lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: BOSKQVUEUWJLFT-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 396.43, ALogP 2.63, HBA 7, HBD 1, PSA 99.16, QED 0.63
Compound (SMILES): Cc1nn(C)c2c1-c1cnc(N)c(n1)O[C@@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: BOSKQVUEUWJLFT-NSHDSACASA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 396.43, ALogP 2.63, HBA 7, HBD 1, PSA 99.16, QED 0.63
Compound (SMILES): COc1nn(C)c2c1-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: WIMIQKULKCAFMS-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.2 nM (pChEMBL 9.699000358581543)
Descriptors: MW 411.44, ALogP 2.94, HBA 7, HBD 1, PSA 95.5, QED 0.66
Compound (SMILES): COc1nn(C)c2c1-c1cnc(N)c(n1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C2
InChIKey: ONGPJRHQODCQNJ-SNVBAGLBSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.08 nM (pChEMBL 10.097000122070312)
Descriptors: MW 412.43, ALogP 2.33, HBA 8, HBD 1, PSA 108.39, QED 0.65
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2cc(S(C)(=O)=O)ccc2CN(C)C(=O)c2ccc(F)cc21
InChIKey: OMIYERABHRFNAV-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.07 nM (pChEMBL 10.154999732971191)
Descriptors: MW 455.51, ALogP 3.6, HBA 6, HBD 1, PSA 102.59, QED 0.6
Compound (SMILES): C[C@H]1Oc2nc(cnc2N)-c2cc(S(C)(=O)=O)ccc2CN(C)C(=O)c2ccc(F)cc21
InChIKey: YNONWHZLPLWALE-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of wild type human recombinant ALK kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 456.5, ALogP 2.99, HBA 7, HBD 1, PSA 115.48, QED 0.6
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(C3CC3)nn(C)c2CN(C)C(=O)c2ccc(F)cc21
InChIKey: SBEYSILWLYDNSN-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 421.48, ALogP 3.81, HBA 6, HBD 1, PSA 86.27, QED 0.65
Compound (SMILES): C[C@H]1Oc2cc(cnc2N)-c2c(nn(C)c2C#N)CN(C)C(=O)c2ccc(F)cc21
InChIKey: IIXWYSCJSQVBQM-LLVKDONJSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 406.42, ALogP 2.8, HBA 7, HBD 1, PSA 110.06, QED 0.61
Compound (SMILES): Cc1cnc2nc3c(n2c1)-c1cnc(N)c(c1)O[C@H](C)c1cc(F)ccc1C(=O)N(C)C3
InChIKey: LOLWMDGFTABZFN-CYBMUJFWSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 432.46, ALogP 3.55, HBA 7, HBD 1, PSA 98.64, QED 0.46
Compound (SMILES): C[C@H]1Oc2nc(cnc2N)-c2c(nc3ccc(C#N)cn23)CN(C)C(=O)c2ccc(F)cc21
InChIKey: MOENETCLMCOREY-GFCCVEGCSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human recombinant ALK L1196M mutant kinase domain (amino acids 1093 to 1141) expressed in baculovirus system using 5'FAM-KKSRGDYMTMQIG-CONH2 as substrate incubated for 15 mins prior to ATP addition measured after 1 hr by microfluidic mobility shift assay
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 443.44, ALogP 3.11, HBA 8, HBD 1, PSA 122.43, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(OCC2COc3ccccc3O2)cc1-c1ccsc1)C(=O)O
InChIKey: LIFOMKVRGVDGEU-ZYZRXSCRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant FTase (unknown origin) by spectrofluorimetric analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 499.61, ALogP 4.57, HBA 7, HBD 2, PSA 94.09, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC(=O)Cc2csc(N)n2)cc1-c1ccoc1)C(=O)O
InChIKey: IOWWMQOXRBENNS-KRWDZBQOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of recombinant FTase (unknown origin) by spectrofluorimetric analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 474.56, ALogP 3.1, HBA 8, HBD 4, PSA 147.55, QED 0.35
Compound (SMILES): C[N+](C)(CCCC[C@H](N)C(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12)CCCNC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: PASGEHUZOLMKLZ-NSVAZKTRSA-O
