lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)cc1
InChIKey: IHBUAAQQJUSJBO-FQEVSTJZSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 447.56, ALogP 2.03, HBA 5, HBD 3, PSA 129.8, QED 0.49
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(N)=O)cc1
InChIKey: RVNMRMAJLWBJLW-HNNXBMFYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.5, ALogP 0.95, HBA 5, HBD 3, PSA 146.87, QED 0.46
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: UBDNYGASSWMCNM-LMOVPXPDSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 412.56, ALogP 1.21, HBA 5, HBD 3, PSA 135.59, QED 0.42
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)cc1.O=C(O)C(F)(F)F
InChIKey: RXQWBADNAFWGLS-NTISSMGPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.57, ALogP 0.34, HBA 5, HBD 5, PSA 171.47, QED 0.17
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CS)C(N)=O)cc1
InChIKey: XACMTSHCLDDRPZ-AWEZNQCLSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 387.53, ALogP 1.01, HBA 5, HBD 3, PSA 109.57, QED 0.52
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCSC)C(N)=O)cc1
InChIKey: WFWQGQNDPZKGQW-INIZCTEOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 415.58, ALogP 1.83, HBA 5, HBD 2, PSA 109.57, QED 0.54
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3cn(C)nc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCNCC1
InChIKey: CIYFLYZJYHGCHM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human wild type ALK using tyrosine kinase substrate-biotin after 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 562.14, ALogP 5.1, HBA 10, HBD 3, PSA 123.06, QED 0.33
Compound (SMILES): Cc1cc(NCc2c(F)cccc2C(F)(F)F)c2cccc(C(N)=O)c2n1
InChIKey: BXZGSIDSJSGAJE-UHFFFAOYSA-N
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 extracellular domain expressed in Pichia pastoris using CHAPS and NAD by colorimetric-based assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 377.34, ALogP 4.41, HBA 3, HBD 2, PSA 68.01, QED 0.66
Compound (SMILES): Oc1ccc(-c2cn[nH]c2-c2ccc(O)cc2)cc1
InChIKey: FHGTUVGVZRNUDB-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 252.27, ALogP 3.15, HBA 3, HBD 3, PSA 69.14, QED 0.66
Compound (SMILES): CN1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
InChIKey: IKUFKDGKRLMXEX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of full length recombinant His-tagged human RSK1 expressed in baculovirus expression system using biotin-labelled AGAGRSRHSSYPAGT-OH as substrate in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 381.43, ALogP 4.15, HBA 4, HBD 1, PSA 39.6, QED 0.74
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F
InChIKey: YUYJEQHNWKQNBT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15418
Assay: Inhibition of full length recombinant His-tagged human RSK1 expressed in baculovirus expression system using biotin-labelled AGAGRSRHSSYPAGT-OH as substrate in presence of ATP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 368.38, ALogP 4.24, HBA 4, HBD 1, PSA 45.59, QED 0.75
Compound (SMILES): CC(C)CCN1c2nc(Nc3cc(F)c(O)c(F)c3)ncc2N(C)C(=O)[C@H]1C
InChIKey: DTEKTGDVSARYDS-LLVKDONJSA-N
Target: Serine/threonine-protein kinase VRK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86Y07
Assay: Inhibition of full-length VRK2 (unknown origin) assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 391.42, ALogP 3.42, HBA 6, HBD 2, PSA 81.59, QED 0.76
Compound (SMILES): CCC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(-c3ccccc3)nc2c1
InChIKey: PXXRUTHYKIZABM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of wild type cSrc (251 to 533 residues) (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: PSWJMRDJPWAQDI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc T338M mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.5, ALogP 2.92, HBA 8, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: KWKLGZKSENJGLM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc T338M mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 436.52, ALogP 3.14, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: GYXIFIORIDAIKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells pre-incubated for 60 mins before substrate and ATP addition by homogeneous time-resolved FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 410.44, ALogP 2.7, HBA 9, HBD 2, PSA 125.34, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: LVURDXDDOIWLAP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc T338M/S345C mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.54, ALogP 3.77, HBA 8, HBD 3, PSA 111.3, QED 0.35
