lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(/C=C2/SC(N)=NC2=O)cc2c1OCC2(C)C
InChIKey: LHPHUWHRXSEAME-MDWZMJQESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 330.45, ALogP 3.58, HBA 4, HBD 1, PSA 64.68, QED 0.8
Compound (SMILES): CN(C)S(=O)(=O)n1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc21
InChIKey: OOSJJJCTOBOPML-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.51, ALogP 3.42, HBA 5, HBD 1, PSA 84.3, QED 0.52
Compound (SMILES): CS(=O)(=O)n1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc21
InChIKey: IXOGWBZUTOHTBT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 393.47, ALogP 3.57, HBA 5, HBD 1, PSA 81.06, QED 0.56
Compound (SMILES): COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: SUCUIQQTIPILON-URXFXBBRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 529.57, ALogP 2.5, HBA 9, HBD 5, PSA 155.45, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1
InChIKey: IYVICCIHQPSHNB-AHWVRZQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 529.62, ALogP 2.96, HBA 8, HBD 5, PSA 146.22, QED 0.24
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cccc(OC)c2)cc1
InChIKey: XIPFERRFRIPHGR-AHWVRZQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 529.62, ALogP 2.96, HBA 8, HBD 5, PSA 146.22, QED 0.24
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@@H](C)N)C(=O)O
InChIKey: CWJPVKSBGVPXRD-DOXZYTNZSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Compound was evaluated for inhibition of enkephalin degrading enzyme, neutral endopeptidase (NEP)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 418.43, ALogP 2.68, HBA 4, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIKey: SPXYHZRWPRQLNS-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q4U2R8
Assay: Inhibition of human OAT1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 331.24, ALogP -0.13, HBA 8, HBD 2, PSA 153.12, QED 0.38
Compound (SMILES): CCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: MVBSOBMQLAJJRB-CSKARUKUSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.35, ALogP 3.62, HBA 4, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): O=C(CN1CC[C@H](NS(=O)(=O)c2ccccc2)C1)NC1CCc2cc(F)ccc2C1Cc1cccnc1
InChIKey: LGIFDRMRYOXUCN-IVINKASTSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]-PYY binding to recombinant NPY Y5 receptor on HEK293 cell membranes.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.65, ALogP 3.03, HBA 5, HBD 2, PSA 91.4, QED 0.47
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: MHTJOJPMLHRUGZ-RXNGFJNCSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1049.19
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CCc1ccccc1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: ZMYKEJVSNXGOBR-BYSLJWIRSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 1005.14
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](Cc1cc(I)c(O)c(I)c1)NC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: NFVXZGLFAMYBLB-QMOADERGSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 1258.9
Compound (SMILES): COc1cc2c(cc1CO)CC[C@H]1[C@](C)(CO)CCC[C@]21C
InChIKey: AXPUHVPSXZMXCG-GBESFXJTSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Effective concentration against DNA polymerase alpha
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 304.43, ALogP 3.19, HBA 3, HBD 2, PSA 49.69, QED 0.9
Compound (SMILES): CSc1nccc(-c2c(-c3ccccc3)nc3nc(N)ccn23)n1
InChIKey: WYGVFMIQQCLMNX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha kinase
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 334.41, ALogP 3.16, HBA 7, HBD 1, PSA 81.99, QED 0.46
Compound (SMILES): C[C@@]1(CO)[C@H](O)CC[C@]2(C)c3cc(O)c(CO)cc3CC[C@@H]12
InChIKey: OVWWJPDVMIKQJH-TVFCKZIOSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Effective concentration against DNA polymerase alpha
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 306.4, ALogP 1.86, HBA 4, HBD 4, PSA 80.92, QED 0.67
Compound (SMILES): Oc1ccc(CCNCCCCCCc2ccccc2)cc1