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant GluN1/2A expressed in Xenopus oocytes assessed as inhibition of glutamate/glycine-evoked channel current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 3852 nM (pChEMBL 5.409999847412109)
Descriptors: MW 759.98, ALogP -1.15, HBA 9, HBD 12, PSA 309.45, QED 0.02
Compound (SMILES): CN(CCCC[C@H](N)C(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12)CCCNC(=O)[C@@H](N)CCCNC(=N)N
InChIKey: FYFIQPOMCZFNLW-KLJDGLGGSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant GluN1/2A expressed in Xenopus oocytes assessed as inhibition of glutamate/glycine-evoked channel current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 1634 nM (pChEMBL 5.789999961853027)
Descriptors: MW 744.94, ALogP -1.29, HBA 10, HBD 12, PSA 312.69, QED 0.03
Compound (SMILES): NCCCNCCCCNCCCNCCCN(O)CCCNC(=O)Cc1c[nH]c2ccccc12
InChIKey: LIURIBSBVUMOJS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant GluN1/2A expressed in Xenopus oocytes assessed as inhibition of glutamate/glycine-evoked channel current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 489.71, ALogP 1.59, HBA 7, HBD 7, PSA 130.47, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCCCNCCCC[C@H](N)C(=O)NCCCCCNC(=O)[C@H](CC(N)=O)NC(=O)Cc1c[nH]c2cccc(O)c12
InChIKey: GKCFRWPIRKUATO-GNKBHMEESA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of rat recombinant GluN1/2A expressed in Xenopus oocytes assessed as inhibition of glutamate/glycine-evoked channel current at holding potential of -80 mV by two-electrode voltage clamp technique
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 730.92, ALogP -1.64, HBA 10, HBD 13, PSA 321.48, QED 0.03
Compound (SMILES): O=C(O)/C=C/c1c(B(O)O)sc2ccccc12
InChIKey: IYRVQPJBSDCZBO-AATRIKPKSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial beta lactamase TEM-1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 248.07
Compound (SMILES): C=CCC(COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21
InChIKey: VETKHSOXOHNPCG-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 560.7, ALogP 8.96, HBA 5, HBD 0, PSA 44.87, QED 0.16
Compound (SMILES): CC(C)C(COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21
InChIKey: BFMQTPLBDWZSJH-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 562.72, ALogP 9.04, HBA 5, HBD 0, PSA 44.87, QED 0.18
Compound (SMILES): c1ccc(Cn2c(-c3ccc(OCC(C4CCCCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIKey: GGDWPSUUQUWBPM-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 602.78, ALogP 9.97, HBA 5, HBD 0, PSA 44.87, QED 0.17
Compound (SMILES): O=C(O)CC(COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21
InChIKey: MBZBQFKZVBQKIR-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 578.67, ALogP 7.86, HBA 6, HBD 1, PSA 82.17, QED 0.18
Compound (SMILES): O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCOCCOCCOCCCNC(=O)CC(COc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1)n1c(-c2ccccc2)nc2ccccc21
InChIKey: YFCRJRYCPJUAQH-XAZUWAHXSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1007.27
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C(COc2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)n2c(-c3ccccc3)nc3ccccc32)CC1
InChIKey: ZYHLHQNDSDWXSD-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 703.89, ALogP 10.04, HBA 7, HBD 0, PSA 74.41, QED 0.15
Compound (SMILES): c1ccc(Cn2c(-c3ccc(OCC(C4CCCNC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIKey: XFKBTTLKRPNYMX-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd > 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 603.77, ALogP 8.39, HBA 6, HBD 1, PSA 56.9, QED 0.18