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: KCNQTQGWGMNITR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc T338M/S345C mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 472.55, ALogP 3.99, HBA 8, HBD 3, PSA 111.3, QED 0.37
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: XAHPALMHNPFXGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells by enzyme kinetics assay
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 497.6, ALogP 4.26, HBA 8, HBD 2, PSA 87.55, QED 0.37
Compound (SMILES): CC(C)Oc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: LXFJUSIWCMBIBJ-XTUVKROYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.58, ALogP 3.13, HBA 10, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1
InChIKey: MTDJJMFQQXOEPJ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 427.9, ALogP 3.45, HBA 8, HBD 3, PSA 105.99, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCO)c3)ncc2Cl)c1
InChIKey: ALSJOMXUZWBKMB-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of TTK (unknown origin) by LanthaScreen assay
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 413.87, ALogP 2.8, HBA 8, HBD 4, PSA 116.99, QED 0.4
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: ZZAHNCINSQBRFG-TYFWRSTJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.62, ALogP 3.54, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: UTAVZGFTYULZRM-OJWCNPDFSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.59, ALogP 3.23, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): COc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: YKDGQNXRKZSZOG-ICYYRSKXSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.52, ALogP 2.35, HBA 10, HBD 5, PSA 145.54, QED 0.27
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3ccnc(OC4CC4)c3)ncc2-c2ccc3ccccc3n2)[C@H](O)[C@@H]1O
InChIKey: UIGJXMQBTZRJST-MJKPMQHNSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.56, ALogP 2.89, HBA 10, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: LKWUVRWXZPRGNM-BMZZKGLRSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.55, ALogP 2.96, HBA 9, HBD 5, PSA 136.31, QED 0.29
Compound (SMILES): Cc1cc(Nc2cc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)cn2)cc(C)n1
InChIKey: KYGDXANIBQBNCG-BAOJUYLCSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.59, ALogP 3.63, HBA 9, HBD 5, PSA 123.42, QED 0.29
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: ITIDAHAJICCYKL-IBGZPJMESA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human alpha1B-adrenergic receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 1.94, HBA 6, HBD 4, PSA 116.34, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: UGXCBYVBIJACEK-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) by Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.03, ALogP 4.37, HBA 8, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): COc1cccc2c1[C@H](c1ccccc1)N(C(=O)CNC[C@@H](C)O)CC2
InChIKey: VGGHHCZNCHDRRO-VFNWGFHPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel by Rb efflux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 2.14, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CC(C)c1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: RBSXDYUYROTACT-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonist activity at rat beta3-adrenergic receptor
Measurement: EC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 432.55, ALogP 2.76, HBA 6, HBD 4, PSA 116.34, QED 0.37
Compound (SMILES): CC[C@@H](C)Oc1cc2c(cc1OC)CC(=O)N(c1ccc(N(C)C[C@H]3CC[C@H](N(C)C)CC3)cc1)[C@H]2c1ccc(Cl)cc1
InChIKey: IXFIHZIZFSCBSU-UVAXCULCSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Time Resolved Fluorescence Energy Transfer (TR-FRET) Assay: The inhibition of p53-Hdm2 and p53-Hdm4 interactions is measured by time resolved fluorescence energy transfer (TR-FRET). Fluorescence energy transfer (or Foerster resonance energy transfer) describes an energy transfer between donor and acceptor fluorescent molecules. For this assay, MDM2 protein (amino acids 2-188) and MDM4 protein (amino acids 2-185), tagged with a C-terminal Biotin moiety, are used in combination with a Europium labeled streptavidin (Perkin Elmer, Inc., Waltham, Mass., USA) serving as the donor fluorophore. The p53 derived, Cy5 labeled peptide Cy5-TFSDLWKLL (p53 aa 18-26) is the energy acceptor. Upon excitation of the donor molecule at 340 nm, binding interaction between MDM2 or MDM4 and the p53 peptide induces energy transfer and enhanced response at the acceptor emission wavelength at 665 nm. Disruption of the formation of the p53-MDM2 or p53-MDM4 complex due to an inhibitor molecule binding to the p53 binding site of MDM2 or MDM4 results in increased donor emission.
