lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CNN[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: UVCOYPFFIHGYIC-AKQLPAHTSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin type B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 842.01, ALogP 3.88, HBA 9, HBD 9, PSA 249.11, QED 0.04
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CNN[C@@H](Cc1ccccc1)C(N)=O)CC(=O)O
InChIKey: VAVXYOCOCLXXHU-NHXLNYOLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin type B receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 827.98, ALogP 3.54, HBA 9, HBD 10, PSA 257.9, QED 0.04
Compound (SMILES): O=C(OCCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: WEZNDVHCINCVNY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 393.44, ALogP 4.21, HBA 6, HBD 4, PSA 99.02, QED 0.26
Compound (SMILES): O=C(OCCc1ccccc1)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: GZDFLALHYSHFBG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.41, ALogP 3.82, HBA 6, HBD 4, PSA 99.02, QED 0.37
Compound (SMILES): CC(C)(C)OC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: GLOGMQSCKGKDIQ-YEVDMLRISA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 432.45, ALogP 1.3, HBA 7, HBD 1, PSA 130.94, QED 0.43
Compound (SMILES): Fc1ccc2[nH]cc(/C=C/c3cccnc3)c2c1
InChIKey: WPABSLYILGSEFI-ONEGZZNKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 238.26, ALogP 3.87, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): C=C/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: UBVJVKXQWUPYSU-LKQIEETGSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 358.38, ALogP 1.14, HBA 5, HBD 1, PSA 104.64, QED 0.49
Compound (SMILES): CCCCNc1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIKey: YSRDKCMEEQUANM-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 350.51, ALogP 5.48, HBA 4, HBD 1, PSA 42.74, QED 0.62
Compound (SMILES): CCC(CO)Nc1nc(C)nc2c1c(C)c(C)n2-c1c(C)cc(C)cc1C
InChIKey: ZLBWRKDGEWTLOL-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 = 27.3 nM (pChEMBL 7.559999942779541)
Descriptors: MW 366.51, ALogP 4.45, HBA 5, HBD 2, PSA 62.97, QED 0.7
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1S(C)(=O)=O
InChIKey: GZFHNUYGWOIQAQ-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 = 1026 nM (pChEMBL 5.989999771118164)
Descriptors: MW 462.58, ALogP 2.15, HBA 10, HBD 0, PSA 112.33, QED 0.45
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=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)NCC(c1ccccc1)c1ccccc1
InChIKey: JXUCEJOYJLAWHG-JFQMQCJMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro binding affinity against Cholecystokinin type B receptor of rat pancreatic acini
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 1125.31
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=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)NCCc1ccccc1
InChIKey: DSQQKIGZFLQMRG-DNOUOQLUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro binding affinity against Cholecystokinin type B receptor of rat pancreatic acini
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1049.21
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(I)c(Cl)c1)N2
InChIKey: IPBBJWDRJMAEIL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter
Measurement: IC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 403.69, ALogP 4.15, HBA 2, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): CCC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: PADSIHHXUKSOJG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 383.27, ALogP 3.84, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(=O)C1C(c2cccc(I)c2)CC2CCC1N2C
InChIKey: LKDMYFPSIVGVTK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter
Measurement: IC50 = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 383.27, ALogP 3.84, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): C=C(CCC(CC#N)OCC)[C@H]1CC[C@]2(C)[C@@H](C(C)CCCC(C)C)CC[C@H]2[C@@H]1CC(=O)O