InChIKey: GWYOLALPGDHNBU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 297.44, ALogP 4.33, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): CCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: NIFGUIVWSCIQGV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 534.68, ALogP 8.23, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): CC(C)N1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: UAKHJBZICLWRCE-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Oc1ccccc1
InChIKey: WHNYLEOFQIQPSS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 555.79, ALogP 9.48, HBA 4, HBD 1, PSA 58.22, QED 0.11
Compound (SMILES): CS(=O)(=O)n1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21
InChIKey: XPYOMEVUZBGHLA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 373.43, ALogP 2.47, HBA 5, HBD 1, PSA 80.64, QED 0.75
Compound (SMILES): CCCCCCCC/C=C\CCCCCCC/C=C1\C[C@@](CO)(COC(C)=O)OC1=O
InChIKey: HRDMQXHVDZIOGQ-VFCNWNNDSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of phorbol 12,13-dibutyrate (PDBU) from Protein kinase C alpha
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 436.63, ALogP 6.19, HBA 5, HBD 1, PSA 72.83, QED 0.12
Compound (SMILES): O=[N+]([O-])c1cc(Br)c(O)c(/C=C/c2ccc3cccc(O)c3n2)c1
InChIKey: DFTMWPWKQMWEBO-FNORWQNLSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Dissociation constant for p56 Lck tyrosine kinase SH2 domain binding to C-terminal ITAM2 phosphopeptide
Measurement: Kd = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 387.19, ALogP 4.49, HBA 5, HBD 2, PSA 96.49, QED 0.51
Compound (SMILES): COC[C@H](C)Nc1cc(-c2c(-c3ccccc3)nc3nc(N)ccn23)ccn1
InChIKey: XXAWRUNZQCOIKO-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Inhibition of murine p38 alpha kinase
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 374.45, ALogP 3.49, HBA 7, HBD 2, PSA 90.36, QED 0.54
Compound (SMILES): N=C1S/C(=C/c2ccc(-c3cccc(C(=O)O)c3)o2)C(=O)N1c1ccc(F)cc1
InChIKey: FPVUDTKUKQIBKB-ZCXLDBAHSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Dissociation constant for p56 Lck tyrosine kinase SH2 domain binding to C-terminal ITAM2 phosphopeptide
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 408.41, ALogP 4.84, HBA 5, HBD 2, PSA 94.6, QED 0.6
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OCC(=O)O)c(C(=O)O)c2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: KXQNRHHJZUCNQZ-NSOVKSMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in plasmon resonance binding assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 761.78, ALogP 1.04, HBA 9, HBD 8, PSA 280.62, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OCC(=O)O)c(OCC(=O)O)c1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: HVGSJASWJDDARC-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in plasmon resonance binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 761.83, ALogP 1.74, HBA 9, HBD 7, PSA 252.55, QED 0.08
Compound (SMILES): Oc1ccc(CCNCCCCc2ccccc2)cc1
InChIKey: FNRAWMBUHCSCSX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 269.39, ALogP 3.55, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): Oc1ccc(CCCNCCCCCc2ccccc2)cc1
InChIKey: HCVJFVZXTLAHRT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing 1A/2A NMDA receptor subtype
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 297.44, ALogP 4.33, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): CCCC(NC(=O)C1CCCN1C(=O)[C@@H](NC(=O)OC(C)C)C(C)C)C(=O)C(=O)N[C@@H](C)c1ccccc1
InChIKey: LYIIDLVZEINSJV-OZRWQMGGSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against human rhinovirus-14 (HRV-14) 3C protease using enzyme assay
Measurement: Ki = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 530.67, ALogP 2.87, HBA 6, HBD 3, PSA 133.91, QED 0.36
Compound (SMILES): Cc1n[nH]c(Nc2cccc(C(F)(F)F)c2)c1C#N
InChIKey: WTZYGASXYJUFBQ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: In vitro inhibitory activity against human dihydroorotate dehydrogenase (DHODH)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 266.23, ALogP 3.35, HBA 3, HBD 2, PSA 64.5, QED 0.88
