lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1cc(O)c(O)c(Cl)c1
InChIKey: YLRRYFLYJYRKJG-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.8, ALogP 3.45, HBA 3, HBD 3, PSA 69.56, QED 0.73
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@](C)(O)C(=O)NO
InChIKey: SRVJEHMEZKLIMK-TWOQFEAHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 409.48, ALogP 0.39, HBA 6, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): NS(=O)(=O)N1CCCCC1
InChIKey: FLKRMXAWABTWSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 164.23, ALogP -0.32, HBA 2, HBD 1, PSA 63.4, QED 0.58
Compound (SMILES): CCCc1cc(NCCN2CCOCC2)nnc1-c1ccccc1
InChIKey: AVESSXICDLPQQI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.44, ALogP 2.84, HBA 5, HBD 1, PSA 50.28, QED 0.85
Compound (SMILES): Cc1cc(NCCCN(C)C)ccc1-c1ccccc1
InChIKey: XHGALGDNWIYVCF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 268.4, ALogP 4.03, HBA 2, HBD 1, PSA 15.27, QED 0.8
Compound (SMILES): Cc1cc(NCCN(C)C)ccc1-c1ccccc1
InChIKey: ZWENGLUKLSUYGA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 254.38, ALogP 3.64, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): COc1ccc(CNc2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)cc1
InChIKey: WHIHGNHXGKVNNM-XLXODUMSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 390.57, ALogP 5.24, HBA 3, HBD 1, PSA 24.5, QED 0.73
Compound (SMILES): C=C1C(CSc2nnnn2C)=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S1(=O)=O.[Na+]
InChIKey: XCDLNGYDHGHHPD-ZRVWSSCZSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99
Measurement: IC50 = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 469.5, ALogP 0.02, HBA 11, HBD 1, PSA 161.65, QED 0.27
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccncc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: KSTUAFOFLCIWRV-GDTQQENISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 347.51, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): CCCC(Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br)C(=O)N(C)C
InChIKey: JOMPFCJRRQSBID-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 474.41, ALogP 4.07, HBA 7, HBD 1, PSA 88.83, QED 0.56
Compound (SMILES): C=C1C(C)=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S1(=O)=O.[Na+]
InChIKey: MVUOAXLBUBZLGM-CTDZEZJMSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 355.37, ALogP 0.72, HBA 6, HBD 1, PSA 118.05, QED 0.44
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nnn2-c1c(C)cc(C)cc1C
InChIKey: ZFLKEJBXJHZJSM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 384.48, ALogP 2.54, HBA 8, HBD 0, PSA 78.19, QED 0.59
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nnn2-c1ccc(N(C)C)cc1C(F)(F)F
InChIKey: BEUMNWWFWONTEF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 421.47, ALogP 4.23, HBA 7, HBD 0, PSA 62.97, QED 0.57
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(N(C)C)cc1C(F)(F)F
InChIKey: ZWLXSGHCAVKDLL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 453.47, ALogP 2.7, HBA 9, HBD 0, PSA 81.43, QED 0.49
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)O[C@](C)(CCCCC(=O)O)[C@H]3CC[C@]12C
InChIKey: CAVIYIZQRSPNFH-VHHOZFFRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 434.66, ALogP 6.86, HBA 3, HBD 1, PSA 63.6, QED 0.3
Compound (SMILES): CC(C)N(C(=O)[C@@H]1CC2CCC3C(CC[C@@]4(C)C3CCC(=O)N4C)[C@@]2(C)C1)C(C)C
InChIKey: VMAUAPIAAHKASV-ULAAMDPPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity against human prostatic Steroid 5-alpha-reductase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 416.65, ALogP 5.11, HBA 2, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@]3(C)CC[C@@H](CC#N)O3)CC[C@]12C
InChIKey: XOFGVIPVOIPDNS-GULNAASOSA-N
Target: Cell division control protein 45 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: O75419
Assay: Inhibitory activity tested against human cell division cycle 45-like 2
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 431.66, ALogP 6.83, HBA 3, HBD 1, PSA 70.32, QED 0.43