InChIKey: HMATYMVCHXWQLT-NOGLHYDWSA-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 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 459.72, ALogP 7.64, HBA 3, HBD 1, PSA 70.32, QED 0.27
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: QHRGGQGWTLBWEM-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 430.39, ALogP 5.64, HBA 5, HBD 0, PSA 46.84, QED 0.49
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1SC
InChIKey: DOCRAWHSGUKXNK-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 429.59, ALogP 4.07, HBA 8, HBD 0, PSA 65.3, QED 0.45
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1nc(C)n2-c1ccc(C(C)C)cc1Br
InChIKey: HBPNUOLAWVLTMP-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 476.42, ALogP 4.42, HBA 7, HBD 0, PSA 65.3, QED 0.46
Compound (SMILES): CCCCC(CC)Nc1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: HSKXPCSIBAPTEP-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 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 444.42, ALogP 6.39, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): CCCC(CC)Nc1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: NETDPOYYGYQJTL-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 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 430.39, ALogP 6, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccccc1Cl
InChIKey: ZMHSCFKSSIBPJZ-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 247.69, ALogP 3.38, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): O=C(COc1ccccc1)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: NPKWPVABGVXDJL-HVHKRRFMSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 470.46, ALogP 1.02, HBA 8, HBD 1, PSA 140.17, QED 0.36
Compound (SMILES): C(=C/c1c[nH]c2ccccc12)\c1ccncc1
InChIKey: GWFLOYNQTNXGOJ-AATRIKPKSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Mus musculus
UniProt: P48776
Assay: Inhibition of mouse TDO expressed in mouse P815B cells assessed as inhibition of tryptophan catabolism by measuring kynurenine production after 8 hrs by HPLC analysis
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 220.28, ALogP 3.73, HBA 1, HBD 1, PSA 28.68, QED 0.7
Compound (SMILES): COC(=O)/C(Cl)=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: VQXPONQVEDYNSI-RIRREUGNSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.82, ALogP 0.7, HBA 7, HBD 1, PSA 130.94, QED 0.42
Compound (SMILES): COC(=O)/C=C/C1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S(=O)(=O)C1.[Na+]
InChIKey: HVNWTMBXOVRMNI-PSFKVMHNSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 390.37, ALogP 0.13, HBA 7, HBD 1, PSA 130.94, QED 0.44
Compound (SMILES): Cc1cc(SC2=C(O)OC(C)(CCc3ccc(O)cc3)CC2=O)c(C(C)(C)C)cc1OS(=O)(=O)Cn1ccnc1
InChIKey: VJKGLRDLUQSADW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 586.73, ALogP 5.76, HBA 10, HBD 2, PSA 127.95, QED 0.3
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1cccs1
InChIKey: XHZHMNLFNUGHTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 615.84, ALogP 7.7, HBA 8, HBD 3, PSA 112.93, QED 0.23
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: XKJVOEDGSIPUBW-XSEVWOGGSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 688.78, ALogP 4.21, HBA 8, HBD 0, PSA 125.7, QED 0.05
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCO/N=C/c1cc[n+](CCCC[n+]2ccc(/C=N/OCCCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: SGHIGVZUBQHYJD-HYRXFXQBSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 674.76, ALogP 3.82, HBA 8, HBD 0, PSA 125.7, QED 0.06
Compound (SMILES): O=C1c2ccccc2C(=O)N1CO/N=C/c1cc[n+](CCCCCC[n+]2ccc(/C=N/OCN3C(=O)c4ccccc4C3=O)cc2)cc1.[Br-].[Br-]
InChIKey: BIPARZNSKJNMHH-IAMMTMLTSA-L
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Sus scrofa
UniProt: P06199
Assay: Allosteric potency against the dissociation of radioligand [3H]N-methylscopolamine from the porcine cardiac Muscarinic acetylcholine receptor M2
Measurement: EC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 646.7, ALogP 3.73, HBA 8, HBD 0, PSA 125.7, QED 0.06