Compound (SMILES): c1ccc(Cn2c(-c3ccc(OCC(CC4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIKey: HNXDRVRHYNDYLW-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 617.8, ALogP 8.78, HBA 6, HBD 1, PSA 56.9, QED 0.17
Compound (SMILES): c1ccc(Cn2c(-c3ccc(OCC(C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIKey: LTZKEDSUXKTTTC-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 603.77, ALogP 8.39, HBA 6, HBD 1, PSA 56.9, QED 0.18
Compound (SMILES): c1ccc(-c2nc3ccccc3n2C(COc2ccc(-c3nc4ccccc4n3Cc3cccnc3)cc2)C2CCNCC2)cc1
InChIKey: CPJXIJQNXDZMAD-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 604.76, ALogP 7.78, HBA 7, HBD 1, PSA 69.79, QED 0.18
Compound (SMILES): Fc1ccc(Cn2c(-c3ccc(OCC(C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIKey: DBEWFHNIASFCDS-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 621.76, ALogP 8.53, HBA 6, HBD 1, PSA 56.9, QED 0.18
Compound (SMILES): Cc1cccc(Cn2c(-c3ccc(OCC(C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)c1
InChIKey: BIGUAKCWPJNGCV-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 617.8, ALogP 8.7, HBA 6, HBD 1, PSA 56.9, QED 0.18
Compound (SMILES): Cc1ccccc1Cn1c(-c2ccc(OCC(C3CCNCC3)n3c(-c4ccccc4)nc4ccccc43)cc2)nc2ccccc21
InChIKey: NXAQPEKVXCFKQO-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 617.8, ALogP 8.7, HBA 6, HBD 1, PSA 56.9, QED 0.18
Compound (SMILES): O=C(OCC(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: WDALFJYWTFDSRP-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 638.82, ALogP 7.1, HBA 8, HBD 1, PSA 77.21, QED 0.17
Compound (SMILES): O=C(OCC(C1CCCCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: ZLDADYIDLCGGQR-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 637.83, ALogP 8.68, HBA 7, HBD 0, PSA 65.18, QED 0.15
Compound (SMILES): CC(C)C(COC(=O)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1)n1c(-c2ccccc2)nc2ccccc21
InChIKey: LZRNGISDTHAYNF-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 597.76, ALogP 7.76, HBA 7, HBD 0, PSA 65.18, QED 0.16
Compound (SMILES): O=C(OCC(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1
InChIKey: JRWMGKBZYBCNSS-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 691.25, ALogP 7.89, HBA 8, HBD 1, PSA 77.21, QED 0.16
Compound (SMILES): O=C(OCC(C1CCCCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2c(F)cccc2Cl)CC1
InChIKey: YKSWAAHSHPVWLU-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 690.26, ALogP 9.47, HBA 7, HBD 0, PSA 65.18, QED 0.14
Compound (SMILES): O=C(OCC(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1
InChIKey: MIMZFWLVKRMQDU-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 644.85, ALogP 7.16, HBA 9, HBD 1, PSA 77.21, QED 0.17
Compound (SMILES): O=C(OCC(C1CCCCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1
InChIKey: AJAQIANGNZBUMV-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 643.86, ALogP 8.74, HBA 8, HBD 0, PSA 65.18, QED 0.15
Compound (SMILES): O=C(OCC(C1CCCNC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: OVBWQROKKIVGSL-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 638.82, ALogP 7.1, HBA 8, HBD 1, PSA 77.21, QED 0.17
Compound (SMILES): O=C(OCC(C1CCNC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: ZDIFOSOAJVECSC-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 624.79, ALogP 6.71, HBA 8, HBD 1, PSA 77.21, QED 0.18