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](Cc1ccccc1)[C@](C)(O)C(=O)NO
InChIKey: NKAFEKVEMSYZIX-YDHSSHFGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity against human matrix metalloprotease-3.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.5, ALogP 0.58, HBA 6, HBD 5, PSA 136.99, QED 0.27
Compound (SMILES): COc1ccccc1CN[C@H]1C2CCN(CC2)[C@H]1c1ccccc1
InChIKey: JUQHUETWINQXRD-SFTDATJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration for displacement of [3H]-Substance P (SP) in human IM-9 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 322.45, ALogP 3.62, HBA 3, HBD 1, PSA 24.5, QED 0.91
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCCCCNCCCCCCNCc1ccccc1OC
InChIKey: RCTJSCHQMCXTLO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 625, ALogP 8.39, HBA 6, HBD 4, PSA 66.58, QED 0.06
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCCCCCCCNCCCCCCNCc1ccccc1C
InChIKey: FDUJRPHRXBQMMD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against carbachol induced inhibition of electrically stimulated guinea pig atria Muscarinic acetylcholine receptor
Measurement: Kd = 134.9 nM (pChEMBL 6.869999885559082)
Descriptors: MW 651.08, ALogP 9.86, HBA 5, HBD 4, PSA 57.35, QED 0.06
Compound (SMILES): COc1ccccc1CN[C@@H]1C2CCN(CC2)[C@H]1c1cccc(Cl)c1
InChIKey: LAUJLFDPPWBXRV-RTWAWAEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibitory concentration for displacement of [3H]-Substance P (SP) in human IM-9 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 356.9, ALogP 4.27, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): CCCc1cc(NCCN(CC)CC)nnc1-c1ccccc1
InChIKey: HIPAGVKFQGTNMR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 312.46, ALogP 3.85, HBA 4, HBD 1, PSA 41.05, QED 0.76
Compound (SMILES): O=C1Cc2cccc(c2)OCCCCNCCN1
InChIKey: JTNGRHGAYNNHRA-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Tested in vitro for binding affinity against Opioid receptor kappa 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 1.11, HBA 3, HBD 2, PSA 50.36, QED 0.72
Compound (SMILES): N=C(N)c1cccc(CC(NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)C(=O)c2nc3ccccc3s2)c1
InChIKey: GOBFKUOZUDEDMD-VNBODJOOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 622.75, ALogP 3.33, HBA 7, HBD 3, PSA 149.55, QED 0.14
Compound (SMILES): Cn1c(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NC(=O)[C@@H]2CC[C@H]3CN(C(=O)CCc4ccccc4)CC(=O)N32)nc2ccccc21
InChIKey: AWCMDTMSPRXSSZ-RWPDHJIBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 619.73, ALogP 2.6, HBA 7, HBD 3, PSA 154.48, QED 0.14
Compound (SMILES): COc1ccccc1CN(C)CCCCCCNCCCCCCCCNCCCCCCN(C)Cc1ccccc1OC
InChIKey: COJNXXNQJHVLHN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against muscarinic receptors was assed by antagonism of carbachol induced inhibition of electrically stimulated guinea pig atria
Measurement: Kd = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 610.97, ALogP 7.91, HBA 6, HBD 2, PSA 49, QED 0.09
Compound (SMILES): c1cncc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2cccnc2)c1
InChIKey: NGSWBKMVOVXLSX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against muscarinic receptors was assed by antagonism of carbachol induced inhibition of electrically stimulated guinea pig atria
Measurement: Kd = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 524.84, ALogP 6, HBA 6, HBD 4, PSA 73.9, QED 0.11
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1cccc([N+](=O)[O-])c1F.[Na+]
InChIKey: RNJHBLHBNFZQQH-FXRZFVDSSA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 438.2, ALogP 4.87, HBA 4, HBD 3, PSA 125.33, QED 0.3
Compound (SMILES): CC(C)CCCC(C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H](C(C)CCCCC#N)CC[C@]12C
InChIKey: HBOGBIAZEPOTOR-ICCWTQBXSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 417.68, ALogP 7.7, HBA 2, HBD 1, PSA 61.09, QED 0.33
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C(CO)Cc1ccc(O)cc1
