2s1
InChIKey: BYUSHVMTXZIAER-QHCPKHFHSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 482.6, ALogP 3.74, HBA 7, HBD 4, PSA 103.81, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3)c2s1
InChIKey: FMRMQJKRHKYSLD-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 447.63, ALogP 2.87, HBA 7, HBD 5, PSA 97.38, QED 0.26
Compound (SMILES): CCc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: PMJJWQOFHOTBIY-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 475.68, ALogP 3.44, HBA 7, HBD 5, PSA 97.38, QED 0.23
Compound (SMILES): CCOc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1
InChIKey: LWKNIOKRJFVQBE-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 491.68, ALogP 3.27, HBA 8, HBD 5, PSA 106.61, QED 0.21
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(C(F)(F)F)c3)c2s1
InChIKey: FKVLSJZELYFVGN-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.62, ALogP 3.89, HBA 7, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(Cl)c3)c2s1
InChIKey: HZLLPPSEGLYDSB-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 482.07, ALogP 3.53, HBA 7, HBD 5, PSA 97.38, QED 0.24
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3Cl)c2s1
InChIKey: OSNANICDBBZIMG-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 482.07, ALogP 3.53, HBA 7, HBD 5, PSA 97.38, QED 0.24
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(Cl)c3Cl)c2s1
InChIKey: PEVWKBRNDRRBCW-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 516.52, ALogP 4.18, HBA 7, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCC[S+]([O-])CCCNCCc3cccc(Cl)c3)c2s1
InChIKey: HOMVMHUTJCEUHF-LSJBEEMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 498.07, ALogP 2.54, HBA 7, HBD 5, PSA 120.44, QED 0.18
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCS(=O)(=O)CCCNCCc3cccc(Cl)c3)c2s1
InChIKey: HMSZGAMZVAVPLW-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine 2 receptor
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 514.07, ALogP 2.21, HBA 8, HBD 5, PSA 131.52, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOCCCNCCc3cccc(Cl)c3)c2s1
InChIKey: SWIWUIRVOIOIIY-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 466, ALogP 2.81, HBA 7, HBD 5, PSA 106.61, QED 0.25
Compound (SMILES): Cc1c(CCN2CCOCC2)c2cc(OCC[18F])ccc2n1C(=O)c1cccc(Cl)c1Cl
InChIKey: MUXUBRNSJROXHS-FMLNDMEQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human CB2 receptor expressed in CHO cells assessed as effect on [35S]-GTPgammaS binding after 1 hrs by beta counting
Measurement: EC50 = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 479.38, ALogP 5.17, HBA 5, HBD 0, PSA 43.7, QED 0.47
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3cccc(Cl)c3)c2s1
InChIKey: JNRWMDWBIFENSQ-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 482.07, ALogP 3.53, HBA 7, HBD 5, PSA 97.38, QED 0.24
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3ccccc3Cl)c2s1
InChIKey: GVHLBPYEIBTYRR-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 482.07, ALogP 3.53, HBA 7, HBD 5, PSA 97.38, QED 0.24
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCSCCNCCc3cccc(Cl)c3Cl)c2s1
InChIKey: VSVCCWQJHSJDMV-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 516.52, ALogP 4.18, HBA 7, HBD 5, PSA 97.38, QED 0.22
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3)c2s1
InChIKey: CQRZBEVGLZUXHH-IBGZPJMESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 466, ALogP 2.81, HBA 7, HBD 5, PSA 106.61, QED 0.25
Compound (SMILES): O=c1[nH]c2c(O)ccc([C@@H](O)CNCCCOCCNCCc3cccc(Cl)c3Cl)c2s1
