lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC1=CC(=O)CCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: GNOMSTRWPWTGQT-GOSISDBHSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 435.53, ALogP 5.72, HBA 6, HBD 2, PSA 79.8, QED 0.4
Compound (SMILES): C[C@@H](NC1=CC(=O)CC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: SLXBPJKJXMRHKG-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 421.5, ALogP 5.33, HBA 6, HBD 2, PSA 79.8, QED 0.44
Compound (SMILES): C[C@@H](NC1=CC(=O)NCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: WXHTZLXDTNQRJE-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 436.52, ALogP 4.49, HBA 6, HBD 3, PSA 91.83, QED 0.41
Compound (SMILES): C[C@@H](NC1=CC(=O)CNC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1
InChIKey: MMOHLOVDPKIQDH-QGZVFWFLSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 436.52, ALogP 4.14, HBA 7, HBD 3, PSA 91.83, QED 0.42
Compound (SMILES): COc1cc(-c2ccncc2)cc2cnc(Nc3ccc([C@@H](C)NC(C)=O)cc3)nc12
InChIKey: VTMWOMKMTOKMTQ-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 413.48, ALogP 4.64, HBA 6, HBD 2, PSA 89.03, QED 0.48
Compound (SMILES): COc1cc2nc(Nc3ccc([C@@H](C)NC(C)=O)cc3)ncc2cc1-c1ccncc1
InChIKey: SPSZPMDJMNJFLD-OAHLLOKOSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 413.48, ALogP 4.64, HBA 6, HBD 2, PSA 89.03, QED 0.48
Compound (SMILES): CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)c(Cl)cc3n2)cc1
InChIKey: WZPNFHSAINJZCW-CQSZACIVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 417.9, ALogP 5.29, HBA 5, HBD 2, PSA 79.8, QED 0.46
Compound (SMILES): CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)cc(Cl)c3n2)cc1
InChIKey: RGVHQBDVDQIYNS-CQSZACIVSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 417.9, ALogP 5.29, HBA 5, HBD 2, PSA 79.8, QED 0.46
Compound (SMILES): CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)c(C)cc3n2)cc1
InChIKey: HHCGZHIZMMSLLF-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 397.48, ALogP 4.94, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): CC(=O)N[C@H](C)c1ccc(Nc2ncc3cc(-c4ccncc4)cc(C)c3n2)cc1
InChIKey: XQQGBYZGHLCQFB-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant N-terminus His-tagged BRAF V600E mutant expressed in Sf9 cells coexpressing CDC37 using biotinylated MEK as substrate and MgCl2 incubated for 20 mins prior to MgCl2 addition measured after 1 hr in presence of 10 uM ATP
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 397.48, ALogP 4.94, HBA 5, HBD 2, PSA 79.8, QED 0.5
Compound (SMILES): Cn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: KXVIRBDVITZEPK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 38200 nM (pChEMBL 4.420000076293945)
Descriptors: MW 206.21, ALogP -0.75, HBA 6, HBD 4, PSA 131.52, QED 0.36
Compound (SMILES): CCCn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: AZIONTCNMPXWLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 234.27, ALogP 0.12, HBA 6, HBD 4, PSA 131.52, QED 0.44
Compound (SMILES): CC(C)n1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: FFFBLOKFGMOYDL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 234.27, ALogP 0.29, HBA 6, HBD 4, PSA 131.52, QED 0.44
Compound (SMILES): CC(C)Cn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: QVRDHSBJQFKSRS-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.29, ALogP 0.37, HBA 6, HBD 4, PSA 131.52, QED 0.46
Compound (SMILES): CCn1cnc2c(NC(=N)N)nc(N)nc21
InChIKey: QWMHGUQVUMPWQV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 220.24, ALogP -0.27, HBA 6, HBD 4, PSA 131.52, QED 0.41
Compound (SMILES): N=C(N)Nc1nc(N)nc2c1ncn2CC(F)(F)F
InChIKey: FBGITNMATNXWPI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.21, ALogP 0.28, HBA 6, HBD 4, PSA 131.52, QED 0.46
Compound (SMILES): N=C(N)Nc1nc(N)nc2c1ncn2CCO
InChIKey: RQLXVZVUCTVUTR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of recombinant CDK1/cyclin B (unknown origin) using histone H1 as substrate in presence of [gamma-33P]ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 236.24, ALogP -1.29, HBA 7, HBD 5, PSA 151.75, QED 0.33
Compound (SMILES): COc1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: PEMQHAPIVQKWHA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain cortex using acetylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 68.74 nM (pChEMBL 7.159999847412109)
Descriptors: MW 620.84, ALogP 10.38, HBA 5, HBD 1, PSA 51.97, QED 0.13
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccccc3)n2CCCCCCCNc2c3c(nc4ccccc24)CCCC3)cc1