Compound (SMILES): COCCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: XBMVFVILTOKBLZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 305.42, ALogP 3.03, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): O=C(O)CN1CC(=O)N2[C@H](CC34CC5CC(CC(C5)C3)C4)C(=O)N(Cc3ccccc3)c3ccccc3C(=O)C[C@H]2C1=O
InChIKey: WCCQERBAINDAJY-OPKNSXMXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 583.69, ALogP 3.91, HBA 5, HBD 1, PSA 115.3, QED 0.55
Compound (SMILES): CCC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2Cl)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)O
InChIKey: YBCOLDZJIQRIAS-DPLXQVNQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 634.17, ALogP 5.24, HBA 5, HBD 2, PSA 124.09, QED 0.41
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cccc(C)c2)cc1
InChIKey: BUKJGKBIYJOSDH-AHWVRZQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 513.62, ALogP 3.26, HBA 7, HBD 5, PSA 136.99, QED 0.26
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cc(Cl)cc(Cl)c2)cc1
InChIKey: FONNZOZMHZFHAD-ZCYQVOJMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 568.48, ALogP 4.26, HBA 7, HBD 5, PSA 136.99, QED 0.23
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(C(N)=O)c1-3
InChIKey: DUINJXQXGUDXQC-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 278.36, ALogP 2.54, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): O=C(O)CCCCCCCCn1cc(-c2ccccc2)c(-c2ccccc2)n1
InChIKey: VEFMIVGPQNCNLD-UHFFFAOYSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: IC50 value was evaluated by measuring the displacement of [3H]iloprost from Prostaglandin I2 receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 376.5, ALogP 6.03, HBA 3, HBD 1, PSA 55.12, QED 0.42
Compound (SMILES): COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1OCc1ccccc1
InChIKey: SYIHNGNHJAJYQL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 368.44, ALogP 2.13, HBA 7, HBD 2, PSA 104.45, QED 0.78
Compound (SMILES): COCCOc1cccc(CC2CN=C(N)N=C2N)c1
InChIKey: HQJJMAGMUHCNRA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 276.34, ALogP 0.56, HBA 6, HBD 2, PSA 95.22, QED 0.74
Compound (SMILES): COc1cc(CC2CN=C(N)N=C2N)ccc1Cc1ccccc1
InChIKey: UADKZSUOVAPICX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 29.51 nM (pChEMBL 7.53000020980835)
Descriptors: MW 322.41, ALogP 2.13, HBA 5, HBD 2, PSA 85.99, QED 0.88
Compound (SMILES): COCCCCCCCOc1c(OC)cc(CC2CN=C(N)N=C2N)cc1OC
InChIKey: FBLCVHLUKKJQGL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 406.53, ALogP 2.52, HBA 8, HBD 2, PSA 113.68, QED 0.49
Compound (SMILES): O=C(Nc1ccc2c(c1)c1ccccc1n2C1CCOC1)N1CCOCC1
InChIKey: ABHPYCROGZZOEB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 365.43, ALogP 3.62, HBA 4, HBD 1, PSA 55.73, QED 0.75
Compound (SMILES): CC(C)(C)Cn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21
InChIKey: MWXNDJFIIHASJJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 365.48, ALogP 4.7, HBA 3, HBD 1, PSA 46.5, QED 0.72
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)c1ccccc1
InChIKey: BQWOVNMVDFFVBS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 539.79, ALogP 9.12, HBA 3, HBD 1, PSA 48.99, QED 0.11
Compound (SMILES): COC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2Cl)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)O
InChIKey: UKZMUSIXKLMSGM-KENUPQJASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 636.15, ALogP 5.07, HBA 6, HBD 2, PSA 133.32, QED 0.43
Compound (SMILES): CO[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: FOOIUOKCYUZPDW-YCLCTBJKSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 558.72, ALogP 6.07, HBA 4, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): O=C(CCc1ccncc1)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: GQNUYOCQSJEZFY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.39, ALogP 3.88, HBA 3, HBD 1, PSA 59.06, QED 0.7
Compound (SMILES): CCOC(=O)C(=O)C1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: LBLKMOXIRVMBGA-GGYWPGCISA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 414.5, ALogP 2.12, HBA 5, HBD 0, PSA 83.99, QED 0.48
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@@H](C2)N(Cc1ccccc1)CC3