InChIKey: ATRMIGVAAPIRJO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase activity
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 360.42, ALogP 3.16, HBA 6, HBD 3, PSA 97.19, QED 0.51
Compound (SMILES): COc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1
InChIKey: RWSDIQJTZPWKIS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 660.55, ALogP 5.39, HBA 11, HBD 1, PSA 143.88, QED 0.2
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C(F)(F)F)nc1OCCOc1ncc(Br)cn1
InChIKey: XKHGMCLCLOWKKB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 698.52, ALogP 6.4, HBA 10, HBD 1, PSA 134.65, QED 0.18
Compound (SMILES): O=C1Nc2cccnc2N(C(=O)CN2CCN(CCCCCCCCCCNC(=S)Nc3cccc(N=C=S)c3)CC2)c2ccccc21
InChIKey: UKSAODFPXKRIDP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Inhibitory concentration was evaluated for irreversible inhibition at rat forebrain muscarinic receptor
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 684.94, ALogP 6.77, HBA 8, HBD 3, PSA 105.2, QED 0.09
Compound (SMILES): CC1(C)OC[C@@H]2O[C@@]3(C(=O)NS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: GBQAIAULXOPTMN-FLNNQWSLSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase I (hCA I)
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 352.37, ALogP -1.3, HBA 8, HBD 2, PSA 135.41, QED 0.63
Compound (SMILES): CC1(C)O[C@@H]2O[C@@H](COS(N)(=O)=O)[C@H]3OC(C)(C)O[C@H]3[C@@H]2O1
InChIKey: QJGSPKFACUOMJQ-MBXMOIHESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human cloned carbonic anhydrase II (hCA II)
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 339.37, ALogP -0.4, HBA 8, HBD 1, PSA 115.54, QED 0.74
Compound (SMILES): CCCCC(CC)Oc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: LNFDMCDSXCFDJA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 446.39, ALogP 5.75, HBA 6, HBD 0, PSA 65.72, QED 0.44
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nnn2-c1ccc(S(C)(=O)=O)cc1Br
InChIKey: ANMQIRODAINRSH-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 467.39, ALogP 3.31, HBA 8, HBD 0, PSA 93.87, QED 0.53
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nnn2-c1ccc(SC)cc1Br
InChIKey: CDPVOPWWVOFREX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 10.6 nM (pChEMBL 7.96999979019165)
Descriptors: MW 435.4, ALogP 4.63, HBA 7, HBD 0, PSA 59.73, QED 0.5
Compound (SMILES): O=C(/C=C/c1c(C(=O)[O-])[nH]c2cc(Cl)cc(Cl)c12)Nc1ccc(F)cc1F.[Na+]
InChIKey: DOPFLZCFNTZQLR-VEELZWTKSA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.19, ALogP 5.1, HBA 2, HBD 3, PSA 82.19, QED 0.52
Compound (SMILES): COc1ccc(CC(CO)n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)cc1
InChIKey: ZOROFBCOYYIWNJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of p60 c-Src tyrosine kinase activity
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.47, ALogP 3.47, HBA 7, HBD 2, PSA 95.42, QED 0.49
Compound (SMILES): O=C1CCCC(=O)C1C(=O)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: OUBCNLGXQFSTLU-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of purified His6-tagged recombinant human HPPD assessed as inhibition of maleylacetoacetate formation after 30 mins by UV/visible spectrophotometry
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 329.23, ALogP 2.73, HBA 5, HBD 0, PSA 94.35, QED 0.37
Compound (SMILES): COc1c(C(=O)NCCN2CC=C(c3ccccc3)CC2)cc(Br)c2ccccc12
InChIKey: CHTNXCMFJLBVKP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.39, ALogP 5.13, HBA 3, HBD 1, PSA 41.57, QED 0.55
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H]1CC[C@H]2CN(C(=O)CCc3ccccc3)CC(=O)N21)C(=O)c1nccs1
InChIKey: UCMGNZDFXFVZPC-ACRUOGEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human Thrombin
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 511.65, ALogP 1.77, HBA 7, HBD 2, PSA 125.7, QED 0.35
Compound (SMILES): O=C(O)Cc1c(C(=O)O)nc2cc(Cl)cc(Cl)c2c1O
InChIKey: GXWWBMQFRLDFIQ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Tested for the ability to displace [3H]glycine, by greater than 50%, from NMDA receptor of rat cortical membranes at a dose of 10 uM