InChIKey: SUVANQLPUCYOBU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of AChE in Wistar rat brain cortex using acetylthiocholine iodide as substrate by Ellman's colorimetric method
Measurement: IC50 = 72.1 nM (pChEMBL 7.139999866485596)
Descriptors: MW 635.81, ALogP 10.28, HBA 6, HBD 1, PSA 85.88, QED 0.08
Compound (SMILES): Oc1cccc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)sc23)c1
InChIKey: ZCWXCBKGPJOAFQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition Assay: The inhibitory activity measurement against the kinases mentioned above was measured in the kinase inhibition reaction mixture containing 2 ul purified kinase protein (10-50 ng), 20 mM Tris-HCl, pH 8.0, 5 mM MgCl2, 0.5 mM dithiothreitol, 0.01 mM ATP, 4 ug of poly(D4Y)n peptide substrate (Promega), 0.2 uCi of 32P-ATP and the each compound shown in tablel. The mixture was incubated for 15 min at 30° C. and the reaction was then ended by adding a half volume of 30% phosphoric acid solution. Subsequently, the reaction mixture solution was spotted in avidin coated membrane (Promega). This membrane was washed using 50 mM phosphate, 0.1N NaCl buffer (pH 6.0) solution for 10 min 5 times and then the radioactivity of each spot was quantified by using a BAS image analyzer (Fuji).
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 417.53, ALogP 5.24, HBA 6, HBD 2, PSA 57.62, QED 0.46
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: UYAJMVJVPHCOJN-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 380.45, ALogP 4.31, HBA 4, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): Cc1cc(Cl)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: ZSAYLDOAAMKKJP-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 400.87, ALogP 4.65, HBA 4, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: MXYXKUBTRKHYAM-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 100.56 nM (pChEMBL 7)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: CZCBVFVSSWZKPW-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 37.1 nM (pChEMBL 7.429999828338623)
Descriptors: MW 478.6, ALogP 3.75, HBA 6, HBD 1, PSA 65.77, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(Cl)cc(CN3CCN(C)CC3)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: ZHAGZTJIWAFRBI-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 499.02, ALogP 4.09, HBA 6, HBD 1, PSA 65.77, QED 0.43
Compound (SMILES): COc1cc(CN2CCN(C)CC2)cc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: DNMQPIQPJLMWPY-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 494.6, ALogP 3.45, HBA 7, HBD 1, PSA 75, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCOCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: FKYSRBZUEXVNJW-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 775.9 nM (pChEMBL 6.110000133514404)
Descriptors: MW 519.53, ALogP 4.54, HBA 6, HBD 1, PSA 71.76, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: FXUBVXGXYWZNJY-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 517.56, ALogP 5.69, HBA 5, HBD 1, PSA 62.53, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cc(CN3CCCC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: UHWZHRQDJOKBQY-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 131.36 nM (pChEMBL 6.880000114440918)
Descriptors: MW 503.53, ALogP 5.3, HBA 5, HBD 1, PSA 62.53, QED 0.38
Compound (SMILES): CCc1ccc(C(=O)Nc2cc(CN3CCN(C)CC3)cc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: DDLPXZXBWGJRGK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-KIT (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr prior to substrate addition measured after 2 hrs by FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 546.6, ALogP 4.71, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3ccc(Cl)c(C#Cc4cnc5ccnn5c4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: NYVPWRKNAAFYQA-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 172.65 nM (pChEMBL 6.760000228881836)
Descriptors: MW 552.99, ALogP 4.8, HBA 6, HBD 1, PSA 65.77, QED 0.37
Compound (SMILES): CN1CCN(Cc2cc(NC(=O)c3cccc(C#Cc4cnc5ccnn5c4)c3)cc(C(F)(F)F)c2)CC1
InChIKey: GYBZVTMKISJGBF-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 93.65 nM (pChEMBL 7.03000020980835)
Descriptors: MW 518.54, ALogP 4.15, HBA 6, HBD 1, PSA 65.77, QED 0.41
Compound (SMILES): COc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)cc1