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 604.24, ALogP 7.76, HBA 5, HBD 0, PSA 45.25, QED 0.24
Compound (SMILES): COc1ccc(COc2cnn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1
InChIKey: ACBKFGPDANWBLT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.49, ALogP 2.48, HBA 8, HBD 0, PSA 86.55, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChIKey: CLRSLRWKONPSRQ-IIPSPAQQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 659.27, ALogP 6.58, HBA 6, HBD 0, PSA 65.56, QED 0.26
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: TVKPENPJQKTJFK-SHVRLUCGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UGCVFPDHWYSLQL-UKBISLOHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 841 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: RVVLJWZWXHPMLS-BSIOEMLPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QVPIOQKSNXBTRY-SKIPEOATSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QMZLXRZBBXPTOQ-UKBISLOHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: FRHMEXCWIHUKBH-XSBZVKHOSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 679 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: JQBPGTIPRHEONU-VVPYAFNRSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 1450 nM (pChEMBL 5.840000152587891)
Descriptors: MW 1144.39
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: FHBNALWMHNMNKL-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cell using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 410.88, ALogP 2.28, HBA 5, HBD 2, PSA 104.97, QED 0.8
Compound (SMILES): Cc1cccc(N2CCN(C(=O)Nc3ccc(OS(N)(=O)=O)cc3)CC2)c1C
InChIKey: LIXCKEGDQZELHR-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cell using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 404.49, ALogP 2.24, HBA 5, HBD 2, PSA 104.97, QED 0.81
Compound (SMILES): NS(=O)(=O)Oc1ccc(NC(=O)N2CCN(c3nccc(-c4cc5ccccc5o4)n3)CC2)cc1
InChIKey: HAPSXOFHRWGPLA-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG3 cell using [3H] E1S as substrate after 1 hr by scintillation spectrometry analysis
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 494.53, ALogP 2.83, HBA 8, HBD 2, PSA 143.89, QED 0.43
Compound (SMILES): COc1ccc2c([C@H]3CCc4ccc(Cl)cc43)nccc2c1OC
InChIKey: RORWDTCBTBGWNA-HNNXBMFYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human PDE2A1
Measurement: IC50 = 5895 nM (pChEMBL 5.230000019073486)
Descriptors: MW 339.82, ALogP 4.98, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)c1
InChIKey: AIFRWGWZEZORFV-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of human TYK2 using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and further incubated for 30 mins and subsequently measured after 1 hr by HTRF assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 443.56, ALogP 3.71, HBA 7, HBD 3, PSA 85.42, QED 0.46
Compound (SMILES): COc1ncc(-c2ccc3nc(NC(=O)NC4CC4)nn3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: YVAOMSDQXISTTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 497.51, ALogP 3.02, HBA 8, HBD 3, PSA 139.61, QED 0.36
Compound (SMILES): CCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cn2n1
InChIKey: YCMPAJXRYQKAKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of mTOR (unknown origin) assessed as reduction of ATP level after 40 mins by luciferase based luminescence assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 556.62, ALogP 3.2, HBA 9, HBD 3, PSA 142.85, QED 0.26
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1
InChIKey: FQAXDSVNYVVQSE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.72, ALogP 3.87, HBA 4, HBD 0, PSA 62.46, QED 0.72
Compound (SMILES): CN1CCC[C@H]1COc1cccc(O)c1
InChIKey: GMXMIEACANMTOP-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Agonist activity at human alpha4beta2 nAChR expressed in rat GH4C1 cells assessed as induction of peak current amplitude at holding potential of -70 mV by whole-cell patch clamp assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 207.27, ALogP 1.87, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1cn[nH]n1
InChIKey: GAGGCNZJYKWGJL-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2
Measurement: IC50 = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 257.08, ALogP 2.36, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIKey: OBJNFLYHUXWUPF-IZZDOVSWSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using 5-FAM YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of 2 mM ATP