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 316.1, ALogP 2.57, HBA 4, HBD 3, PSA 107.72, QED 0.8
Compound (SMILES): O=[N+]([O-])c1cc(CO)cc(O)c1O
InChIKey: ALWIABFWRLEAKP-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 185.13, ALogP 0.5, HBA 5, HBD 3, PSA 103.83, QED 0.35
Compound (SMILES): CCC(CC)Oc1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: SWKNHIMCVRGEAX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 417.35, ALogP 5.58, HBA 5, HBD 0, PSA 52.83, QED 0.53
Compound (SMILES): CCC(CC)Oc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: JTRPIHDUSOXKLC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 418.34, ALogP 4.97, HBA 6, HBD 0, PSA 65.72, QED 0.57
Compound (SMILES): CC(C)N(C(C)C)S(N)(=O)=O
InChIKey: ANZYZQPWDHQGHU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 180.27, ALogP 0.31, HBA 2, HBD 1, PSA 63.4, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)/C=C/c2c(C(=O)[O-])[nH]c3cc(Cl)cc(Cl)c23)cc1OC.[Na+]
InChIKey: KHTUVIWUAOSYFU-CVDVRWGVSA-M
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine to glycine binding site, associated with the N-methyl-D-aspartate glutamate receptor 1 in crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 435.26, ALogP 4.84, HBA 4, HBD 3, PSA 100.65, QED 0.48
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nnn2-c1ccc(Br)cc1Br
InChIKey: MGRGCCUUNGWETM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 20.4 nM (pChEMBL 7.690000057220459)
Descriptors: MW 468.2, ALogP 4.67, HBA 6, HBD 0, PSA 59.73, QED 0.53
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@H](CC(=O)O)[C@@H]([C@@]3(C)CCCCC3=O)CC[C@]12C
InChIKey: QOKGFICMPVDWTL-VHHOZFFRSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibitory activity tested against cell division cycle 25A (assay using fluorescein diphosphate (FDP) as substrate)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 418.66, ALogP 7.13, HBA 2, HBD 1, PSA 54.37, QED 0.46
Compound (SMILES): O=C(NN1CCc2cc(O)ccc21)c1ccccc1
InChIKey: JKZRDYVCKFRNAG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory concentration against 5-lipoxygenase in RBL-1 cells
Measurement: IC50 = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 254.29, ALogP 2.1, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): CC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)[C@@H]1Sc1nnnn1C.[Na+]
InChIKey: XUKLUSYAIPNTDC-YXHBKFBWSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 434.46, ALogP 0.06, HBA 10, HBD 1, PSA 148.24, QED 0.52
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4cccnc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OHSQUTOUXRPUSB-GDTQQENISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 347.51, ALogP 4.76, HBA 3, HBD 1, PSA 28.16, QED 0.86
Compound (SMILES): CC(C)CC(=O)N[C@@H](Cc1ccccc1)C[S+]([O-])[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCc1ccccc1
InChIKey: BQYMPVMWMLOQIE-CFENWSBOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 890.2, ALogP 4.5, HBA 8, HBD 7, PSA 209.02, QED 0.05
Compound (SMILES): CC(C)CC(=O)N[C@H](CS[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(O)CC(=O)NCc1ccccc1)Cc1ccccc1
InChIKey: UBLLJZOWKBQHSU-BGUSBQHASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 874.2, ALogP 5.49, HBA 8, HBD 7, PSA 185.96, QED 0.05
Compound (SMILES): CCC(=O)C1C(=O)CCCC1=O
InChIKey: DVLHCJHTXAHANV-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 168.19, ALogP 0.9, HBA 3, HBD 0, PSA 51.21, QED 0.58
Compound (SMILES): CC(=O)C1C(=O)CCCC1=O
InChIKey: CHNXDYRMRBQOEF-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 154.16, ALogP 0.51, HBA 3, HBD 0, PSA 51.21, QED 0.52
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(SCCC(=O)O)nc1OCCOc1ncc(Br)cn1
InChIKey: ZFLGFHWMRBZNLJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 734.65, ALogP 5.95, HBA 12, HBD 2, PSA 171.95, QED 0.08
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(OCCO)nc1OCCOc1ncc(Br)cn1