Compound (SMILES): O=C(OCC(CC1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: ZFHBIFNRZSIJML-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 652.84, ALogP 7.49, HBA 8, HBD 1, PSA 77.21, QED 0.15
Compound (SMILES): O=C(NCC(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1
InChIKey: WPMNTAYLADYTEB-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 643.86, ALogP 6.74, HBA 8, HBD 2, PSA 80.01, QED 0.18
Compound (SMILES): O=C(OCC(C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)N1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: NWVNPWZUKXKBRN-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 639.8, ALogP 6.6, HBA 8, HBD 1, PSA 80.45, QED 0.2
Compound (SMILES): O=C(OC[C@H](C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1
InChIKey: MIMZFWLVKRMQDU-PGUFJCEWSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 644.85, ALogP 7.16, HBA 9, HBD 1, PSA 77.21, QED 0.17
Compound (SMILES): CC(C)c1nc2ccccc2n1[C@H](COC(=O)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1)C1CCNCC1
InChIKey: XESGAWFYPMBPAR-JGCGQSQUSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 610.83, ALogP 6.62, HBA 9, HBD 1, PSA 77.21, QED 0.19
Compound (SMILES): O=C(OC[C@H](C1CCNCC1)n1c(C2CC2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1
InChIKey: YKMHGUCILDTIEK-JGCGQSQUSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 608.81, ALogP 6.37, HBA 9, HBD 1, PSA 77.21, QED 0.2
Compound (SMILES): CCc1nc2ccccc2n1[C@H](COC(=O)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1)C1CCNCC1
InChIKey: PESOONCSQRAINH-WJOKGBTCSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 596.8, ALogP 6.06, HBA 9, HBD 1, PSA 77.21, QED 0.21
Compound (SMILES): Cc1nc2ccccc2n1[C@H](COC(=O)C1CCN(c2nc3ccccc3n2Cc2ccsc2)CC1)C1CCNCC1
InChIKey: QYUVFYGTFHZBIK-WJOKGBTCSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 582.77, ALogP 5.8, HBA 9, HBD 1, PSA 77.21, QED 0.23
Compound (SMILES): O=C(OCCn1ccnc1-c1ccccc1)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: FDQDAIHJWMJPDG-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 505.62, ALogP 5.41, HBA 7, HBD 0, PSA 65.18, QED 0.26
Compound (SMILES): Cc1nc2ccccc2n1CCOC(=O)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: NDUUAIBOHSYUQA-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 493.61, ALogP 5.2, HBA 7, HBD 0, PSA 65.18, QED 0.29
Compound (SMILES): O=C(OCCn1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: NXYHFVRVEGHDNF-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 555.68, ALogP 6.56, HBA 7, HBD 0, PSA 65.18, QED 0.2
Compound (SMILES): c1ccc(Cn2c(-c3ccc(OCCn4ccnc4-c4ccccc4)cc3)nc3ccccc32)cc1
InChIKey: RWUHWFPIDSTDBN-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.58, ALogP 6.69, HBA 5, HBD 0, PSA 44.87, QED 0.25
Compound (SMILES): Cc1nc2ccccc2n1CCOc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1
InChIKey: GAZBLIWKSSLNDM-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 458.57, ALogP 6.49, HBA 5, HBD 0, PSA 44.87, QED 0.27
Compound (SMILES): C=CC(=O)Oc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1
InChIKey: PTTCCDWGJVHETB-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 354.41, ALogP 4.84, HBA 4, HBD 0, PSA 44.12, QED 0.29
Compound (SMILES): C=CC(=O)N1CCC(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: BMGNUNHITWGURW-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 345.45, ALogP 3.98, HBA 3, HBD 0, PSA 38.13, QED 0.67
Compound (SMILES): C=CC(=O)N1CCC([C@@H](COc2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)n2c(-c3ccccc3)nc3ccccc32)CC1
InChIKey: YVZPJTLUXNMOIT-RRHRGVEJSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 657.82, ALogP 8.81, HBA 6, HBD 0, PSA 65.18, QED 0.14