Compound (SMILES): COc1ccc(CC(CO)n2cc(-c3ccccc3)c3c(N)ncnc32)cc1
InChIKey: CTAZKUKBHBXUFJ-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 374.44, ALogP 3.47, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C(CO)Cc1ccccc1
InChIKey: XIBZQFWTFLOHJD-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 344.42, ALogP 3.46, HBA 5, HBD 2, PSA 76.96, QED 0.58
Compound (SMILES): Cc1ccc(C2CC3CCC(C2C(=O)CC/C=C/I)N3C)cc1
InChIKey: WPOWYXAYIRKXTG-UUILKARUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 423.34, ALogP 4.86, HBA 2, HBD 0, PSA 20.31, QED 0.63
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=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)NCCc1ccccc1
InChIKey: DSQQKIGZFLQMRG-FDXDWZSASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro binding affinity against Cholecystokinin type B receptor of rat pancreatic acini
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 1049.21
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=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)NC(Cc1ccccc1)Cc1ccccc1
InChIKey: YTBOSCPDDVWIOE-SAVBYNOOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: In vitro binding affinity against Cholecystokinin type B receptor of rat pancreatic acini
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 1139.34
Compound (SMILES): CCC(=O)C1C(c2ccc(-c3cccn3C)cc2)CC2CCC1N2C/C=C\I
InChIKey: ZOWRKNBGNIPNFB-ACAGNQJTSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 488.41, ALogP 5.56, HBA 3, HBD 0, PSA 25.24, QED 0.5
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(I)c(F)c1)N2
InChIKey: IAAQYRJDAWOSJH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter
Measurement: IC50 = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 387.24, ALogP 3.63, HBA 2, HBD 1, PSA 29.1, QED 0.8
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1S(C)(=O)=O
InChIKey: NXIOTGVOKSTWDI-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 = 476 nM (pChEMBL 6.320000171661377)
Descriptors: MW 461.59, ALogP 2.75, HBA 9, HBD 0, PSA 99.44, QED 0.45
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1S(C)(=O)=O
InChIKey: DJHVJHLSOXAPQG-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 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 429.59, ALogP 4.28, HBA 7, HBD 0, PSA 80.98, QED 0.53
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c1nc(C)n2-c1ccc(C(C)C)cc1Br
InChIKey: SVHOVDAJIXTJRP-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 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 475.43, ALogP 5.02, HBA 6, HBD 0, PSA 52.41, QED 0.44
Compound (SMILES): CCCC(CCC)Nc1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: BWGKOKDHIBWUQW-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 444.42, ALogP 6.39, HBA 5, HBD 1, PSA 55.63, QED 0.44
Compound (SMILES): C[C@H]1C2Cc3ccc(Nc4ccc(C(C)(C)C)cc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: BBYJALUXOFWWNF-AFYHLXEZSA-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 402.63, ALogP 6.66, HBA 2, HBD 1, PSA 15.27, QED 0.61
Compound (SMILES): COc1ccccc1Nc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: MRUCLZDFQFDDHX-DQNHKJGCSA-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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 376.54, ALogP 5.37, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): COc1cccc(Nc2ccc3c(c2)[C@@]2(C)CCN(CC4CC4)C(C3)[C@@H]2C)c1
InChIKey: FNGNAZDYQMZFAQ-BKYMLMSRSA-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 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 376.54, ALogP 5.37, HBA 3, HBD 1, PSA 24.5, QED 0.76
Compound (SMILES): Cc1ccc(NC(=O)N[C@@H]2N=C(C3CCCCC3)c3ccccc3N(C)C2=O)cc1N(C)c1nn[nH]n1
InChIKey: BIOMOYOMCAMNGH-QHCPKHFHSA-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 501.6, ALogP 3.77, HBA 7, HBD 3, PSA 131.5, QED 0.49
Compound (SMILES): CCOP(=O)(Cc1cc(NCc2cc(O)ccc2O)ccc1O)OCC
InChIKey: ZLXUGUASYCUVJQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 381.37, ALogP 4.18, HBA 7, HBD 4, PSA 108.25, QED 0.38
Compound (SMILES): O=C(Cc1cc(NCc2cc(O)ccc2O)ccc1O)NOCc1ccccc1
InChIKey: NYVYOBPBOHULAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 394.43, ALogP 3.21, HBA 6, HBD 5, PSA 111.05, QED 0.3
Compound (SMILES): COC(=O)Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: KCOJVPJOPQVATP-RQZCQDPDSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 301.3, ALogP 2.27, HBA 6, HBD 3, PSA 99.35, QED 0.46
Compound (SMILES): N=C(N)NC(=N)NCCc1ccccc1
InChIKey: ICFJFFQQTFMIBG-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 205.26, ALogP 0.24, HBA 2, HBD 5, PSA 97.78, QED 0.36
Compound (SMILES): COc1ccc2c(CN(C)C)cc(=O)oc2c1
InChIKey: LXMHUJTYIQLCAN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of MAMC O-dealkylation mediated by human Cytochrome P450 2D6 expressed in human lymphoblastoid cell line
Measurement: IC50 = 74200 nM (pChEMBL 4.130000114440918)
Descriptors: MW 233.27, ALogP 1.86, HBA 4, HBD 0, PSA 42.68, QED 0.76
Compound (SMILES): O=C(NO)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: CVLIKWREJQZPKH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 290.28, ALogP 1.53, HBA 6, HBD 6, PSA 122.05, QED 0.29
Compound (SMILES): O=P(O)(O)Cc1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: VMTDRVHYULWNHX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 325.26, ALogP 2.09, HBA 5, HBD 6, PSA 130.25, QED 0.37
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1cccc(I)c1)N2
InChIKey: NPUPASYITYXDSJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 369.25, ALogP 3.49, HBA 2, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2C(CO)CCc1ccccc1
InChIKey: YWPFOIGAJAFXPL-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 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 358.44, ALogP 3.85, HBA 5, HBD 2, PSA 76.96, QED 0.55
Compound (SMILES): CCC(=O)C1C2CCC(CC1c1ccc(/C=C(\C)I)cc1)N2
InChIKey: FMZWUJWDVRSFBN-ZRDIBKRKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 409.31, ALogP 4.69, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): CCC(=O)C1C(c2ccc(I)c(F)c2)CC2CCC1N2C
InChIKey: MFXOPVPJQXKRIK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Tested for the ability to displace [125I]- RTI-55 binding in rat striatal membrane against dopamine transporter
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 401.26, ALogP 3.98, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1SC
InChIKey: BXVXOISBDGMRJO-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 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 397.59, ALogP 5.6, HBA 6, HBD 0, PSA 46.84, QED 0.46
Compound (SMILES): COCCN(CCOC)c1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: IDJCOHMWHDUQPD-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 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 462.39, ALogP 4.11, HBA 7, HBD 0, PSA 65.3, QED 0.48
Compound (SMILES): CCOC(=O)CSC(=S)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]32)C1
InChIKey: CYWCMLOYTYFTBO-RMQSDJMDSA-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 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.92, ALogP 9.07, HBA 5, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: CMZMJLNVDKOJIQ-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 431.38, ALogP 5.03, HBA 6, HBD 0, PSA 59.73, QED 0.53
Compound (SMILES): CCCCN(CCCC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: HMQFEQBESBEHNN-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 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 459.44, ALogP 5.81, HBA 6, HBD 0, PSA 59.73, QED 0.4
Compound (SMILES): CCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: CLKYYKQLWRKNEO-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 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 433.35, ALogP 3.88, HBA 7, HBD 0, PSA 68.96, QED 0.56
Compound (SMILES): CCCCN(CC)c1nc(C)nc2c1nc(-c1ccccc1)n2-c1c(Cl)cc(OC)cc1OC