InChIKey: MLDUFPDBOYCOMG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 690.57, ALogP 4.76, HBA 12, HBD 2, PSA 164.11, QED 0.17
Compound (SMILES): O=C1CCCC(=O)C1C(=O)c1ccccc1C(F)(F)F
InChIKey: WZESJOSMFYMQSR-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 284.23, ALogP 2.83, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): O=C1CCCC(=O)C1C(=O)c1ccccc1Cl
InChIKey: TYJXBELAFWQDPT-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 250.68, ALogP 2.46, HBA 3, HBD 0, PSA 51.21, QED 0.6
Compound (SMILES): COc1cc(NC(C)=O)c(Cl)cc1C(=O)NC[C@H]1CCN(Cc2ccccc2)C1
InChIKey: FUZBDAGWGHASHR-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 415.92, ALogP 3.56, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CNc1cc(OC)c(C(=O)NC[C@H]2CCN(Cc3ccccc3)C2)cc1Cl
InChIKey: QBCMSAVCLXLVLP-MRXNPFEDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 387.91, ALogP 3.64, HBA 4, HBD 2, PSA 53.6, QED 0.76
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccc(Cl)cc3Cl)CC2)cc(Br)c2ccccc12
InChIKey: QCIVSGZRNOFBPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 537.29, ALogP 5.47, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): Clc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1Cl
InChIKey: VKDWSUMKHNNCAZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 323.18, ALogP 3.48, HBA 4, HBD 1, PSA 67.6, QED 0.78
Compound (SMILES): Clc1ccc(Cc2noc(Cc3c[nH]cn3)n2)cc1
InChIKey: JLZXZZNOHBCMQE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 274.71, ALogP 2.63, HBA 4, HBD 1, PSA 67.6, QED 0.79
Compound (SMILES): CC(=O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: RZTRFWLYXYIRAX-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 197.15, ALogP 1.21, HBA 5, HBD 2, PSA 100.67, QED 0.32
Compound (SMILES): COc1cc(C(=O)/C=C/c2cc(O)c(O)c([N+](=O)[O-])c2)cc(OC)c1OC
InChIKey: DRUCSFHPUMZHFZ-SNAWJCMRSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 375.33, ALogP 2.93, HBA 8, HBD 2, PSA 128.36, QED 0.25
Compound (SMILES): CCN(CC)CCCNc1cc2c(nn1)-c1ccccc1CCC2
InChIKey: ZIRAZXFUSDWDTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 324.47, ALogP 3.78, HBA 4, HBD 1, PSA 41.05, QED 0.79
Compound (SMILES): CC(C)CN(CC(C)C)S(N)(=O)=O
InChIKey: UEJUDXAOVYNHFC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 208.33, ALogP 0.8, HBA 2, HBD 1, PSA 63.4, QED 0.73
Compound (SMILES): NS(=O)(=O)NCc1ccccc1
InChIKey: SYKLNLIUTCAYCR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 186.24, ALogP -0.02, HBA 2, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): Cc1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccc(C)o2)o1
InChIKey: GECJOPJJDDNQIZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against muscarinic receptors was assed by antagonism of carbachol induced inhibition of electrically stimulated guinea pig atria
Measurement: Kd = 8.913 nM (pChEMBL 8.050000190734863)
Descriptors: MW 530.84, ALogP 7.01, HBA 6, HBD 4, PSA 74.4, QED 0.09
Compound (SMILES): COc1c(C(=O)NCCN2CCN(c3ccccc3)CC2)cc2ccccc2c1Br
InChIKey: PDLVJSBMRGEXNE-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Competitive inhibition of [3H]spiperone binding to the human dopamine receptor D3 expressed in CHO cells, expressed as 10log Ki
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 468.4, ALogP 4.16, HBA 4, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1ccc(-c2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)nc(-c3ccccn3)nc2OCCOc2ncc(Br)cn2)cc1
InChIKey: CILITEGULAWVQL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 = 0.043 nM (pChEMBL 10.369999885559082)
Descriptors: MW 675.61, ALogP 6.62, HBA 9, HBD 1, PSA 129.08, QED 0.16
Compound (SMILES): Cc1nc(O)c2c(ccc3ccc(CNc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc32)n1
InChIKey: UJDJNIQBILGFRO-NRFANRHFSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: The compound was tested for inhibitory activity against thymidylate synthase (purified recombinant human gene) from Escherichia coli.