InChIKey: PBBOPFQFJAEPAI-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 341.45, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): COc1ccccc1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: LEQQCMUWPDWHHF-OAQYLSRUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 341.45, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C(N)C(=O)O
InChIKey: CRBJBPIXNBGVGF-GMRULEOSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of Serotonin transporter in cerebral cortical synaptic membrane of rats using [3H]paroxetine
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 290.36, ALogP 1.22, HBA 3, HBD 2, PSA 83.63, QED 0.82
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(C#N)c1-3
InChIKey: IOWHLLZHQXIVJB-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 41.1 nM (pChEMBL 7.389999866485596)
Descriptors: MW 260.34, ALogP 3.31, HBA 2, HBD 0, PSA 27.03, QED 0.73
Compound (SMILES): Cc1cccc2c3cc(NC(=O)N4CCOCC4)ccc3n(C(C)C)c12
InChIKey: GYHIXYWTIRXOOU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.45, ALogP 4.55, HBA 3, HBD 1, PSA 46.5, QED 0.74
Compound (SMILES): CCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: DWODCBQTCVFXPQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 3560 nM (pChEMBL 5.449999809265137)
Descriptors: MW 226.32, ALogP 3.25, HBA 1, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): CC/C=C/N1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: IGDYPUKNLMTHLR-XCVCLJGOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 252.36, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
InChIKey: HOGVTUZUJGHKPL-HTVVRFAVSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 2521 nM (pChEMBL 5.599999904632568)
Descriptors: MW 320.31, ALogP -1.89, HBA 10, HBD 4, PSA 142.25, QED 0.5
Compound (SMILES): CCCCCCCN(Cc1ccccc1CSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc(F)cc1F
InChIKey: WAPVBYNBZLMKNH-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 624.8, ALogP 10.32, HBA 3, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): CCCCCCCN(Cc1cccc(CSc2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)c1)C(=O)Nc1ccc(F)cc1F
InChIKey: KPJUSGHCRPCLEN-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 624.8, ALogP 10.32, HBA 3, HBD 2, PSA 61.02, QED 0.1
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccc([N+](=O)[O-])cc1
InChIKey: LOUMMZSTIWRGJY-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 599.8, ALogP 9.42, HBA 5, HBD 2, PSA 104.16, QED 0.05
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: CSQPJRLYLSZMJR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 638.97, ALogP 11.76, HBA 3, HBD 2, PSA 61.02, QED 0.08
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccccc12
InChIKey: PEYNLAQGUNUQLY-OUKQBFOZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 220.26, ALogP 2.2, HBA 3, HBD 3, PSA 86.76, QED 0.51
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21
InChIKey: LHOFTARJKUMVFG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 323.4, ALogP 3.68, HBA 3, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): Cn1c2ccccc2c2cc(NC(=O)CCc3ccncc3)ccc21
InChIKey: JPDVZFGZORGXAL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 329.4, ALogP 4.3, HBA 3, HBD 1, PSA 46.92, QED 0.61
Compound (SMILES): O=C1CCC(c2c(-c3ccc(F)cc3Cl)nc3ccccn23)=NN1c1c(Cl)cccc1Cl
InChIKey: HEYLBNKMXMMHAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 487.75, ALogP 6.63, HBA 4, HBD 0, PSA 49.97, QED 0.33
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: UWTHZWYOVGNKQD-SMCANUKXSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 591.69, ALogP 4.74, HBA 8, HBD 5, PSA 146.22, QED 0.15
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cccc(Br)c2)cc1
InChIKey: WJPBDBZUIQSPFO-ZCYQVOJMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 578.49, ALogP 3.71, HBA 7, HBD 5, PSA 136.99, QED 0.23
Compound (SMILES): O=C(c1nccs1)C1CCCN1C(=O)C1CCCN1C(=O)OCc1ccccc1
InChIKey: PIMMKKVPOYBVFL-UHFFFAOYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 413.5, ALogP 3.12, HBA 6, HBD 0, PSA 79.81, QED 0.7