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCN(C)C
InChIKey: SAECJVQBEGICIO-FIRIVFDPSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 628.79, ALogP 5.91, HBA 6, HBD 4, PSA 106.83, QED 0.13
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)N1CCOCC1
InChIKey: IIMXXBFYLHBYFY-FIRIVFDPSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 627.76, ALogP 6.09, HBA 6, HBD 3, PSA 104.03, QED 0.18
Compound (SMILES): COCCOCCOCCCNC(=O)C[C@H](O)C[C@H](O)CCn1c(-c2ccc(F)cc2)c(-c2ccccc2)c(C(=O)Nc2ccccc2)c1C(C)C
InChIKey: UURROAHOOJCPDL-VSJLXWSYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 717.88, ALogP 6.41, HBA 8, HBD 4, PSA 131.28, QED 0.07
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
InChIKey: ALGBITIPCGGNIM-WBKLECSYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 987.25, ALogP 7.02, HBA 11, HBD 7, PSA 201.51, QED 0.02
Compound (SMILES): Cc1nccn1CCCn1c(-c2ccccc2)cc(-c2nc3ccccc3n2CC2CC2)c1C(C)C
InChIKey: PTGCBGFPNHVJIE-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 477.66, ALogP 7.3, HBA 5, HBD 0, PSA 40.57, QED 0.22
Compound (SMILES): Cc1nccn1CCCn1c(-c2ccccc2)cc(-c2nc3ccccc3n2CC2CCCC2)c1C(C)C
InChIKey: WXDAPKXJPLCTGT-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 505.71, ALogP 8.08, HBA 5, HBD 0, PSA 40.57, QED 0.2
Compound (SMILES): Cc1nccn1CCCn1c(-c2ccccc2)cc(-c2nc3ccccc3n2Cc2ccccc2)c1C(C)C
InChIKey: UDHNPYZXHSINNV-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to His6-tagged PDE-delta (unknown origin) measured every 3 mins by fluorescence polarization assay
Measurement: Kd = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 513.69, ALogP 7.94, HBA 5, HBD 0, PSA 40.57, QED 0.2
Compound (SMILES): c1ccc(Cn2c(-c3ccc(OC[C@H](C4CCNCC4)n4c(-c5ccccc5)nc5ccccc54)cc3)nc3ccccc32)cc1
InChIKey: LTZKEDSUXKTTTC-KXQOOQHDSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE-delta (unknown origin) by time-resolved fluorescence anisotropic analysis
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 603.77, ALogP 8.39, HBA 6, HBD 1, PSA 56.9, QED 0.18
Compound (SMILES): O=C(OC[C@H](C1CCNCC1)n1c(-c2ccccc2)nc2ccccc21)C1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1
InChIKey: WDALFJYWTFDSRP-DIPNUNPCSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to PDE-delta (unknown origin) by SPR analysis
Measurement: Kd = 0.077 nM (pChEMBL 10.109999656677246)
Descriptors: MW 638.82, ALogP 7.1, HBA 8, HBD 1, PSA 77.21, QED 0.17
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCC(=O)N3CCN(c4ccccc4O)CC3)ccc12
InChIKey: SYBPUPHIQWIZSD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 422.48, ALogP 3.31, HBA 6, HBD 1, PSA 83.22, QED 0.48
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCC(=O)N3CCN(c4ccccc4F)CC3)ccc12
InChIKey: MBMAEDCVHBFWRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 424.47, ALogP 3.75, HBA 5, HBD 0, PSA 62.99, QED 0.45
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCC(=O)N3CCN(c4ccc(F)cc4)CC3)ccc12
InChIKey: DMWFBAOSXMVGFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 424.47, ALogP 3.75, HBA 5, HBD 0, PSA 62.99, QED 0.45
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCC(=O)N3CCN(c4ccc(Cl)c(Cl)c4)CC3)ccc12
InChIKey: UKFYJPDSZJDQJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 475.37, ALogP 4.92, HBA 5, HBD 0, PSA 62.99, QED 0.37
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCC(=O)N3CCC(O)(c4ccc(Br)cc4)CC3)ccc12
InChIKey: CQSSKKKLMZMKIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 34600 nM (pChEMBL 4.460000038146973)
Descriptors: MW 500.39, ALogP 4.53, HBA 5, HBD 1, PSA 79.98, QED 0.4