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 488.5, ALogP 3.46, HBA 7, HBD 5, PSA 161.74, QED 0.22
Compound (SMILES): Fc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1
InChIKey: PRJALAIRLSHXFQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 272.28, ALogP 2.31, HBA 4, HBD 1, PSA 67.6, QED 0.77
Compound (SMILES): FC(F)(F)c1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1
InChIKey: DJYHRBIBIDXHNF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 322.29, ALogP 3.19, HBA 4, HBD 1, PSA 67.6, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)N(O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: GOMSOSBSLJNXNP-KXMLRWMJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 763.98, ALogP 4.28, HBA 9, HBD 7, PSA 198.01, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)N(O)C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: LMDMKIIAUKJWCN-IQDIPSPMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 774.02, ALogP 5.55, HBA 8, HBD 6, PSA 169.33, QED 0.08
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC[C@H](CC1CCCCC1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: UUWXDTQGGDBJHG-KXMLRWMJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 754.03, ALogP 4.9, HBA 8, HBD 7, PSA 186.57, QED 0.09
Compound (SMILES): CC(C)CC(=O)N[C@H](CN[C@H](C(=O)N[C@@H](CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1)C(C)C)C(C)C
InChIKey: OWWDHEMTQSPUNV-VIJJKONZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 645.93, ALogP 3.92, HBA 6, HBD 6, PSA 148.66, QED 0.12
Compound (SMILES): O=C1CCCC(=O)C1C(=O)c1ccccc1I
InChIKey: OGHGLYVCKWVCJJ-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 342.13, ALogP 2.41, HBA 3, HBD 0, PSA 51.21, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(CS(=O)(=O)[O-])cc1)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+]
InChIKey: CZFUQQWFYLBPHH-NVGHRBPBSA-M
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for the inhibition of [3H]pCCK-8 to Cholecystokinin type B receptor in guinea pig brain
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 1090.27
Compound (SMILES): O=C(/C=C/c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccc1
InChIKey: GOWRJXXUELPHCD-VOTSOKGWSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22734
Assay: In vitro inhibitory activity against catechol O-methyltransferase of rat brain using 3,4-dihydroxybenzoic acid as the substrate.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 285.25, ALogP 2.9, HBA 5, HBD 2, PSA 100.67, QED 0.3
Compound (SMILES): c1ccc2c(c1)CCC1C(c3cc[nH]n3)C21
InChIKey: FIORVGNTSODCHF-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 using human placental microsomes.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 210.28, ALogP 2.85, HBA 1, HBD 1, PSA 28.68, QED 0.77
Compound (SMILES): CCN(CC)CCNc1cc2c(nn1)-c1ccccc1CCC2
InChIKey: YDTNGHQRKHEOEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.44, ALogP 3.39, HBA 4, HBD 1, PSA 41.05, QED 0.89
Compound (SMILES): O=C1c2ccccc2CCC1C(O)c1cccnn1
InChIKey: ROULODVOSXNBOK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.96, HBA 4, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): NS(=O)(=O)NC1C2CC3CC(C2)CC1C3
InChIKey: YCWVJWVGWHKPSW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned isoenzyme carbonic anhydrase I (hCA I), by esterase method.