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)NC1CCCCC1
InChIKey: PXLGTUKUUVKHDB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 560.85, ALogP 9.32, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=N)Nc1ccccc1
InChIKey: RZXKSGGKCGNWEZ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 553.82, ALogP 9.33, HBA 3, HBD 3, PSA 67.8, QED 0.06
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)C(=O)Nc1ccccc1
InChIKey: HWIYGZLOTZTQMB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 554.8, ALogP 9.51, HBA 3, HBD 2, PSA 61.02, QED 0.11
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)/C(S)=N\c1c(F)cc(F)cc1F
InChIKey: SZUZOAYICCBWHV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 624.84, ALogP 10.31, HBA 3, HBD 2, PSA 44.28, QED 0.04
Compound (SMILES): CCc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: KCQGEEQDLXFPPZ-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro displacement of [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 263.38, ALogP 4, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(c1cscn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: KPPQFKCMNAJDHF-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 425.55, ALogP 3.33, HBA 5, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)C[C@@H]1c1ccccc1O
InChIKey: KODODMNPRKPEJH-GHNNSANDSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonistic activity against TP-receptor by inhibition of U 46619-induced contraction of isolated guinea pig trachea
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 449.96, ALogP 4.26, HBA 4, HBD 2, PSA 94.91, QED 0.59
Compound (SMILES): CC(C)n1c2ccc(F)cc2c2cc(NC(=O)N3CCOCC3)ccc21
InChIKey: NYSQQEAGMVLKLA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to the human Neuropeptide Y receptor Y5 (NPY5)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.41, ALogP 4.38, HBA 3, HBD 1, PSA 46.5, QED 0.74
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2cccc(F)c2)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)O
InChIKey: PEBCJJPZQPZXIW-DEVPKTDCSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 603.69, ALogP 4.34, HBA 5, HBD 2, PSA 124.09, QED 0.49
Compound (SMILES): CCOP(=O)(Cc1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1)OCC
InChIKey: CDJVEGFGUHCFGR-JDXGNMNLSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 649.7, ALogP 4.72, HBA 10, HBD 5, PSA 172.52, QED 0.11
Compound (SMILES): CCCNC(=O)c1ccc(NC(=O)[C@@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1
InChIKey: JGCVLBQWIPMLIG-WNJJXGMVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 584.69, ALogP 3.09, HBA 8, HBD 6, PSA 166.09, QED 0.17
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1Cc1ccccc1
InChIKey: XNEILRWYILYORS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 306.38, ALogP 4.57, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Clc1ccc(OCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1Cl
InChIKey: NLHVOHXLTQXDSJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 387.31, ALogP 5.62, HBA 2, HBD 1, PSA 28.26, QED 0.63
Compound (SMILES): Clc1ccc(OCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: YZLWLOOEGMGHIW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 352.87, ALogP 4.96, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): Cc1cc(C)c2c(c1)C(=O)C(=O)N2
InChIKey: HFZSCCJTJGWTDZ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 175.19, ALogP 1.44, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): O=C1CCC(c2c(-c3cccc(Cl)c3Cl)nc3ccccn23)=NN1c1c(Cl)cccc1Cl
InChIKey: SZRRZYSHMZWNLJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Mus musculus
UniProt: P47811
Assay: Tested in vitro for filter plate binding versus gamma-[33P]ATP in active recombinant murine FLAG-P38 alpha fusion protein (GST-Activating transcription factor-2).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 504.2, ALogP 7.15, HBA 4, HBD 0, PSA 49.97, QED 0.3
Compound (SMILES): COCCc1c(OC)cc(CC2CN=C(N)N=C2N)cc1OC
InChIKey: ZUPNRVCYBHVECG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 320.39, ALogP 0.74, HBA 7, HBD 2, PSA 104.45, QED 0.77
