lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)c(C)c1O
InChIKey: PJXWUXARDBIOKJ-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESU6
Assay: Inhibition of BRD4 in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NF-kappaB-mediated IL-6 expression preincubated for 30 mins followed by LPS stimulation measured after 24 hrs by ELISA
Measurement: IC50 = 23200 nM (pChEMBL 4.630000114440918)
Descriptors: MW 397.46, ALogP 4.2, HBA 7, HBD 3, PSA 130.03, QED 0.44
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)c(N)c(Cl)c1O
InChIKey: NPQKWPKFRWMJFA-GHVJWSGMSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESU6
Assay: Inhibition of BRD4 in LPS-stimulated mouse RAW264.7 cells assessed as inhibition of NF-kappaB-mediated IL-6 expression preincubated for 30 mins followed by LPS stimulation measured after 24 hrs by ELISA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 417.88, ALogP 4.55, HBA 7, HBD 3, PSA 130.03, QED 0.41
Compound (SMILES): Cc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: ICMCSLDPMGONCF-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.046 nM (pChEMBL 10.34000015258789)
Descriptors: MW 278.36, ALogP 2.53, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Clc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: IGHXRKDKKKMZEO-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.093 nM (pChEMBL 10.029999732971191)
Descriptors: MW 298.77, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): CN(C)c1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: RAILHHVYJQPGHG-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 325.39, ALogP 2.43, HBA 4, HBD 1, PSA 37.39, QED 0.88
Compound (SMILES): Cc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: NICPAYDHPZEEMW-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 296.35, ALogP 2.67, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): COc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: WMCQLMHGBWMGAH-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.076 nM (pChEMBL 10.119999885559082)
Descriptors: MW 312.34, ALogP 2.37, HBA 4, HBD 1, PSA 43.38, QED 0.88
Compound (SMILES): C(#Cc1cncc(OCC2CCC2)c1)c1ccccc1
InChIKey: IMFDMIVNQKDGNA-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nAChR expressed in HEK293 cells after 4 hrs
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 263.34, ALogP 3.66, HBA 2, HBD 0, PSA 22.12, QED 0.79
Compound (SMILES): CCCNCCOc1cncc(C#Cc2ccccc2)c1
InChIKey: PUDDTQKAZMIOOP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 280.37, ALogP 2.86, HBA 3, HBD 1, PSA 34.15, QED 0.65
Compound (SMILES): C(#Cc1cncc(OC[C@H]2CCN2)c1)c1ccccc1
InChIKey: WPVQUWLESAWSRM-MRXNPFEDSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 264.33, ALogP 2.22, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): CN1CC[C@H]1COc1cncc(C#Cc2ccccc2)c1
InChIKey: HCZDWLWWAVVIPY-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 278.36, ALogP 2.56, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): C(#Cc1cncc(OC[C@@H]2CCN2)c1)c1ccccc1
InChIKey: WPVQUWLESAWSRM-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR assessed as stimulation of [86Rb+] efflux after 2 mins by cell-based liquid scintillation counting
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 264.33, ALogP 2.22, HBA 3, HBD 1, PSA 34.15, QED 0.86
Compound (SMILES): Fc1ccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)cc1
InChIKey: JJGHHIDGFGERGB-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.083 nM (pChEMBL 10.079999923706055)
Descriptors: MW 282.32, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Fc1ccccc1C#Cc1cncc(OC[C@@H]2CCN2)c1
InChIKey: QVWSFGUFLKUANW-HNNXBMFYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.072 nM (pChEMBL 10.140000343322754)