InChIKey: PZERWQCMFDNEGC-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 480.01, ALogP 6.09, HBA 7, HBD 0, PSA 65.3, QED 0.29
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIKey: JNSPDICZHPJURU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 634.82, ALogP 7.51, HBA 8, HBD 3, PSA 136.72, QED 0.22
Compound (SMILES): CCCCNC(=O)Nc1ccc2nc(CCC)n(Cc3ccc(-c4ccccc4S(=O)(=O)NC(=O)OCCCC)cc3)c(=O)c2c1
InChIKey: AXWZMGIKSLDBDA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 647.8, ALogP 6.2, HBA 8, HBD 3, PSA 148.49, QED 0.14
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NCCC)cc3c2=O)cc1
InChIKey: JPQHVIZEFLGRPP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 633.77, ALogP 5.81, HBA 8, HBD 3, PSA 148.49, QED 0.16
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NC)cc3c2=O)cc1
InChIKey: PJWARXIHAWMBKF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 605.72, ALogP 5.03, HBA 8, HBD 3, PSA 148.49, QED 0.2
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(N)cc3c2=O)cc1
InChIKey: PJPPXBZCUIKPNJ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 548.67, ALogP 4.86, HBA 8, HBD 2, PSA 133.38, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@@H](n2cc(-c3ccccc3)c3c(N)ncnc32)C[C@@H]1CO
InChIKey: LIDZEPDSSZLIPH-JKSUJKDBSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 409.49, ALogP 3.22, HBA 7, HBD 2, PSA 106.5, QED 0.69
Compound (SMILES): CCOC(=O)C[C@H]1C[C@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1
InChIKey: SFUOPNLOTSTSRR-KGLIPLIRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.44, ALogP 2.24, HBA 8, HBD 3, PSA 115.29, QED 0.58
Compound (SMILES): CCOC(=O)Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: GBRVPNPUPMWSLK-VCHYOVAHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 315.33, ALogP 2.66, HBA 6, HBD 3, PSA 99.35, QED 0.45
Compound (SMILES): O=C([O-])C1=C(/C=C/c2ccccn2)CS(=O)(=O)[C@@H]2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: TUNZZXSWCGIQGJ-JERYIOBISA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 409.42, ALogP 1.51, HBA 6, HBD 1, PSA 117.53, QED 0.6
Compound (SMILES): O=C([O-])C1=C(/C=C/[N+](=O)[O-])CS(=O)(=O)C2/C(=C\c3ccccn3)C(=O)N12.[Na+]
InChIKey: ZEFMTJOVLZMJNJ-XPHUSYRCSA-M
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 377.33, ALogP 0.19, HBA 7, HBD 1, PSA 147.78, QED 0.34
Compound (SMILES): Cc1nc(N2CCCCC2)c2nnn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: HLXJGAACFKMECG-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 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 415.34, ALogP 4.4, HBA 6, HBD 0, PSA 59.73, QED 0.63
Compound (SMILES): Cc1nc(N2CCCC2)c2nnn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: RYIQWKCCVGAEII-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 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 401.31, ALogP 4.01, HBA 6, HBD 0, PSA 59.73, QED 0.66
Compound (SMILES): COCCN(CCOC)c1cc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: WFOBOXNCFPLGRG-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 462.39, ALogP 4.11, HBA 7, HBD 0, PSA 65.3, QED 0.48
Compound (SMILES): CCCCN(CC)c1cc(C)nc2c1nc(C)n2-c1ccc(C(C)C)cc1Br
InChIKey: YYQDEOIVUKPKOS-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 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 443.43, ALogP 6.55, HBA 4, HBD 0, PSA 33.95, QED 0.42
Compound (SMILES): COCCNc1nc(C)nc2c1ncn2-c1ccc(C(C)C)cc1Br
InChIKey: RRDDDWWZBHATOJ-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 404.31, ALogP 4.07, HBA 6, HBD 1, PSA 64.86, QED 0.63
Compound (SMILES): COCC(C)(C)Nc1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br
InChIKey: FFNMXFSDQHKPIN-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 433.35, ALogP 4.24, HBA 7, HBD 1, PSA 77.75, QED 0.63
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1C=CC[C@H]1O
InChIKey: AENNKGPSWPTNCT-ACNARKAVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease.