InChIKey: WRMITRKGBHCESG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 3.7, HBA 5, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Br)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: WHHSWSVEDVSZHP-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.29, ALogP 4.45, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(I)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: QCSTWBWDCAMLSP-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.29, ALogP 4.29, HBA 4, HBD 1, PSA 59.29, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: LAXWYKGMTZIWKO-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 73.84 nM (pChEMBL 7.130000114440918)
Descriptors: MW 420.39, ALogP 4.71, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2)cc1C#Cc1cnc2ccnn2c1
InChIKey: FKVIDACDTYZVOU-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 420.39, ALogP 4.71, HBA 4, HBD 1, PSA 59.29, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(OC(C)C)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: MFZCBEQXFXXPNC-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 410.48, ALogP 4.48, HBA 5, HBD 1, PSA 68.52, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N(C)C)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: RMTWWCQSUKKIAZ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 395.47, ALogP 3.76, HBA 5, HBD 1, PSA 62.53, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(-n3ccnc3)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: VVIMBTCNEFBEEY-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.46, ALogP 3.88, HBA 6, HBD 1, PSA 77.11, QED 0.45
Compound (SMILES): Cc1cn(-c2cccc(NC(=O)c3ccc(C)c(C#Cc4cnc5ccnn5c4)c3)c2)cn1
InChIKey: VNWJQJZPFFNAKE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 432.49, ALogP 4.18, HBA 6, HBD 1, PSA 77.11, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(CN3CCN(C)CC3)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: ABFDFDOPULQNHT-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 3.44, HBA 6, HBD 1, PSA 65.77, QED 0.47
Compound (SMILES): Cc1ccc(C(=O)NC(C)C)cc1C#Cc1cnc2ccnn2c1
InChIKey: LIGJIQAEZFSGOU-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.38, ALogP 2.58, HBA 4, HBD 1, PSA 59.29, QED 0.74
Compound (SMILES): CCCCNC(=O)c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1
InChIKey: PFQKMGZTPAMJKD-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.41, ALogP 2.97, HBA 4, HBD 1, PSA 59.29, QED 0.59
Compound (SMILES): Cc1ccc(C(=O)NCC(C)C)cc1C#Cc1cnc2ccnn2c1
InChIKey: CUXDTXRODFHEHG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 332.41, ALogP 2.82, HBA 4, HBD 1, PSA 59.29, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NC2CCCCC2)cc1C#Cc1cnc2ccnn2c1
InChIKey: ZFRVWRQOQJYXCC-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 358.45, ALogP 3.5, HBA 4, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): Cc1ccc(C(=O)NC2CCCC2)cc1C#Cc1cnc2ccnn2c1
InChIKey: VUJQGYIVERKNSC-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.42, ALogP 3.11, HBA 4, HBD 1, PSA 59.29, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2)cc1C#Cc1cnc2ccnn2c1
InChIKey: RRUSGGIRDBKDGI-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.4, ALogP 3.69, HBA 4, HBD 1, PSA 59.29, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2C)cc1C#Cc1cnc2ccnn2c1
InChIKey: RRINNNNCYXUFKE-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 4, HBA 4, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): Cc1cccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: FLOSOQYXYAJVAG-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 4, HBA 4, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)cc1
InChIKey: BCABRBNGPCXUDA-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 366.42, ALogP 4, HBA 4, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): Cc1ccc(C(=O)Nc2ccccc2Cl)cc1C#Cc1cnc2ccnn2c1
InChIKey: BXQRDOOCYOERLZ-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 4.34, HBA 4, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Cl)c2)cc1C#Cc1cnc2ccnn2c1
InChIKey: PSBGROLQRNSAMY-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 4.34, HBA 4, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(Cl)cc2)cc1C#Cc1cnc2ccnn2c1
InChIKey: JGRXVSSCBUCMIT-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 386.84, ALogP 4.34, HBA 4, HBD 1, PSA 59.29, QED 0.52
Compound (SMILES): COc1ccccc1NC(=O)c1ccc(C)c(C#Cc2cnc3ccnn3c2)c1
InChIKey: INQIIYZNPFFIAO-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 3.7, HBA 5, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): COc1cccc(NC(=O)c2ccc(C)c(C#Cc3cnc4ccnn4c3)c2)c1
InChIKey: XPQJKJDXIUJKQM-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 (unknown origin) using fluorescein-labeled poly GAT as substrate incubated for 1 hr prior to substrate addition measured after 1 hr by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.42, ALogP 3.7, HBA 5, HBD 1, PSA 68.52, QED 0.55