InChIKey: OOXNTGSMQFBSGF-SFHVURJKSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 500.45, ALogP 3.46, HBA 7, HBD 5, PSA 106.61, QED 0.23
Compound (SMILES): CN(CCOCCCNC[C@H](O)c1ccc(O)c2[nH]c(=O)sc12)CCc1ccccc1
InChIKey: AJVZNDDUZGAVJT-FQEVSTJZSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human adrenergic beta2 receptor expressed in H292 cells assessed as stimulation of cAMP accumulation after 60 mins
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 445.59, ALogP 2.5, HBA 7, HBD 4, PSA 97.82, QED 0.3
Compound (SMILES): COc1cc(Cl)ccc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: SUFZSMMSKJLENN-HWKANZROSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 320.73, ALogP 2.83, HBA 5, HBD 1, PSA 81.28, QED 0.86
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2ccc(Cl)cc2OC)nc[nH]c1=O
InChIKey: RVLIAJQJCKIVFL-FNORWQNLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 350.76, ALogP 2.8, HBA 6, HBD 1, PSA 90.51, QED 0.64
Compound (SMILES): COc1cccc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)c1
InChIKey: RLEFBPKLKPFZCI-VOTSOKGWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 286.29, ALogP 2.17, HBA 5, HBD 1, PSA 81.28, QED 0.85
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2cccc(OC)c2)nc[nH]c1=O
InChIKey: KHGNJLNSBJVYFR-BQYQJAHWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.31, ALogP 2.15, HBA 6, HBD 1, PSA 90.51, QED 0.65
Compound (SMILES): CC(=O)/C=C/c1c(Oc2c(Cl)cccc2Cl)nc[nH]c1=O
InChIKey: NLDRNMZETXSGEG-AATRIKPKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 325.15, ALogP 3.47, HBA 4, HBD 1, PSA 72.05, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/c1c(Oc2c(Cl)cccc2Cl)nc[nH]c1=O
InChIKey: RYFCZTSDUASCFB-VOTSOKGWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 355.18, ALogP 3.45, HBA 5, HBD 1, PSA 81.28, QED 0.66
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(NC(C)=O)cc2)nc[nH]c1=O
InChIKey: TXMMCYPOGAHHQH-FPYGCLRLSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 313.31, ALogP 2.12, HBA 5, HBD 2, PSA 101.15, QED 0.82
Compound (SMILES): CC(=O)/C=C/c1c(Oc2cccc(C(C)=O)c2)nc[nH]c1=O
InChIKey: LDHPMJDFFSTPQH-VOTSOKGWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 298.3, ALogP 2.37, HBA 5, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(O)cc2)nc[nH]c1=O
InChIKey: RPORAAHQTOQTLS-FARCUNLSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 272.26, ALogP 1.87, HBA 5, HBD 2, PSA 92.28, QED 0.83
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C#N)cc2)nc[nH]c1=O
InChIKey: IWGJIEBGQXSUJG-FARCUNLSSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 281.27, ALogP 2.04, HBA 5, HBD 1, PSA 95.84, QED 0.86
Compound (SMILES): COc1cc(Oc2nc[nH]c(=O)c2/C=C/C(C)=O)c(C(C)=O)cc1OC
InChIKey: MDESGINMMFGHJL-AATRIKPKSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 358.35, ALogP 2.38, HBA 7, HBD 1, PSA 107.58, QED 0.6
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccccc2C(C)=O)nc[nH]c1=O
InChIKey: BATOBHRXMQHFCJ-BQYQJAHWSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 298.3, ALogP 2.37, HBA 5, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): CC(=O)/C=C/c1c(Oc2ccc(C(C)=O)c(F)c2)nc[nH]c1=O
InChIKey: LHUAYMALPOSGKX-HWKANZROSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 316.29, ALogP 2.51, HBA 5, HBD 1, PSA 89.12, QED 0.68
Compound (SMILES): COC(=O)c1ccc(OC)cc1Oc1nc[nH]c(=O)c1/C=C/C(C)=O
InChIKey: SLOXIBORVSHHTG-GQCTYLIASA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant MET using biotinylated-poly(GT) peptide as substrate after 60 mins
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 344.32, ALogP 1.96, HBA 7, HBD 1, PSA 107.58, QED 0.63