Measurement: IC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 494.63, ALogP 3.54, HBA 5, HBD 4, PSA 107.89, QED 0.38
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(O)c3)c3c(N)ncnc3n2)cc1
InChIKey: SFEMIOJXINNYSB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 357.42, ALogP 3.71, HBA 6, HBD 2, PSA 88.16, QED 0.58
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(N(C)C)cc3)nc3ncnc(N)c23)c1
InChIKey: AOAXHVABMHFBSW-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 371.44, ALogP 4.02, HBA 6, HBD 1, PSA 77.16, QED 0.58
Compound (SMILES): CCOC(=O)C[C@H]1C[C@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1
InChIKey: NSBNFOWYPJTLFF-CABCVRRESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 365.44, ALogP 2.54, HBA 7, HBD 2, PSA 95.06, QED 0.67
Compound (SMILES): CCOC(=O)C[C@H]1C[C@H](n2cc(-c3ccccc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
InChIKey: DNCXGWCKTFMSJI-MSOLQXFVSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 465.55, ALogP 4.18, HBA 8, HBD 1, PSA 112.57, QED 0.56
Compound (SMILES): O=C(Nc1ccncc1)Nc1ccc(Cl)cc1
InChIKey: AAVUKLGYVIGYKQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 247.69, ALogP 3.38, HBA 2, HBD 2, PSA 54.02, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccncc2)c1
InChIKey: CBYUOCRHQUTHHO-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 227.27, ALogP 3.03, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): O=C(Nc1ccncc1)Nc1cccc(C(F)(F)F)c1
InChIKey: HZNWQUICJFQIHM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 281.24, ALogP 3.74, HBA 2, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@@H](CNN[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)NNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: GRVYNBLOCFUHHX-NHXLNYOLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin type B receptor
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 843, ALogP 3.04, HBA 10, HBD 11, PSA 269.93, QED 0.04
Compound (SMILES): N=C(N)N1CCc2ccccc2C1
InChIKey: JWPGJSVJDAJRLW-UHFFFAOYSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of TMPRSS2 (247 to 492 residues) (unknown origin) peptidase domain expressed in Escherichia coli BL21 (DE3) incubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based microscopic analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 175.24, ALogP 0.94, HBA 1, HBD 2, PSA 53.11, QED 0.46
Compound (SMILES): CCCCc1nc2ccc(NC(=O)NC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCOC)cc1
InChIKey: CYPVJCOBKJNJHT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 649.77, ALogP 5.05, HBA 9, HBD 3, PSA 157.72, QED 0.17
Compound (SMILES): CCCCc1nc2ccc(NC(=O)N(C)C(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)OCCC(C)C)cc1
InChIKey: FRDFJOGXKADPIP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 675.85, ALogP 6.79, HBA 8, HBD 2, PSA 139.7, QED 0.16
Compound (SMILES): C=C1C(/C=C/C(=O)[O-])=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)C2S1(=O)=O.[Na+].[Na+]
InChIKey: FFSAMJAWIXRHRU-DBYOFILOSA-L
Target: Beta-lactamase class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of class C beta-lactamase derived from Enterobacter cloacae P99
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 388.36, ALogP 0.55, HBA 6, HBD 2, PSA 141.94, QED 0.56
Compound (SMILES): O=C(O)CCC(NC(=O)c1ccc(SCc2ccc3ncnc(O)c3c2)cc1)C(=O)O
InChIKey: CWVPWDCSUUAZSZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human WIL2/dihydrofolate reductase activity
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 441.47, ALogP 2.68, HBA 7, HBD 4, PSA 149.71, QED 0.37
Compound (SMILES): COCCNCCN1CCC(n2cc(-c3cccc(OC)c3)c3c(N)ncnc32)CC1
InChIKey: UFLGKZDFVFEGCP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 424.55, ALogP 2.56, HBA 8, HBD 2, PSA 90.46, QED 0.51
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCC)nc3ccc(NC(=O)NC(C)C)cc3c2=O)cc1
InChIKey: JMHJWBAIAMVOJF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Tested in vitro for binding affinity against Angiotensin II receptor, type 1 in rabbit aortic membrane