Descriptors: MW 282.32, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Fc1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: CYQKWJWBZBKTDK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 282.32, ALogP 2.36, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): Fc1cc(F)cc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: VEPRZVRBPWNJOZ-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 300.31, ALogP 2.5, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): FC(F)(F)c1cccc(C#Cc2cncc(OC[C@@H]3CCN3)c2)c1
InChIKey: AIARDFWQNXMLKK-INIZCTEOSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]epibatidine from human alpha4beta2 nAChR after 4 hrs by cell-based assay
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 332.32, ALogP 3.24, HBA 3, HBD 1, PSA 34.15, QED 0.88
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(F)cc1c2=O
InChIKey: PNIGSYVPVQBQOJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human U87 MG cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 284.22, ALogP 2.21, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): O=C1c2c(Cl)cccc2-n2c1nc1ccccc1c2=O
InChIKey: SXBMVQSPFHEBPB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO in human U87 MG cells using L-Trp as substrate after 8 hrs
Measurement: IC50 = 227 nM (pChEMBL 6.639999866485596)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): O=C1c2ccccc2N[C@H]2[C@H](O)c3cc(F)ccc3N12
InChIKey: BDLZXBGLTVZJBC-ZIAGYGMSSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substrate
Measurement: IC50 = 6210 nM (pChEMBL 5.210000038146973)
Descriptors: MW 270.26, ALogP 2.27, HBA 3, HBD 2, PSA 52.57, QED 0.77
Compound (SMILES): O=C1c2cc(F)ccc2-n2c1nc1ccc(Cn3cc(-c4ccccc4)nn3)cc1c2=O
InChIKey: NESZVNPCJQRNKW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substrate
Measurement: IC50 = 39100 nM (pChEMBL 4.409999847412109)
Descriptors: MW 423.41, ALogP 3.38, HBA 7, HBD 0, PSA 82.67, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ncccn2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: YDNYPKDLLNMZPJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.26, ALogP 4.25, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cncnc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: NDSORUPSARDZBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.26, ALogP 4.25, HBA 4, HBD 1, PSA 71.95, QED 0.73
Compound (SMILES): Cc1cc(-c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)ccn1
InChIKey: KUZUQSLQWYRGST-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 393.3, ALogP 5.16, HBA 3, HBD 1, PSA 59.06, QED 0.67
Compound (SMILES): Cc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: YMYLYYGGKKEUPE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 460.4, ALogP 5.9, HBA 3, HBD 1, PSA 59.06, QED 0.49
Compound (SMILES): COc1cc(-c2ccnc(C)c2)ccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VBKISNMTKAPFLS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 490.43, ALogP 5.9, HBA 4, HBD 1, PSA 68.29, QED 0.45
Compound (SMILES): C=Cc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: NIYDALVYCLIMEJ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 472.41, ALogP 6.23, HBA 3, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CCc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: WAKFEUQVWCWZCS-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.43, ALogP 6.15, HBA 3, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CCCc1cc(-c2ccc(NS(=O)(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: ITVVFGALQBNWTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 4060 nM (pChEMBL 5.389999866485596)
Descriptors: MW 488.45, ALogP 6.54, HBA 3, HBD 1, PSA 59.06, QED 0.4
Compound (SMILES): Cc1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)cc(C)c1O
InChIKey: UPZISPNEBVCTRN-QURGRASLSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Displacement of fluorescein-labeled MS574 from recombinant human BRD3 BrD2 after 1 hr by fluorescence anisotropy assay
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 382.45, ALogP 4.62, HBA 6, HBD 2, PSA 104.01, QED 0.63
Compound (SMILES): COc1nn([C@H](C)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: VIOUIMQQZZCOFQ-QGZVFWFLSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 387.44, ALogP 4.92, HBA 6, HBD 0, PSA 60.5, QED 0.47