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): CN1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
InChIKey: IKUFKDGKRLMXEX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of full length recombinant His-tagged human RSK2 expressed in baculovirus expression system using biotin-labelled AGAGRSRHSSYPAGT-OH as substrate in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.43, ALogP 4.15, HBA 4, HBD 1, PSA 39.6, QED 0.74
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F
InChIKey: YUYJEQHNWKQNBT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of full length recombinant His-tagged human RSK2 expressed in baculovirus expression system using biotin-labelled AGAGRSRHSSYPAGT-OH as substrate in presence of ATP
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 368.38, ALogP 4.24, HBA 4, HBD 1, PSA 45.59, QED 0.75
Compound (SMILES): CCC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(-c3ccccc3)nc2c1
InChIKey: PXXRUTHYKIZABM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc T338M mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: PSWJMRDJPWAQDI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc T338M/S345C mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 434.5, ALogP 2.92, HBA 8, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): CCC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: KWKLGZKSENJGLM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc T338M/S345C mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 436.52, ALogP 3.14, HBA 8, HBD 3, PSA 111.3, QED 0.52
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Oc3ccc([N+](=O)[O-])cc3)n2)n[nH]1
InChIKey: GYXIFIORIDAIKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of TBK1 (unknown origin) using biotinylated peptide as substrate preincubated for 30 mins by fluorescence activity-based assay
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 410.44, ALogP 2.7, HBA 9, HBD 2, PSA 125.34, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: LVURDXDDOIWLAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells by enzyme kinetics assay
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 470.54, ALogP 3.77, HBA 8, HBD 3, PSA 111.3, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: XAHPALMHNPFXGR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells by enzyme kinetics assay
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 497.6, ALogP 4.26, HBA 8, HBD 2, PSA 87.55, QED 0.37
Compound (SMILES): CC(C)Oc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: LXFJUSIWCMBIBJ-XTUVKROYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.58, ALogP 3.13, HBA 10, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3cnn(CCOC)c3)ncc2Cl)c1
InChIKey: MTDJJMFQQXOEPJ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of aurora-A (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 427.9, ALogP 3.45, HBA 8, HBD 3, PSA 105.99, QED 0.43
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: ZZAHNCINSQBRFG-TYFWRSTJSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 504.62, ALogP 3.54, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: UTAVZGFTYULZRM-OJWCNPDFSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 490.59, ALogP 3.23, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): COc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: YKDGQNXRKZSZOG-ICYYRSKXSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 474.52, ALogP 2.35, HBA 10, HBD 5, PSA 145.54, QED 0.27
Compound (SMILES): OC[C@H]1C[C@@H](Nc2nc(Nc3ccnc(OC4CC4)c3)ncc2-c2ccc3ccccc3n2)[C@H](O)[C@@H]1O
InChIKey: UIGJXMQBTZRJST-MJKPMQHNSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 500.56, ALogP 2.89, HBA 10, HBD 5, PSA 145.54, QED 0.24
Compound (SMILES): Cc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: LKWUVRWXZPRGNM-BMZZKGLRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.55, ALogP 2.96, HBA 9, HBD 5, PSA 136.31, QED 0.29
Compound (SMILES): Cc1cc(Nc2cc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)cn2)cc(C)n1
InChIKey: KYGDXANIBQBNCG-BAOJUYLCSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.59, ALogP 3.63, HBA 9, HBD 5, PSA 123.42, QED 0.29