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 633.77, ALogP 5.81, HBA 8, HBD 3, PSA 148.49, QED 0.17
Compound (SMILES): CCOC(=O)C[C@H]1C[C@H](n2cc(-c3ccc(O)cc3)c3c(N)ncnc32)CN1C(=O)OC(C)(C)C
InChIKey: QQIZZZZYZWSQLD-SJORKVTESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of p60 c-Src tyrosine kinase enzyme activity in liquid-phase tyrosine phosphorylation assay at 830 ng/mL
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 481.55, ALogP 3.89, HBA 9, HBD 2, PSA 132.8, QED 0.52
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(C#N)c3)c3c(N)ncnc3n2)cc1
InChIKey: ORGNXFDWQWYIOB-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 366.43, ALogP 3.88, HBA 6, HBD 1, PSA 91.72, QED 0.59
Compound (SMILES): CN(C)C(=O)CN1CCC(n2cc(-c3cccc(O)c3)c3c(N)ncnc32)CC1
InChIKey: HUZDGCVNDDSQGA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 394.48, ALogP 2.11, HBA 7, HBD 2, PSA 100.51, QED 0.7
Compound (SMILES): Nc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccc(O)cc2)cc1)CCC3
InChIKey: WDRLKIRDOFPOEI-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli Thymidylate synthase (TS)
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 434.52, ALogP 3.64, HBA 6, HBD 3, PSA 112.31, QED 0.45
Compound (SMILES): CNc1nc2cc3c(cc2[nH]1)N(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)CCC3
InChIKey: FVAAWDJZOLPJRV-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli Thymidylate synthase (TS)
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 432.55, ALogP 4.39, HBA 5, HBD 2, PSA 78.09, QED 0.49
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CN3CCCc4cc5[nH]c(C)nc5cc43)cc2)cc1
InChIKey: IODKXSBKLLPRHC-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: Inhibition of Escherichia coli Thymidylate synthase (TS)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 447.56, ALogP 4.67, HBA 5, HBD 1, PSA 75.29, QED 0.48
Compound (SMILES): CN(C)c1ccc(-c2cc(-c3cccc(C(F)(F)F)c3)c3c(N)ncnc3n2)cc1
InChIKey: LPLWRKUKLKHHRJ-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibitory activity against cytosolic adenosine kinase by ADO phosphorylation assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 409.42, ALogP 5.03, HBA 5, HBD 1, PSA 67.93, QED 0.51
Compound (SMILES): CC(C)(C)ONC(=O)Cc1cc(/N=C/c2cc(O)ccc2O)ccc1O
InChIKey: LCVKKKFECGWBDT-RGVLZGJSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 358.39, ALogP 2.94, HBA 6, HBD 4, PSA 111.38, QED 0.37
Compound (SMILES): CC(C)(C)ONC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: GWOCJNRJJDLQLF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.38, ALogP 2.88, HBA 6, HBD 5, PSA 111.05, QED 0.42
Compound (SMILES): CC(C)CCCC(C)CCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O
InChIKey: XQXDURSMCSZFTK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 415.53, ALogP 5.42, HBA 6, HBD 4, PSA 99.02, QED 0.29
Compound (SMILES): CC(CCOC(=O)c1cc(NCc2cc(O)ccc2O)ccc1O)CC(C)(C)C
InChIKey: VIZZNTMFZJICBL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against protein tyrosine kinase activity associated with EGFR was evaluated using ER 22 cell membrane
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 401.5, ALogP 5.03, HBA 6, HBD 4, PSA 99.02, QED 0.37
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NNC[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YPRSNGQEOLOYSW-NHXLNYOLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]Bolton-Hunter-CCK-8 from guinea pig cortex Cholecystokinin type B receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 827.98, ALogP 3.54, HBA 9, HBD 10, PSA 257.9, QED 0.04
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccc(F)cc1
InChIKey: FDHGTZHQDKYHEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 627.8, ALogP 7.77, HBA 7, HBD 3, PSA 112.93, QED 0.22
Compound (SMILES): Cc1cc(SC2=C(O)OC(CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1NS(=O)(=O)c1ccccc1
InChIKey: MJYXPDQIKRBDOY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Activity of potent nonpeptidic inhibitor against protease
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 609.81, ALogP 7.64, HBA 7, HBD 3, PSA 112.93, QED 0.23