Compound (SMILES): CO[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: MDNBGABATBOAOY-YCLCTBJKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human Matrix metalloprotease-1 (MMP-1)
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 573.73, ALogP 5.49, HBA 5, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
InChIKey: JJHRUUKMPWUYIB-HVOSOHGQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-3 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 557.74, ALogP 5.9, HBA 4, HBD 4, PSA 107.53, QED 0.16
Compound (SMILES): COCCOc1ccc(CC2CN=C(N)N=C2N)cc1OC
InChIKey: DWSNVSKRUMWIJX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 306.37, ALogP 0.56, HBA 7, HBD 2, PSA 104.45, QED 0.72
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1Cc1ccccc1I
InChIKey: CNZSXTHEHFCADJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 3044 nM (pChEMBL 5.519999980926514)
Descriptors: MW 432.28, ALogP 5.17, HBA 1, HBD 1, PSA 19.03, QED 0.55
Compound (SMILES): O=C(c1cncs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: AVZYBGUUMIGDKC-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against prolyl endopeptidase (PEP)
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 425.55, ALogP 3.33, HBA 5, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): CN1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: YOIQHSYPJYUDKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1D receptor expressed in CHO cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 310.41, ALogP 1.54, HBA 5, HBD 1, PSA 52.98, QED 0.79
Compound (SMILES): N.O=P(O)(O)C(F)(F)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1
InChIKey: PHJLYJHFQGNQLU-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Compound was evaluated for 50% inhibition of CD45 protein-tyrosine phosphatase using uM)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.15, ALogP 3.29, HBA 2, HBD 4, PSA 115.06, QED 0.47
Compound (SMILES): c1ccc(-n2c3c(c4ccccc42)C2CCC(C3)N2)cc1
InChIKey: MIZKDYBHLUZOTA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 1895 nM (pChEMBL 5.71999979019165)
Descriptors: MW 274.37, ALogP 3.98, HBA 2, HBD 1, PSA 16.96, QED 0.71
Compound (SMILES): CN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: WYQXXIUOFPTASR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 212.3, ALogP 2.86, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(C)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)O
InChIKey: KUMRUDBKGRLOLH-KDACYPIMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 509.6, ALogP 2.63, HBA 5, HBD 2, PSA 124.09, QED 0.63
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc3sc(C)nc3c2)cc1
InChIKey: IUECFYADEPVREP-IGKIAQTJSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 570.69, ALogP 3.87, HBA 9, HBD 5, PSA 149.88, QED 0.18
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc(O)cc2)cc1
InChIKey: LYIHONGEYSWGDC-ZCYQVOJMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 515.59, ALogP 2.66, HBA 8, HBD 6, PSA 157.22, QED 0.18
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc(F)cc12
InChIKey: RSUWLJIANWBTGS-BUHFOSPRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against the Trypanosoma cruzi cysteine protease cruzain
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 238.25, ALogP 2.34, HBA 3, HBD 3, PSA 86.76, QED 0.53
Compound (SMILES): c1ccc(OCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: KEWSAZZCCKCVHI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 318.42, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c(O)c(/N=N/C(=N)S)c2c1
InChIKey: QSUCWNNIVUZPCI-BUHFOSPRSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against Cruzain;range is 20-50
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 234.28, ALogP 3.13, HBA 3, HBD 4, PSA 84.59, QED 0.26
Compound (SMILES): COc1cc(CC2CN=C(N)N=C2N)cc(OC)c1Br
InChIKey: VZTOIQAKDNEXFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 341.21, ALogP 1.31, HBA 6, HBD 2, PSA 95.22, QED 0.86
Compound (SMILES): COc1ccc(CC2CN=C(N)N=C2N)cc1OCc1ccccc1