Compound (SMILES): COc1nn(Cc2ccc(CC(C)C)cc2)c(=O)o1
InChIKey: ZBCQHZORMUAUOD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 262.31, ALogP 2.09, HBA 5, HBD 0, PSA 57.26, QED 0.83
Compound (SMILES): COc1nn(Cc2ccc(-c3ccccc3)cc2)c(=O)o1
InChIKey: PZHGVPUUVVWCLI-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.3, ALogP 2.56, HBA 5, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): COc1nn(Cc2ccc(Oc3ccccc3)cc2)c(=O)o1
InChIKey: SANFQHYDLLLXLM-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 298.3, ALogP 2.69, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1nn(Cc2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: HEJHUWLBVJPWPZ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 373.41, ALogP 4.36, HBA 6, HBD 0, PSA 60.5, QED 0.5
Compound (SMILES): O=C(N1CCC(C(c2ccc3c(c2)OCO3)c2ccc3c(c2)OCO3)CC1)n1cncn1
InChIKey: CLSNATLUIXZPMV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL expressed in HEK293 cells using 2-AG as substrate
Measurement: IC50 = 0.3631 nM (pChEMBL 9.4399995803833)
Descriptors: MW 434.45, ALogP 3.25, HBA 8, HBD 0, PSA 87.94, QED 0.63
Compound (SMILES): COc1nn(C(C)c2ccc(Oc3ccccc3)cc2)c(=O)o1
InChIKey: ZRNLKAYHCWFJNL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 312.32, ALogP 3.25, HBA 6, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1nn(C(C)c2ccc(N(c3ccccc3)c3ccccc3)cc2)c(=O)o1
InChIKey: VIOUIMQQZZCOFQ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.44, ALogP 4.92, HBA 6, HBD 0, PSA 60.5, QED 0.47
Compound (SMILES): COC(=O)N1CCCCC12CCCC(O)(C#Cc1cccc(C)c1)C2
InChIKey: VRYXUAPULQXCIC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGlu5 receptor in Sprague-Dawley rat cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 341.45, ALogP 3.64, HBA 3, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(F)c1)C2
InChIKey: BWMLEHOGRQOGBL-QLPKVWCKSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 receptor expressed in CHO cells assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 61.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 303.33, ALogP 2.3, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(OC)c1)C2
InChIKey: QTDNCWWHRMDXCC-HWWDLCQESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of mGlu5 receptor in rat primary astrocytes assessed as inhibition of L-quisqualate-induced intracellular calcium mobilization preincubated for 5 mins before L-quisqualate addition by FLIPR assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 315.37, ALogP 2.17, HBA 4, HBD 1, PSA 59, QED 0.81
Compound (SMILES): COC(=O)N1[C@@H]2CC[C@H]1C[C@](O)(C#Cc1cccc(OC(F)F)c1)C2
InChIKey: UBTOWYFKXVFQIF-UOIKSKOESA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from mGlu5 receptor in Sprague-Dawley rat cortex after 1 hr by liquid scintillation counting
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 351.35, ALogP 2.76, HBA 4, HBD 1, PSA 59, QED 0.83
Compound (SMILES): COc1nn([C@H](C)c2ccc(CC(C)C)cc2)c(=O)o1
InChIKey: UOGPGTWNUJZRGE-LLVKDONJSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressed in HEK cells using 2-AG as substrate preincubated for 10 mins before substrate addition measured after 10 mins by HPLC analysis
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 276.34, ALogP 2.65, HBA 5, HBD 0, PSA 57.26, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Cn2ccnc2[N+](=O)[O-])cc1
InChIKey: HUFRGRVXHRXCPC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 325.31, ALogP 0.08, HBA 7, HBD 2, PSA 150.22, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)Cn2ccnc2[N+](=O)[O-])cc1
InChIKey: LUVYZCJSINUZFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 339.33, ALogP -0.24, HBA 7, HBD 2, PSA 150.22, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cn2ccnc2[N+](=O)[O-])cc1
InChIKey: ZYVDSGFVZXBKLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 353.36, ALogP -0.2, HBA 7, HBD 2, PSA 150.22, QED 0.52
Compound (SMILES): NS(=O)(=O)c1cccc(NC(=O)Cn2ccnc2[N+](=O)[O-])c1
InChIKey: QXMCVZVPPBSJEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 325.31, ALogP 0.08, HBA 7, HBD 2, PSA 150.22, QED 0.59
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: DFYMFHTYDQHATF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 384.44, ALogP 0.73, HBA 7, HBD 3, PSA 145.18, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: SCUSZWQZZOCWMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 398.47, ALogP 0.41, HBA 7, HBD 3, PSA 145.18, QED 0.35
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: DJCRWQDPBYNRKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 412.5, ALogP 0.45, HBA 7, HBD 3, PSA 145.18, QED 0.32
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNC(=S)Nc1cccc(S(N)(=O)=O)c1
InChIKey: FCKVWBWGKRHXOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 384.44, ALogP 0.73, HBA 7, HBD 3, PSA 145.18, QED 0.38
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNS(N)(=O)=O
InChIKey: AVSMSXHPIYIKIJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 10.1 nM (pChEMBL 8)
Descriptors: MW 249.25, ALogP -1.11, HBA 6, HBD 2, PSA 133.15, QED 0.5
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCOS(N)(=O)=O
InChIKey: PBAHHCUVLKOILA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 33.8 nM (pChEMBL 7.46999979019165)
Descriptors: MW 250.24, ALogP -0.68, HBA 7, HBD 1, PSA 130.35, QED 0.54
Compound (SMILES): NS(=O)(=O)NCCn1ccnc1[N+](=O)[O-]
InChIKey: QBYDXIGCRLBJTJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 235.22, ALogP -1.42, HBA 6, HBD 2, PSA 133.15, QED 0.48
Compound (SMILES): CS(=O)(=O)NCCn1ccnc1[N+](=O)[O-]
InChIKey: KTMBNUUWVQMNEB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 234.24, ALogP -0.66, HBA 6, HBD 1, PSA 107.13, QED 0.54
Compound (SMILES): Cc1ncc([N+](=O)[O-])n1CCNS(C)(=O)=O
InChIKey: YJPWUQZFBDDRPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 248.26, ALogP -0.35, HBA 6, HBD 1, PSA 107.13, QED 0.57
Compound (SMILES): Cc1nccn1CCCNS(N)(=O)=O
InChIKey: SIPDPZUFNBDQFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human cytosolic carbonic anhydrase-2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 218.28, ALogP -0.63, HBA 4, HBD 2, PSA 90.01, QED 0.64
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3cc(Cl)cc(Cl)c3)cc2)ccn1
InChIKey: LGBXCUAQHIUOHM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.24, ALogP 5.62, HBA 2, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: KNUCAIOJOAOGJE-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.34, ALogP 6.35, HBA 2, HBD 1, PSA 41.99, QED 0.5
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: ZZNSTCGBKYJVKR-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 438.37, ALogP 6.28, HBA 2, HBD 1, PSA 41.99, QED 0.49
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: JHIBNQJIDVCRSZ-CQSZACIVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw coexpressing DLL4 assessed as inhibition of notch processing in human TE671 cells after 3 days by dual-cell luciferase reporter gene assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 452.4, ALogP 6.84, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): Cc1cc(-c2ccc(NC(=O)[C@@H](C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cc2)ccn1
InChIKey: JHIBNQJIDVCRSZ-AWEZNQCLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.4, ALogP 6.84, HBA 2, HBD 1, PSA 41.99, QED 0.44
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cnco2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: XMEWECBJZOPGCV-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 369.23, ALogP 4.45, HBA 4, HBD 1, PSA 72.2, QED 0.74
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccco2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: OGQIHASBDUUYTP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.24, ALogP 5.05, HBA 3, HBD 1, PSA 59.31, QED 0.7
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nnco2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: HWRMSAWZMPETAY-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 370.22, ALogP 3.84, HBA 5, HBD 1, PSA 85.09, QED 0.75