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(c2ccccc2F)CC1
InChIKey: ZFSCLEITUUKAOO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 382.39, ALogP 2.66, HBA 5, HBD 0, PSA 62.99, QED 0.65
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CZAOPTAYVPVWMU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 433.29, ALogP 3.83, HBA 5, HBD 0, PSA 62.99, QED 0.59
Compound (SMILES): O=C(COc1ccc2ccc(=O)oc2c1)N1CCC(Cc2ccccc2)CC1
InChIKey: AFYUSUGJPGFUQV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 377.44, ALogP 3.65, HBA 4, HBD 0, PSA 59.75, QED 0.64
Compound (SMILES): COc1ccc(CCNC(=O)COc2ccc3ccc(=O)oc3c2)cc1OC
InChIKey: SMAHNNPUOLFRRS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by spectrophotometer analysis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 383.4, ALogP 2.55, HBA 6, HBD 1, PSA 87, QED 0.6
Compound (SMILES): C1=CC2C3CNCC3C1C1CC21.Cl
InChIKey: BELHISANSQBLPB-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/udorn/72(H3N2)) M2 channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 161.25, ALogP 1.27, HBA 1, HBD 1, PSA 12.03, QED 0.53
Compound (SMILES): Cl.N=C(N)N1CC2C3C=CC(C4CC34)C2C1
InChIKey: WDSRAVZNKLAMMA-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/udorn/72(H3N2)) M2 channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 203.29, ALogP 0.88, HBA 1, HBD 2, PSA 53.11, QED 0.35
Compound (SMILES): C1CC2C3CNCC3C1C1CC21.Cl
InChIKey: QARZFXMGBDLSAF-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/udorn/72(H3N2)) M2 channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 163.26, ALogP 1.5, HBA 1, HBD 1, PSA 12.03, QED 0.57
Compound (SMILES): Cl.N=C(N)N1CC2C3CCC(C4CC34)C2C1
InChIKey: PRWCVZWRSUPFNR-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/udorn/72(H3N2)) M2 channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 205.31, ALogP 1.1, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): C1=CC2C1C1C=CC2C2CNCC12.Cl
InChIKey: DSTLTVVLGOSZGR-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/udorn/72(H3N2)) M2 channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 173.26, ALogP 1.44, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): C1CC2C1C1CCC2C2CNCC12.Cl
InChIKey: WVKLNTPGDJQVPV-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/udorn/72(H3N2)) M2 channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 177.29, ALogP 1.89, HBA 1, HBD 1, PSA 12.03, QED 0.6
Compound (SMILES): Cl.N=C(N)N1CC2C3C=CC(C4C=CC43)C2C1
InChIKey: GXMJHSIZFRUHLX-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/udorn/72(H3N2)) M2 channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 215.3, ALogP 1.05, HBA 1, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): Cl.N=C(N)N1CC2C3CCC(C4CCC43)C2C1
InChIKey: DMUMWPFAZHWEKV-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/udorn/72(H3N2)) M2 channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 219.33, ALogP 1.49, HBA 1, HBD 2, PSA 53.11, QED 0.48
Compound (SMILES): CC12CC34CNCC35CC1(C)C(C)(C5)C2(C)C4.Cl
InChIKey: GVYCQVDWQQYUMF-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/udorn/72(H3N2)) M2 channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 231.38, ALogP 3.2, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC12CC34CN(C(=N)N)CC35CC1(C)C(C)(C5)C2(C)C4.Cl
InChIKey: JQEINJUYBJMTDJ-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of wild type Influenza A virus (A/udorn/72(H3N2)) M2 channel expressed in Xenopus oocyte plasma membrane incubated for 2 mins measured over 48 to 72 hrs by two-electrode voltage clamp method