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 230.33, ALogP 0.6, HBA 2, HBD 2, PSA 72.19, QED 0.73
Compound (SMILES): c1ccc2c(c1)CCCc1cc(NCCCN3CCOCC3)nnc1-2
InChIKey: JJDZHXHHEJQDIL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.46, ALogP 2.77, HBA 5, HBD 1, PSA 50.28, QED 0.85
Compound (SMILES): c1ccc(CNCCCCCCNCCCCCCCCNCCCCCCNCc2ccccn2)nc1
InChIKey: CTRJFYWVXCUZNY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist potency against muscarinic receptors was assed by antagonism of carbachol induced inhibition of electrically stimulated guinea pig atria
Measurement: Kd = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 524.84, ALogP 6, HBA 6, HBD 4, PSA 73.9, QED 0.11
Compound (SMILES): C[S+]([O-])c1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1
InChIKey: URSBVPXRTHLJLI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 316.39, ALogP 1.91, HBA 5, HBD 1, PSA 90.66, QED 0.7
Compound (SMILES): COc1cc(N(C)C(C)=O)c(Cl)cc1C(=O)NC[C@@H]1CCN(Cc2ccccc2)C1
InChIKey: PCPQHGBAGOWPLH-SFHVURJKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 429.95, ALogP 3.58, HBA 4, HBD 1, PSA 61.88, QED 0.73
Compound (SMILES): CCC[C@@H]1CN(Cc2ccccc2)C[C@H]1CNC(=O)c1cc(Cl)c(NC)cc1OC
InChIKey: FPHFICIJDHPAHE-RTBURBONSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity towards bovine dopamine D1 receptor by [3H]-SCH- 23390 displacement.
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 429.99, ALogP 4.67, HBA 4, HBD 2, PSA 53.6, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)CC(O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)CC(O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: VPYDDCALEWKPSO-FONQFCSQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human renin
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 762.99, ALogP 4.58, HBA 8, HBD 7, PSA 194.77, QED 0.08
Compound (SMILES): CCCc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(Oc2ccccc2OC)c(OCCOc2ncc(Br)cn2)n1
InChIKey: MCADAWLJIGWZAU-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 672.6, ALogP 6.34, HBA 10, HBD 1, PSA 134.65, QED 0.16
Compound (SMILES): Nc1ncnc2c1ncn2C1CN(CCP(=O)(O)O)CC(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1
InChIKey: YTPHTWMRKKFRJB-UHFFFAOYSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Meleagris gallopavo
UniProt: P49652
Assay: In vitro stimulation of 2PY1 purinoceptor mediated phospholipase C (PLC) activity in Turkey Erythrocyte Ghosts
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 598.23, ALogP -0.87, HBA 14, HBD 7, PSA 299.44, QED 0.15
Compound (SMILES): O=C1CCCC(=O)C1C(=O)c1ccccc1[N+](=O)[O-]
InChIKey: ZZJZBPYZTKGWTD-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Sus scrofa
UniProt: Q02110
Assay: Inhibition of 4-hydroxyphenylpyruvate dioxygenase of purified pig liver by enol-borate method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 261.23, ALogP 1.72, HBA 5, HBD 0, PSA 94.35, QED 0.36
Compound (SMILES): CCC(=O)N(c1ccccc1)C1(C(=O)OC)CCN(CCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: WVDFBNIWZBEDNH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: In vitro binding activity against opioid receptor mu using [3H]DAGO) as radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 463.53, ALogP 2.73, HBA 6, HBD 0, PSA 87.23, QED 0.46
Compound (SMILES): CC(=N)N1CCC(COc2cc(C)cc(OS(=O)(=O)c3ccccc3Cl)c2)CC1
InChIKey: HQPIGEITKWJCIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of Thrombin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 436.96, ALogP 4.5, HBA 5, HBD 1, PSA 79.69, QED 0.41
Compound (SMILES): Cc1cc(OCc2cccc(C(=N)N)c2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: DMBCCNDGMOUHHB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of Thrombin
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 430.91, ALogP 4.28, HBA 5, HBD 2, PSA 102.47, QED 0.33
Compound (SMILES): Cc1cc(OC[C@H]2CC[C@H](C(=N)N)CC2)cc(OS(=O)(=O)c2ccccc2Cl)c1