Compound (SMILES): Cc1noc(-c2ccc(NS(=O)(=O)c3cc(Cl)cc(Cl)c3)cc2)n1
InChIKey: NCOYZGPRWXMZKM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.24, ALogP 4.15, HBA 5, HBD 1, PSA 85.09, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2cc[nH]n2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: VTPLTXZKMKTFBQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.25, ALogP 4.18, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-n2ccnc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: IXVQEZZFBBXSMB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 368.25, ALogP 3.98, HBA 4, HBD 1, PSA 63.99, QED 0.76
Compound (SMILES): Cc1nccn1-c1ccc(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1
InChIKey: LXIVCWUSTWHNJI-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 382.27, ALogP 4.29, HBA 4, HBD 1, PSA 63.99, QED 0.73
Compound (SMILES): O=S(=O)(Nc1ccc(-c2ccncc2)cc1)c1cc(Cl)cc(Cl)c1
InChIKey: BZUSMKVXJJRSBP-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in HEK293 cells expressing guinea pig Swedish mutant SFV-APP695sw assessed as inhibition of amyloid beta-42 production after 16 to 18 hrs by HTRF assay
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 379.27, ALogP 4.86, HBA 3, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): CCCCCCCC[C@@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1
InChIKey: IQNGGJYKFADFHE-HSZRJFAPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 448.59, ALogP 4.1, HBA 6, HBD 2, PSA 105.59, QED 0.27
Compound (SMILES): CCCN(C(C)C)[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: HSIWCIOUGIRMGE-GFCCVEGCSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity at D1 receptor by measuring its ability to displace [3H]SCH-23390 from Dopamine receptor D1 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 276.38, ALogP 2.21, HBA 3, HBD 1, PSA 55.56, QED 0.9
Compound (SMILES): CCCN[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: KARBJGIUTPWBET-SECBINFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity at D1 receptor by measuring its ability to displace [3H]SCH-23390 from Dopamine receptor D1 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 234.3, ALogP 1.09, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CC(C)N[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: FVAVMEQKDWJQEM-SECBINFHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity at D1 receptor by measuring its ability to displace [3H]SCH-23390 from Dopamine receptor D1 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 234.3, ALogP 1.09, HBA 3, HBD 2, PSA 64.35, QED 0.82
Compound (SMILES): CCCN(C1CCCC1)[C@H]1COc2cccc(C(N)=O)c2C1
InChIKey: RPTJAEIJXWMLAQ-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity at D1 receptor by measuring its ability to displace [3H]SCH-23390 from Dopamine receptor D1 in rat striatum
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 302.42, ALogP 2.74, HBA 3, HBD 1, PSA 55.56, QED 0.91
Compound (SMILES): CC#CCOc1ccc([S@@+]([O-])[C@H](C(=O)NO)C(C)C)cc1
InChIKey: YYOVZJXOBZVIQK-LHSJRXKWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 309.39, ALogP 1.73, HBA 4, HBD 2, PSA 81.62, QED 0.36
Compound (SMILES): C=C1[C@@H]([C@@]2(C)[C@@H](OC(C)=O)CC(=O)O[C@](C)(COC(C)=O)[C@@H]2C(=O)OC)[C@@H](OC=O)[C@H](OC(=O)[C@H](O)[C@H](C)CC)[C@@]2(C)[C@H](c3ccoc3)CC(=O)[C@]12O
InChIKey: KEIRAXFVAMECMP-VFOAQDGDSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Ki values for sodium fluorescein (10 uM) uptake in OATP1B1-transfected CHO cells
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 748.78, ALogP 2.12, HBA 16, HBD 2, PSA 228.47, QED 0.13
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](C)NC3CCC3)c2=O)c1F.Cl
InChIKey: VSTWQTBSAACIGV-RSAXXLAASA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vivo inhibition of monkey Gonadotropin-releasing hormone receptor
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 487.52, ALogP 3.99, HBA 6, HBD 1, PSA 65.26, QED 0.52