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: ITIDAHAJICCYKL-IBGZPJMESA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human alpha1D-adrenergic receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 1.94, HBA 6, HBD 4, PSA 116.34, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: UGXCBYVBIJACEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 508.03, ALogP 4.37, HBA 8, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): COc1ccc(COc2cnn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1
InChIKey: ACBKFGPDANWBLT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.49, ALogP 2.48, HBA 8, HBD 0, PSA 86.55, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChIKey: CLRSLRWKONPSRQ-IIPSPAQQSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of human MDM4 by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 659.27, ALogP 6.58, HBA 6, HBD 0, PSA 65.56, QED 0.26
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: TVKPENPJQKTJFK-SHVRLUCGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC1 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UGCVFPDHWYSLQL-UKBISLOHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: RVVLJWZWXHPMLS-BSIOEMLPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Antagonist activity at human MC1 receptor expressed in A375 cells assessed as inhibition of MT-II-induced intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QVPIOQKSNXBTRY-SKIPEOATSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QMZLXRZBBXPTOQ-UKBISLOHSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: FRHMEXCWIHUKBH-XSBZVKHOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Agonist activity at human MC3 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: JQBPGTIPRHEONU-VVPYAFNRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Agonist activity at human MC5 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1144.39
Compound (SMILES): COc1ccc2c([C@H]3CCc4ccc(Cl)cc43)nccc2c1OC
InChIKey: RORWDTCBTBGWNA-HNNXBMFYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A1
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 339.82, ALogP 4.98, HBA 3, HBD 0, PSA 31.35, QED 0.67
Compound (SMILES): N#Cc1cc(Cl)cc(-c2cc(-c3ccc(F)cn3)ncn2)c1
InChIKey: FQAXDSVNYVVQSE-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 > 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 310.72, ALogP 3.87, HBA 4, HBD 0, PSA 62.46, QED 0.72
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1cn[nH]n1
InChIKey: GAGGCNZJYKWGJL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 257.08, ALogP 2.36, HBA 3, HBD 2, PSA 70.67, QED 0.87
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)c2)cc1
InChIKey: OBJNFLYHUXWUPF-IZZDOVSWSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Competitive irreversible inhibition of CDK7/cyclinH/MAT1 (unknown origin) using 5-FAM YSPTSPSYSPTSPSYSPTSPSKKKK as substrate in presence of Km ATP
Measurement: IC50 = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 566.07, ALogP 6.33, HBA 6, HBD 4, PSA 115.04, QED 0.16
Compound (SMILES): CN1CCN(c2ccc(-c3ccncc3-c3cc(F)c(O)c(F)c3)cc2)CC1
InChIKey: IKUFKDGKRLMXEX-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of full length recombinant GST-tagged human RSK3 expressed in insect cell using biotin-labelled AGAGRSRHSSYPAGT-OH as substrate in presence of ATP
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 381.43, ALogP 4.15, HBA 4, HBD 1, PSA 39.6, QED 0.74
Compound (SMILES): Oc1c(F)cc(-c2cnccc2-c2ccc(N3CCOCC3)cc2)cc1F
InChIKey: YUYJEQHNWKQNBT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15349
Assay: Inhibition of full length recombinant GST-tagged human RSK3 expressed in insect cell using biotin-labelled AGAGRSRHSSYPAGT-OH as substrate in presence of ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 368.38, ALogP 4.24, HBA 4, HBD 1, PSA 45.59, QED 0.75
Compound (SMILES): CCC(=O)Nc1ccc2c(Nc3cc[nH]n3)nc(-c3ccccc3)nc2c1
InChIKey: PXXRUTHYKIZABM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of cSrc T338M/S345C mutant (unknown origin) pre-incubated for 30 mins before substrate and ATP addition by HTRF assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 358.41, ALogP 4.11, HBA 5, HBD 3, PSA 95.59, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3cc(C)[nH]n3)cc(N3CCN(C)CC3)n2)c1
InChIKey: PSWJMRDJPWAQDI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) expressed in Sf9 cells by enzyme kinetics assay
Measurement: Ki = 70.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 434.5, ALogP 2.92, HBA 8, HBD 3, PSA 111.3, QED 0.49
Compound (SMILES): C=CC(=O)Nc1cccc(Oc2nc(Nc3n[nH]c4ccccc34)cc(N3CCN(C)CC3)n2)c1