Compound (SMILES): CCCC(CCC)C(=O)N[C@H](COc1ccc(/C=C/C(=O)NO)cc1OC)Cc1c[nH]c2ccccc12
InChIKey: XXQDYFIYFPZTLZ-JLQMKUNGSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated with enzyme for 5 mins prior to substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 507.63, ALogP 5.02, HBA 5, HBD 4, PSA 112.68, QED 0.14
Compound (SMILES): CCOC(=O)N1CCC(C)(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)CC1
InChIKey: XYJGESNOBLCYIX-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Partial agonist activity at human M4 receptor co-expressed with Galpha16 in CHO cells assessed as calcium mobilization after 60 mins by FLIPR assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.51, ALogP 2.91, HBA 4, HBD 0, PSA 53.09, QED 0.8
Compound (SMILES): CCOC(=O)N1CCC(O)(CN2CC[C@H](N3C(=O)Cc4ccccc43)C2)CC1
InChIKey: UNDGBOSCPSZNOO-KRWDZBQOSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Partial agonist activity at human M4 receptor co-expressed with Galpha16 in CHO cells assessed as calcium mobilization after 60 mins by FLIPR assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 387.48, ALogP 1.63, HBA 5, HBD 1, PSA 73.32, QED 0.85
Compound (SMILES): CCOC(=O)N1[C@@H]2CC[C@H]1C[C@H](CN1CC[C@H](N3C(=O)Cc4ccccc43)C1)C2
InChIKey: PNUNTGVSYVVWCT-FFGOWVMKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human M1 receptor in CHO cells assessed as calcium mobilization after 60 mins by FLIPR assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 397.52, ALogP 3.05, HBA 4, HBD 0, PSA 53.09, QED 0.78
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cn1
InChIKey: PAZFHMRKUCGGMT-KBVAKVRCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 477.53, ALogP 5.65, HBA 5, HBD 2, PSA 83.81, QED 0.26
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)s1
InChIKey: SZEYBQSQIVXQHL-MUFRIFMGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 482.57, ALogP 6.32, HBA 5, HBD 2, PSA 70.92, QED 0.24
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)o1
InChIKey: IAPYVZIEVKDGRR-MUFRIFMGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.5, ALogP 5.85, HBA 5, HBD 2, PSA 84.06, QED 0.26
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(F)c1
InChIKey: AQEUVBJFUGACMQ-VTNSRFBWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 494.53, ALogP 6.4, HBA 4, HBD 2, PSA 70.92, QED 0.17
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(Cl)c1
InChIKey: LFRFHNNDPXJMKU-VTNSRFBWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 510.98, ALogP 6.91, HBA 4, HBD 2, PSA 70.92, QED 0.21
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(Br)c1
InChIKey: MKLBCKJXIOCLSN-VTNSRFBWSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 555.44, ALogP 7.02, HBA 4, HBD 2, PSA 70.92, QED 0.19
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(C)c1
InChIKey: ONJGGOAOIKKBKX-BIZUNTBRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 490.57, ALogP 6.57, HBA 4, HBD 2, PSA 70.92, QED 0.22
Compound (SMILES): CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CNCCC(=O)O
InChIKey: WKUPACYIFYSYLA-HNSNBQBZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 504.59, ALogP 6.82, HBA 4, HBD 2, PSA 70.92, QED 0.2
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)c(C2CC2)c1
InChIKey: AMTXHXVQBKEMOV-ALQBTCKLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 516.6, ALogP 7.14, HBA 4, HBD 2, PSA 70.92, QED 0.19
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CN2CC(C(=O)O)C2)c(C)c1
InChIKey: GCWXAXRCSPZYSS-BIZUNTBRSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 502.58, ALogP 6.52, HBA 4, HBD 1, PSA 62.13, QED 0.33
Compound (SMILES): CCc1cc(/C(C)=N/OCc2ccc(C3CCCCC3)c(C(F)(F)F)c2)ccc1CN1CC(C(=O)O)C1
InChIKey: KIHYPELVXPAIDH-HNSNBQBZSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 516.6, ALogP 6.77, HBA 4, HBD 1, PSA 62.13, QED 0.3
Compound (SMILES): C/C(=N\OCc1ccc(-c2ccco2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: MUZJVQKCBXZBJA-MUFRIFMGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.45, ALogP 5.47, HBA 5, HBD 2, PSA 84.06, QED 0.24
Compound (SMILES): C/C(=N\OCc1ccc(-c2cccs2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: WPZOGBHZDWXKSH-MUFRIFMGSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 476.52, ALogP 5.94, HBA 5, HBD 2, PSA 70.92, QED 0.22
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: PFGNHNIYZIZTRN-OCSSWDANSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 462.51, ALogP 5.87, HBA 4, HBD 2, PSA 70.92, QED 0.26
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)cc1
InChIKey: UDAOYEIPVWIQOP-FDAWAROLSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 476.54, ALogP 6.26, HBA 4, HBD 2, PSA 70.92, QED 0.24