InChIKey: SCYCHUCWKNMIIH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 338.41, ALogP 2.12, HBA 6, HBD 2, PSA 95.22, QED 0.84
Compound (SMILES): COc1ccc([C@](C)(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2cccc(O)c2)cc1
InChIKey: FCHYVYSFRFRLIW-ZCYQVOJMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 515.59, ALogP 2.65, HBA 8, HBD 6, PSA 157.22, QED 0.23
Compound (SMILES): c1ccc(C(CCN2C3CCC2c2c([nH]c4ccccc24)C3)c2ccccc2)cc1
InChIKey: ACYKYSGVGZMUIN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 1483 nM (pChEMBL 5.829999923706055)
Descriptors: MW 392.55, ALogP 6.45, HBA 1, HBD 1, PSA 19.03, QED 0.41
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2C1CCCC(O)C1O
InChIKey: UMBMDDFTYGIXPG-ZGJUNIKESA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor in rat brain membranes using [3H]CHA as radioligand
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 367.45, ALogP 2.32, HBA 7, HBD 3, PSA 96.09, QED 0.64
Compound (SMILES): c1ccc(CCCCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1
InChIKey: FIRXDZAUSDKQNJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H]DTG as the radioligand
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.6, ALogP 6.77, HBA 2, HBD 0, PSA 8.17, QED 0.3
Compound (SMILES): C[C@@]1(CO)[C@H](O)CC[C@]2(C)c3cc(O)ccc3CC[C@@H]12
InChIKey: MKVVTIURJHUNFY-VQHPVUNQSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Effective concentration against DNA polymerase alpha
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 276.38, ALogP 2.37, HBA 3, HBD 3, PSA 60.69, QED 0.74
Compound (SMILES): NC1=NCC(Cc2cccc(C(F)(F)F)c2)C(N)=N1
InChIKey: QYZVKLOHMLZHNF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 270.26, ALogP 1.55, HBA 4, HBD 2, PSA 76.76, QED 0.85
Compound (SMILES): CCCCOc1ccc(CC2CN=C(N)N=C2N)cc1
InChIKey: IARRDWDIBSAXSX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Negative logarithm of inhibition constant (-log Ki) against Dihydrofolate reductase in Escherichia coli
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 274.37, ALogP 1.71, HBA 5, HBD 2, PSA 85.99, QED 0.77
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IWXDXQSRKMEUGG-AGDWLBJDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 determined by displacing [3H]DAMGO from rat brain membrane binding sites
Measurement: Ki = 76.2 nM (pChEMBL 7.119999885559082)
Descriptors: MW 661.85, ALogP 3.51, HBA 6, HBD 5, PSA 136.79, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MZZBNDGZTPEYGP-QHMGJUIVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 determined by displacing [3H]DAMGO from rat brain membrane binding sites
Measurement: Ki = 0.943 nM (pChEMBL 9.029999732971191)
Descriptors: MW 647.82, ALogP 3.25, HBA 6, HBD 5, PSA 150.78, QED 0.15
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2F)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)O
InChIKey: PSXOEVBORKWADE-FKVSENEQSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 603.69, ALogP 4.34, HBA 5, HBD 2, PSA 124.09, QED 0.49
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2F)c2ccccc2C(=O)C[C@H]1C(=O)NCC(=O)NS(C)(=O)=O
InChIKey: ALOLWRPDHLBHRP-SJOJHCRDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 680.8, ALogP 3.33, HBA 7, HBD 2, PSA 150.03, QED 0.43
Compound (SMILES): CC(=O)N1[C@H](CC23CC4CC(CC(C4)C2)C3)C(=O)N(Cc2ccccc2F)c2ccccc2C(=O)C[C@H]1C(=O)CCC(=O)O
InChIKey: ZDDLRVXQQBULSB-SJOJHCRDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Displacement of binding of [125I]CCK-8S to Cholecystokinin type B receptor in mouse cerebral cortex homogenates
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 602.7, ALogP 5.57, HBA 5, HBD 1, PSA 112.06, QED 0.42
Compound (SMILES): Cc1cc2c(cc1C)NC(=O)CC(c1ccc(-n3c(C)nc4cnccc43)cc1)=N2
InChIKey: NSFDNEPKNVQQLT-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Antagonistic activity was tested against Platelet-Activating Factor-induced aggregation of rabbit washed platelets.
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 395.47, ALogP 4.81, HBA 5, HBD 1, PSA 72.17, QED 0.53