InChIKey: LVURDXDDOIWLAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M mutant (unknown origin) expressed in Sf9 cells by enzyme kinetics assay
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 470.54, ALogP 3.77, HBA 8, HBD 3, PSA 111.3, QED 0.35
Compound (SMILES): Cc1cc(Nc2ncc(-c3nc(-c4ccccc4)cs3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)ccn1
InChIKey: UTAVZGFTYULZRM-OJWCNPDFSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 490.59, ALogP 3.23, HBA 10, HBD 5, PSA 136.31, QED 0.26
Compound (SMILES): Cc1cc(Nc2ncc(-c3ccc4ccccc4n3)c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)cc(C)n1
InChIKey: LKWUVRWXZPRGNM-BMZZKGLRSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 472.55, ALogP 2.96, HBA 9, HBD 5, PSA 136.31, QED 0.29
Compound (SMILES): Cc1cc(Nc2cc(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)c(-c3nc4ccccc4s3)cn2)cc(C)n1
InChIKey: KYGDXANIBQBNCG-BAOJUYLCSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Kinase Activity Assay: Procedure: A 20 μl reaction mixture contains 10 mM TriHCl, pH 7.2, 0.5 nM GST tagged IRAK4 (SignalChem), 100 nM fluorescent peptide substrate (RP7030, Molecular Devices), 100 μM ATP, 1 mM DTT, 1 mM MgCl2, and 0.01% Tween 20. The reaction is initiated by the addition of ATP. After incubation for 30 minutes at 25° C., 60 μl of Progressive IMAP Reagent (Molecular Devices) is added to stop the reaction. Change in RP7030's FP is determined by a FP reader (Analyst HT, LJL BioSystems).Analytical LCMS Conditions:  Condition A: Phenomenex Luna C18 (4.6×250 mm), 95:5 to 5:95 water:MeCN (0.05% TFA), over 10 min, hold 6 min.  Condition B: Agilent SBC (3.0×50 mm), solvent A: H20-0.1% TFA;  solvent B: ACN-0.1% TFA; GRADIENT TABLE: 0 min:10% B, 0.3 min: 10% B, 1.5 min: 95% B, 2.70 min: 95% B, 2.76 min: 10% B, stop time 3.60 min.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 477.59, ALogP 3.63, HBA 9, HBD 5, PSA 123.42, QED 0.29
Compound (SMILES): Cc1n[nH]c2cc(OCCNC[C@H](O)c3cccc(NS(C)(=O)=O)c3)ccc12
InChIKey: ITIDAHAJICCYKL-IBGZPJMESA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human alpha2A-adrenergic receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.49, ALogP 1.94, HBA 6, HBD 4, PSA 116.34, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1
InChIKey: UGXCBYVBIJACEK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin) by Z'-Lyte assay
Measurement: IC50 = 896 nM (pChEMBL 6.050000190734863)
Descriptors: MW 508.03, ALogP 4.37, HBA 8, HBD 3, PSA 94.65, QED 0.37
Compound (SMILES): COc1ccc(COc2cnn(CC(=O)c3ccc(CN(C)C)cc3C)c(=O)c2)nc1
InChIKey: ACBKFGPDANWBLT-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 422.49, ALogP 2.48, HBA 8, HBD 0, PSA 86.55, QED 0.49
Compound (SMILES): COc1cc2c(cc1OC(C)C)[C@H](c1ccc(Cl)cc1)N(c1ccc(N(C)C[C@H]3CC[C@H](N4CCN(C)C(=O)C4)CC3)cc1)C(=O)C2
InChIKey: CLRSLRWKONPSRQ-IIPSPAQQSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of human MDM2 L33E mutant (14 to 111 residues) by ITC method
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 659.27, ALogP 6.58, HBA 6, HBD 0, PSA 65.56, QED 0.26
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: TVKPENPJQKTJFK-SHVRLUCGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-[Nle4,D-Phe7]-alpha-MSH from human MC3 receptor expressed in HEK293 cells after 40 mins by luminescence counting
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 1116.34
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)NC1=O
InChIKey: UGCVFPDHWYSLQL-UKBISLOHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: RVVLJWZWXHPMLS-BSIOEMLPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1 receptor expressed in A375 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QVPIOQKSNXBTRY-SKIPEOATSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: QMZLXRZBBXPTOQ-UKBISLOHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: FRHMEXCWIHUKBH-XSBZVKHOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4 receptor expressed in HEK293 cells assessed as intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1130.37
Compound (SMILES): CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O
InChIKey: JQBPGTIPRHEONU-VVPYAFNRSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Antagonist activity at human MC1 receptor expressed in HEK293 cells assessed as inhibition of MT-II-induced intracellular cAMP accumulation using [3H]-cAMP by luminescence counting
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 1144.39