Compound (SMILES): O=C(c1cn(CC2CCOCC2)c2ccccc12)[C@@H]1CC12CCCCC2
InChIKey: UFZQKWQOEXXMRC-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 61.66 nM (pChEMBL 7.210000038146973)
Descriptors: MW 351.49, ALogP 5.22, HBA 3, HBD 0, PSA 31.23, QED 0.71
Compound (SMILES): O=C(c1cn(CCN2CCOCC2)c2ccccc12)[C@@H]1CC12CCCCC2
InChIKey: MUBBINBGCICILP-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human recombinant CB1 receptor expressed in CHO cells
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 366.51, ALogP 4.13, HBA 4, HBD 0, PSA 34.47, QED 0.75
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1NCCC1=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O
InChIKey: WEEHADTZCAHCEM-KQXFHTIYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]-His5, D-Tyr6]GnRH from mutant GnRHR, GnRHR S203E
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 1182.31
Compound (SMILES): CN1[C@@H]2CC[C@H]1C(c1ccccc1)C(c1ccccc1)C2
InChIKey: URXGPOFPBIBVGT-SOAISFHBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity against radioligand [3H]WIN-35428 binding at the dopamine transporter
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-RZAIGCCYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor expressed in CHO cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CNc1nc(Cl)nc2c1ncn2[C@H]1C[C@@H](OP(=O)(O)O)[C@]2(COP(=O)(O)O)C[C@H]12
InChIKey: NDCFGYFBDZLTJB-LJYOZPSBSA-N
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: The compound was evaluated for antagonist activity against phospholipase C coupled recombinant human P2Y purinoceptor 4 (P2Y4)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 469.72, ALogP 1.06, HBA 9, HBD 5, PSA 189.15, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFNRQMKMRMLZTP-NGTAMTFRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of porcine kidney renin
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 819.02, ALogP 2.6, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: AJSUGOHRKILWCK-ZZTWKDBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using the natural substrate partially pure angiotensinogen at 10e-9 M concentration
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 761.97, ALogP 3.7, HBA 8, HBD 7, PSA 203.64, QED 0.09
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CCN2CCc3ccccc3C2)CC1
InChIKey: UNJDLBOQEKJGAH-UWUNEBHHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 329.49, ALogP 3.26, HBA 2, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): CC(C)(C)OC(=O)N[C@H]1CC[C@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: LDQCWGIXZGDJNL-IYARVYRRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at D2L receptor (unknown origin) expressed in human HTLA cells assessed as beta-arrestin2 recruitment after 20 to 22 hrs by brightglo-luciferase reporter gene assay
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 456.46, ALogP 5.59, HBA 4, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CN(C)C(=O)N[C@H]1CC[C@@H](CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIKey: KPWSJANDNDDRMB-CALCHBBNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Partial agonist activity at human Gi/o-coupled D2R expressed in HEK293T cells assessed as inhibition of isoproterenol-induced cAMP accumulation preincubated for 15 mins followed by isoproterenol-stimulation and measured by Glosensor-based luminescence assay
Measurement: EC50 = 3.236 nM (pChEMBL 8.489999771118164)
Descriptors: MW 427.42, ALogP 4.34, HBA 3, HBD 1, PSA 38.82, QED 0.76
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)Nc3ccccn3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: JFSLOZHMGUEVQJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 454.58, ALogP 5.87, HBA 5, HBD 3, PSA 106.49, QED 0.43
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCOCC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: BPOAALXUMAXZIT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 447.58, ALogP 4.69, HBA 5, HBD 2, PSA 94.04, QED 0.69