Compound (SMILES): C/C(=N\OCc1ccc(C2CCCCC2)c(C(F)(F)F)c1)c1ccc(CNCCC(=O)O)nc1
InChIKey: UNMOQFONKPAXTM-KBVAKVRCSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor transfected in CHO cells incubated for 10 to 15 mins prior to GTPgamma35S addition measured after 120 mins by GTPgamma35S binding assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 477.53, ALogP 5.65, HBA 5, HBD 2, PSA 83.81, QED 0.26
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2F)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: AIXYWFIHNYBJKB-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 394.45, ALogP 4.42, HBA 5, HBD 0, PSA 60.25, QED 0.66
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: OLDJOUOYWYORKE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 410.91, ALogP 4.94, HBA 5, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2Cl)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: RXQVFMACXHFEKT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 410.91, ALogP 4.94, HBA 5, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: NWLPWXWFLGAKIV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1nn(C)c(Oc2cccc(F)c2F)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: ZJRNPKXWYGUCBR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 412.44, ALogP 4.56, HBA 5, HBD 0, PSA 60.25, QED 0.63
Compound (SMILES): Cc1nn(C)c(Oc2ccc(Cl)cc2Cl)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: CIOWDFAFTWBSLR-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1nn(C)c(Oc2cc(Cl)ccc2Cl)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: BXFQASYRUBERCT-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1ccc(Oc2c(C(=O)N3CCCCC3c3cccnc3)c(C)nn2C)c(Cl)c1
InChIKey: HPHQFQWTWYYJPY-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 424.93, ALogP 5.25, HBA 5, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2C(F)(F)F)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: DQWNTGMOUIJOAL-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 444.46, ALogP 5.3, HBA 5, HBD 0, PSA 60.25, QED 0.55
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2C#N)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: PQAGJHIMXNSATK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 2910 nM (pChEMBL 5.539999961853027)
Descriptors: MW 401.47, ALogP 4.15, HBA 6, HBD 0, PSA 84.04, QED 0.66
Compound (SMILES): COc1cccc(Oc2c(C(=O)N3CCCCC3c3cccnc3)c(C)nn2C)c1
InChIKey: RQKKCIFUDOPIAK-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 406.49, ALogP 4.29, HBA 6, HBD 0, PSA 69.48, QED 0.63
Compound (SMILES): Cc1nn(C)c(Oc2ccc(C(N)=O)cc2)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: QEQOBJFXAMFYQH-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.49, ALogP 3.38, HBA 6, HBD 1, PSA 103.34, QED 0.68
Compound (SMILES): Cc1nn(C)c(Oc2ccccc2)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: JPMIRJARZDDPJF-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 376.46, ALogP 4.28, HBA 5, HBD 0, PSA 60.25, QED 0.68
Compound (SMILES): Cc1nn(C)c(Oc2cccnc2)c1C(=O)N1CCCCC1c1cccnc1
InChIKey: CXGKUNMNNORRAM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.45, ALogP 3.68, HBA 6, HBD 0, PSA 73.14, QED 0.69
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC[C@@H]1c1cccnc1
InChIKey: NWLPWXWFLGAKIV-QGZVFWFLSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC[C@H]1c1cccnc1
InChIKey: NWLPWXWFLGAKIV-KRWDZBQOSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCCC1c1ccccn1
InChIKey: DLOKLLBFOFNGSM-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 9530 nM (pChEMBL 5.019999980926514)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCCC1c1ccncc1
InChIKey: YGJNWOKWELXZAV-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 445.35, ALogP 5.59, HBA 5, HBD 0, PSA 60.25, QED 0.53
Compound (SMILES): Cc1ccccc1C1CCCCN1C(=O)c1c(C)nn(C)c1Oc1cccc(Cl)c1Cl
InChIKey: KNGJGFOPUCUOSP-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 458.39, ALogP 6.5, HBA 4, HBD 0, PSA 47.36, QED 0.45
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCC1c1cccnc1
InChIKey: ULAOIKVMGZONFX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 431.32, ALogP 5.2, HBA 5, HBD 0, PSA 60.25, QED 0.57
Compound (SMILES): Cc1nn(C)c(Oc2cccc(Cl)c2Cl)c1C(=O)N1CCCCC1c1nccn1C
InChIKey: MPFLJARLVCMCTE-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at doxycycline-promoter regulated overexpressed human TGR5 receptor in CHO cells assessed as elevation of cAMP level by induced-cAMP assay
Measurement: EC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 448.35, ALogP 4.93, HBA 6, HBD 0, PSA 65.18, QED 0.57