InChIKey: FIMQWVGQCTVGKN-WKILWMFISA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of Thrombin
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 436.96, ALogP 4.54, HBA 5, HBD 2, PSA 102.47, QED 0.38
Compound (SMILES): CN(C)C(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)c1ccccc1
InChIKey: NCXFVQVUXTYYEG-SZHYKVQFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Tested for the inhibition of [3H]pCCK-8 to Cholecystokinin type B receptor in guinea pig brain
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 776.89, ALogP 4.39, HBA 7, HBD 6, PSA 199.03, QED 0.09
Compound (SMILES): O=C1c2ccccc2CCC1C(O)c1ccncn1
InChIKey: QSUQBHJIRSEQES-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory activity against Cytochrome P450 19A1 using human placental microsomes.
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 254.29, ALogP 1.96, HBA 4, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): O=C1c2ccccc2CCC1C(O)c1ccnnc1
InChIKey: HEXXQXPBBNSYQW-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: In vitro inhibitory activity against Steroidgenic Cytochrome P450 17 alpha using rat testicular microsomes.
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 254.29, ALogP 1.96, HBA 4, HBD 1, PSA 63.08, QED 0.89
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCC(O)CC1
InChIKey: KBAJSWXEXXMTGR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.42, ALogP 2.32, HBA 5, HBD 2, PSA 61.28, QED 0.89
Compound (SMILES): CSc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1
InChIKey: TYTMNDRSIVDTAE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 300.39, ALogP 2.89, HBA 5, HBD 1, PSA 67.6, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2noc(CCc3c[nH]cn3)n2)cc1
InChIKey: VNMPOUHKGUHIJC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against H3 receptor in rat cerebral cortex membranes was evaluated using [3H]N-methyl-histamine as radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 347.4, ALogP 1.54, HBA 6, HBD 2, PSA 113.77, QED 0.67
Compound (SMILES): CCCc1nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c(-c2ccc(C)cc2)c(OCCOc2ncc(Br)cn2)n1
InChIKey: BHSAHNPXJBATRX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: Q29010
Assay: In vitro inhibition of [125 I]ET-1 binding to Endothelin A receptor in porcine aortic membrane.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 640.6, ALogP 6.51, HBA 8, HBD 1, PSA 116.19, QED 0.18
Compound (SMILES): C=CCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: OCBFXGUBQBDTPI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 445.37, ALogP 4.04, HBA 7, HBD 0, PSA 68.96, QED 0.49
Compound (SMILES): COCCN(Cc1cccnc1)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: NWVIBGZOEPJUEP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 496.41, ALogP 4.45, HBA 8, HBD 0, PSA 81.85, QED 0.36
Compound (SMILES): COCCCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: IGWGYHIRJPFBAA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity to recombinant human Corticotropin releasing factor receptor 1 (hCRF1) expressed in 293EBNA cells
Measurement: Ki = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 477.41, ALogP 3.89, HBA 8, HBD 0, PSA 78.19, QED 0.41
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(CNc3nn[nH]n3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: OTYDFPFVGLWURZ-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type A receptor in pancreatic tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 481.52, ALogP 2.77, HBA 7, HBD 4, PSA 140.29, QED 0.33
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(Nc3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: BXVUQKOBEMWXPX-NRFANRHFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type A receptor in pancreatic tissue
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 473.54, ALogP 3.44, HBA 7, HBD 4, PSA 140.29, QED 0.45