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 273.42, ALogP 2.81, HBA 1, HBD 2, PSA 53.11, QED 0.53
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccncc4)cn3c2=O)cc(OC)c1O
InChIKey: UMMCMVOJRYIPSD-SXGWCWSVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 381.41, ALogP 2.09, HBA 8, HBD 1, PSA 85.95, QED 0.58
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)cn3c2=O)cc(OC)c1O
InChIKey: JLPMGOFESRTFLV-MFOYZWKCSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 414.87, ALogP 3.35, HBA 7, HBD 1, PSA 73.06, QED 0.55
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)cn3c2=O)cc(Cl)c1O
InChIKey: CLWLYGJCKORDAK-PXNMLYILSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.29, ALogP 3.99, HBA 6, HBD 1, PSA 63.83, QED 0.55
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)cn3c2=O)cc(Br)c1O
InChIKey: VEZYROFGIDSNEB-PXNMLYILSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 463.74, ALogP 4.1, HBA 6, HBD 1, PSA 63.83, QED 0.5
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccc(Cl)cc4)cn3c2=O)cc(O)c1O
InChIKey: YWGDYXVZYGVALG-PXNMLYILSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 400.84, ALogP 3.04, HBA 7, HBD 2, PSA 84.06, QED 0.52
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccncc4C)cn3c2=O)ccc1O
InChIKey: LLBFVGVUIRTOHO-IUXPMGMMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 365.41, ALogP 2.39, HBA 7, HBD 1, PSA 76.72, QED 0.6
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4ccncc4C)cn3c2=O)cc(OC)c1O
InChIKey: DFOUAWOLZRCIJU-IUXPMGMMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 395.44, ALogP 2.4, HBA 8, HBD 1, PSA 85.95, QED 0.57
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4cccc(Cl)c4)cn3c2=O)cc(OC)c1O
InChIKey: UCYVFUSXGNJNEO-IUXPMGMMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 414.87, ALogP 3.35, HBA 7, HBD 1, PSA 73.06, QED 0.55
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4cccc(C(F)(F)F)c4)cn3c2=O)cc(Cl)c1O
InChIKey: VWRHRENEJPEKGV-APSNUPSMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.84, ALogP 4.36, HBA 6, HBD 1, PSA 63.83, QED 0.5
Compound (SMILES): COc1cc(/C=c2\sc3nc(-c4cccc(OC(F)(F)F)c4)cn3c2=O)cc(F)c1O
InChIKey: BQXGWLBBYSQRLI-APSNUPSMSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Inhibition of recombinant human microtubule associated protein tau aggregation by Thiazin-red R displacement fluorescence assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 452.39, ALogP 3.72, HBA 7, HBD 1, PSA 73.06, QED 0.48
Compound (SMILES): CC(C)[C@@H]1NC(=O)c2csc(n2)-c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: RJAMNODUHLUDOA-YCBCECCRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 480.64, ALogP 2.83, HBA 9, HBD 3, PSA 110.28, QED 0.35
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/COC(=O)[C@@H](NC(=O)c1csc(-c2cscn2)n1)C(C)C
InChIKey: JRYBLKCUTITQED-RCHCNPRSSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 537.77, ALogP 6.13, HBA 9, HBD 1, PSA 98.25, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)c1csc(-c2cscn2)n1)C(=O)OC/C=C/CCS
InChIKey: HNIFYWWVJMCWFI-XGACYXMMSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 411.57, ALogP 3.44, HBA 8, HBD 2, PSA 81.18, QED 0.38
Compound (SMILES): CCCCCCCC(=O)SCC/C=C/COC(=O)[C@@H](NC(=O)c1csc(-c2csc(C)n2)n1)C(C)C
InChIKey: TWAKSBMSSQKDJB-NMXNWIABSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using Ac-Lys-Tyr-Lys(epsilon-acetyl)-AMC as substrate after 24 hrs by fluorescence assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 551.8, ALogP 6.44, HBA 9, HBD 1, PSA 98.25, QED 0.15