lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: ADRQFDIWPRFKSP-RUDMXATFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP in human MCF7/MX cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by Fluorometry
Measurement: IC50 = 33320 nM (pChEMBL 4.480000019073486)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: BDNF/NT-3 growth factors receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16620
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: NTRK2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: AQPCFTUFFUSBNZ-HSZRJFAPSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 3843 nM (pChEMBL 5.420000076293945)
Descriptors: MW 390.53, ALogP 3.53, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: CDK1/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK1/Cyclin E (unknown origin)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at Rluc8 fused human GLP1 receptor expressed in HEK293 cells assessed co-expressing GFP-tagged beta-arrestin1 assessed as increase in beta-arrestin1 recruitment after 20 to 40 mins by BRET assay
Measurement: EC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 3297.68
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Binding affinity towards human SLC29A1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: ADRQFDIWPRFKSP-RUDMXATFSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins by fluorimetry
Measurement: IC50 = 12050 nM (pChEMBL 4.920000076293945)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PDPK1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCP0
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: AQPCFTUFFUSBNZ-HSZRJFAPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L
Measurement: Ki = 4641 nM (pChEMBL 5.329999923706055)
Descriptors: MW 390.53, ALogP 3.53, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: CDK3/Cyclin E (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK3/Cyclin E (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at Rluc8 fused human GLP1 receptor expressed in HEK293 cells assessed co-expressing GFP-tagged beta-arrestin2 assessed as increase in beta-arrestin2 recruitment after 20 to 40 mins by BRET assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 3297.68
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 11301.1 nM (pChEMBL 4.949999809265137)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Binding affinity towards human ADRA2B in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2O)cc1
InChIKey: ADRQFDIWPRFKSP-RUDMXATFSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Rattus norvegicus (rat) lens aldose reductase
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.66
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SLK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK13
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): CC(C)C[C@@H](C(=O)NCC#N)c1cccc(-c2ccc(N3CCNCC3)cc2)c1
InChIKey: AQPCFTUFFUSBNZ-HSZRJFAPSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human cathepsin K
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.53, ALogP 3.53, HBA 4, HBD 2, PSA 68.16, QED 0.71
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of Erk1 (unknown origin)
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 3297.68
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14012
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRC
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Erk2 (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as stimulation intracellular calcium mobilization measured after 180 secs by Fluo-3-AM dye based fluorescence assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 3297.68
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human OPRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAZ1
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MET
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/Cyclin D1 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R assessed as increase in ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 20 mins by AlphaLISA assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 3297.68
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was evaluated for inhibition of human ADRA2C in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K5
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of CDK5/p25 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (CRO assay) measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 assessed as increase in beta arrestin-2 recruitment incubated for 1 hr by chemiluminescence based pathHunter assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 3297.68
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Compound was evaluated for inhibition of human HTR3A in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DCAMKL1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: CDK6/cyclin D2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30279
Assay: Inhibition of CDK6/Cyclin D2 (unknown origin)
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity towards human AR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells assessed as change in intracellular calcium level by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 3297.68
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR3
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LIMK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of c-Raf (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 11799.9 nM (pChEMBL 4.929999828338623)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards human PGR in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Partial agonist activity at N-terminal HA-tagged human GLP-1R expressed in HEK293 cells co-expressing Smbit-beta-arrestin 1/2 and GLP-1R-LgBit assessed as beta-arrestin-2 recruitment measured after 5 mins by bioluminescence based NanoBiT assay
Measurement: EC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 3297.68
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ERBB4
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK17A
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBY8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SGK
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src (unknown origin)
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DTHNMHAUYICORS-KTKZVXAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as beta-arrestin recruitment
Measurement: EC50 = 1.357 nM (pChEMBL 8.869999885559082)
Descriptors: MW 3297.68
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 1270.3 nM (pChEMBL 5.900000095367432)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21
Compound (SMILES): COc1ccc(CC2c3cc(OC)c(OC)cc3CC[N+]2(C)CCC(=O)OCCCCCOC(=O)CC[N+]2(C)CCc3cc(OC)c(OC)cc3C2Cc2ccc(OC)c(OC)c2)cc1OC
InChIKey: YXSLJKQTIDHPOT-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 929.16, ALogP 8.07, HBA 12, HBD 0, PSA 126.44, QED 0.04
Compound (SMILES): CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1
InChIKey: GVEAYVLWDAFXET-XGHATYIMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 572.88, ALogP 6.11, HBA 4, HBD 0, PSA 52.6, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)cc1C
InChIKey: VCSQVKQFGYRGEH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FYN
Measurement: Ki > 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2)c1
InChIKey: ZAARMHXLYCHRAK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 357.41, ALogP 4.55, HBA 2, HBD 3, PSA 70.23, QED 0.64
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3cccc4c3CNC4=O)cc2C)c1
InChIKey: BOBGABAXWFYHQX-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KIT
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 371.44, ALogP 4.86, HBA 2, HBD 3, PSA 70.23, QED 0.62
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1
InChIKey: ATBAETXFFCOZOY-DAXSKMNVSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of c-abl (unknown origin)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.14, ALogP 0.07, HBA 4, HBD 4, PSA 112.37, QED 0.51
Compound (SMILES): COc1ccc(C[C@@H](C)NC[C@H](O)c2ccc(O)c(NC=O)c2)cc1
InChIKey: BPZSYCZIITTYBL-YJYMSZOUSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.41, ALogP 2.22, HBA 5, HBD 4, PSA 90.82, QED 0.41
Compound (SMILES): Cc1ncc(CO)c(CO)c1O
InChIKey: LXNHXLLTXMVWPM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 169.18, ALogP 0.08, HBA 4, HBD 3, PSA 73.58, QED 0.59
Compound (SMILES): CC[N+](CC)(CC)CCOc1cccc(OCC[N+](CC)(CC)CC)c1OCC[N+](CC)(CC)CC
InChIKey: OZLPUNFFCJDMJD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 510.83, ALogP 5.45, HBA 3, HBD 0, PSA 27.69, QED 0.21