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCS(=O)(=O)CC3)ccc2NC(=O)c2nc(C#N)c[nH]2)CC1
InChIKey: HKYNFPUDKGPKDB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 495.65, ALogP 4.09, HBA 6, HBD 2, PSA 118.95, QED 0.64
Compound (SMILES): CN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: PABZNWOXICIOPN-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 460.63, ALogP 4.61, HBA 5, HBD 2, PSA 88.05, QED 0.68
Compound (SMILES): CCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: ZNXXPZKXDKVVIC-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of KIT (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 474.65, ALogP 5, HBA 5, HBD 2, PSA 88.05, QED 0.62
Compound (SMILES): CC(=O)N1CCN(C(C)(C)c2ccc(NC(=O)c3nc(C#N)c[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: LCNJPGQTVUJHBZ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Fluorescence Polarization Competition Assay: A fluorescence polarization competition immunoassay was used to measure compound inhibition of CSF-1R phosphorylation of tyrosine on a synthetic CSF-1R555-568 peptide (SYEGNSYTFIDPTQ). The assay was performed in black 96-well microplates (Cat #42-000-0117, Molecular Devices, Sunnyvale, Calif.). To each well, 5 μL of compound (in 4% DMSO) were mixed with 2 μL of 3.5 nM CSF-1R, 25 mM MgCl2 in assay buffer (100 mM HEPES (hydroxyethylpiperazineethylsodiumsulfonate), pH 7.5, 1 mM DTT (dithiothreitol), 0.01% Tween-20), and 2 μL of 1540 μM peptide in assay buffer. The kinase reaction was initiated by adding 1 μL of 10 mM ATP in assay buffer. The final concentrations in the 10 uL reaction mixture were 100 mM HEPES, pH 7.5, 1 mM DTT, 0.01% Tween-20, 2% DMSO, 308 μM SYEGNSYTFIDPTQ, 1 mM ATP, 5 mM MgCl2, and 0.7 nM CSF-1R.
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 488.64, ALogP 4.53, HBA 5, HBD 2, PSA 105.12, QED 0.64
Compound (SMILES): CC1(C)CC=C(c2cc(C(C)(C)N3CCN(CCO)CC3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIKey: AWROSJBGNHPYIE-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 490.65, ALogP 3.97, HBA 6, HBD 3, PSA 108.28, QED 0.54
Compound (SMILES): COCCN1CCN(C(C)(C)c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIKey: MWSYDGNFQSXUAU-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of FMS (unknown origin)
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 504.68, ALogP 4.63, HBA 6, HBD 2, PSA 97.28, QED 0.54
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1cc3ccccc3[nH]1)CC2
InChIKey: AIMWCYZEKOOAKG-JTQLQIEISA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.4, ALogP 2.49, HBA 4, HBD 3, PSA 83.8, QED 0.68
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N[C@H]1CCc2nc(N)sc2C1
InChIKey: OPCHXZNGOYKFPJ-JQWIXIFHSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.49, ALogP 2.1, HBA 6, HBD 2, PSA 97.55, QED 0.84
Compound (SMILES): Cl.Cl.Nc1nc2c(s1)C[C@@H](NC(=O)[C@@H]1CCCN1)CC2
InChIKey: QTKCIOLFYDHNAJ-VZIDAPDWSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 266.37, ALogP 0.45, HBA 5, HBD 3, PSA 80.04, QED 0.73
Compound (SMILES): Cn1cccc1C(=O)N[C@H]1CCc2nc(N)sc2C1
InChIKey: JNFQGNNJCPRLFH-QMMMGPOBSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Modulation of human Nav1.3 by automated patch clamp electrophysiology assay
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 276.37, ALogP 1.35, HBA 5, HBD 2, PSA 72.94, QED 0.87
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NC(=O)c1ccco1)CC2
InChIKey: BQXCSESDVDALSV-ZETCQYMHSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Modulation of human Nav1.4 by automated patch clamp electrophysiology assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 263.32, ALogP 1.61, HBA 5, HBD 2, PSA 81.15, QED 0.86
Compound (SMILES): Nc1nc2c(s1)C[C@@H](NCc1ccc[nH]1)CC2
InChIKey: FSDSCIFVFZAKMK-QMMMGPOBSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Modulation of human Nav1.7 by automated patch clamp electrophysiology assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 248.35, ALogP 1.7, HBA 4, HBD 3, PSA 66.73, QED 0.77