lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1c(C(F)(F)c2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: JLFYTDJGSBYOSU-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.36, ALogP 1.95, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIKey: YSFRXMSOTXOZQZ-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Compound was tested for half maximum transactivation activity of human peroxisome proliferator-activated receptor alpha
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 409.4, ALogP 4.3, HBA 3, HBD 2, PSA 75.63, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C=C(F)F)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CC[C@@H]1OC1(C)C
InChIKey: AYSPCTZPQDLGCU-WPQIHIMASA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Concentration that cause 50 percent inhibition of binding of [14C]-labeled (3S)-oxidosqualene to isolated rat liver oxidosqualene cyclase (OSC) was determined
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 474.72, ALogP 10.58, HBA 1, HBD 0, PSA 12.53, QED 0.09
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ccccc12)c1cc2cc(O)ccc2[nH]1
InChIKey: QHGCJWDHUSCQCA-SRZZPIQSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.36, ALogP 3.5, HBA 4, HBD 4, PSA 97.71, QED 0.34
Compound (SMILES): Cc1csc2nc(Cc3ccc(C(=O)c4cccc(NO)c4)cc3)oc(=O)c12
InChIKey: OEXJFMWYXUWJJO-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 392.44, ALogP 4.18, HBA 7, HBD 2, PSA 92.43, QED 0.39
Compound (SMILES): Cc1csc2nc(Cc3ccc(C(=O)c4ccc(NO)cc4)cc3)oc(=O)c12
InChIKey: RNBZROAPMYVHBE-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 392.44, ALogP 4.18, HBA 7, HBD 2, PSA 92.43, QED 0.39
Compound (SMILES): CC(C)CNC(=O)C[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: VASWCZNNYHXDLS-RKSPLQEMSA-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 687.91, ALogP 3.09, HBA 7, HBD 6, PSA 148.66, QED 0.14
Compound (SMILES): N=C(N)c1cccc(NCCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)c1.O=C(O)C(F)(F)F
InChIKey: CXJVFKIJLPXOAG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 408.53, ALogP 3.33, HBA 4, HBD 4, PSA 122.06, QED 0.26
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@H](CO)CCc1ccccc1
InChIKey: XYMBMWROXCSVHN-MDBSOONOSA-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 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 588.77, ALogP 2.95, HBA 6, HBD 5, PSA 119.56, QED 0.21
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1
InChIKey: USQYZVYUUXQZHL-IIHCQYLKSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 574.75, ALogP 2.56, HBA 6, HBD 5, PSA 119.56, QED 0.23
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(O)c3ccccc23)cc(Cl)c1O
InChIKey: MYQRAXRCIMUYRB-UFFVCSGVSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 370.79, ALogP 3.68, HBA 5, HBD 3, PSA 91.15, QED 0.48
Compound (SMILES): CCCCOC(=O)CSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: SRAFQCODVUQLQM-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 372.44, ALogP 3.81, HBA 6, HBD 2, PSA 83.83, QED 0.59
Compound (SMILES): COC(=O)CSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: RZFYIGVCTVZWAJ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 330.36, ALogP 2.64, HBA 6, HBD 2, PSA 83.83, QED 0.84
Compound (SMILES): CCOC(=O)CCSC1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: WUHMDZIZQDOZMA-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 358.42, ALogP 3.42, HBA 6, HBD 2, PSA 83.83, QED 0.8
Compound (SMILES): CCN(CC)CCCCNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: PMCRAXHPRPRFAQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 447.41, ALogP 5.44, HBA 5, HBD 1, PSA 50.16, QED 0.44
Compound (SMILES): O=C1c2c(O)cccc2C(SCc2ccccc2)c2cccc(O)c21
InChIKey: SVCCMVDKTSCNNB-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.42, ALogP 4.67, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): Nc1ccc(C(=O)N/N=C/c2ccc(O)c3ccccc23)cc1
InChIKey: ZYXVDKOSZLSDOW-RGVLZGJSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 305.34, ALogP 2.89, HBA 4, HBD 3, PSA 87.71, QED 0.39
Compound (SMILES): O=C1c2c(O)cccc2C(Sc2ccc(O)cc2)c2cccc(O)c21
InChIKey: RDAMJAZCJDHAJQ-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 350.4, ALogP 4.23, HBA 5, HBD 3, PSA 77.76, QED 0.64
Compound (SMILES): Cc1csc2nc(Cc3ccc(C(=O)c4cccc(CO)c4)cc3)oc(=O)c12
InChIKey: FCTAOWVGRKYJHX-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 391.45, ALogP 3.87, HBA 6, HBD 1, PSA 80.4, QED 0.52
Compound (SMILES): Cc1csc2nc(Cc3ccc(C(=O)c4cccc([N+](=O)[O-])c4)cc3)oc(=O)c12
InChIKey: XZFKRNVNVJHFKH-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 406.42, ALogP 4.29, HBA 7, HBD 0, PSA 103.31, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)C[C@@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(OP(=O)(O)O)cc1)C(=O)O)C(=O)O
InChIKey: KTGIAVLDZSXKIF-OPGCRTJHSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Concentration of compound required for inhibiting the binding of the fluorescent probe to the c-Src tyrosine kinase SH2 domain by 50%
Measurement: IC50 = 83200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 604.51, ALogP -1.44, HBA 9, HBD 9, PSA 291.98, QED 0.07
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(F)c(F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: DHJSFQWAEHBTIR-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 529.34, ALogP 2.23, HBA 6, HBD 5, PSA 170.43, QED 0.18
Compound (SMILES): Nc1nc(N)c2c(CNCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: KJKYBYBHOJCFEZ-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against Dihydrofolate reductase
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.43, ALogP 0.72, HBA 9, HBD 6, PSA 206.69, QED 0.26
Compound (SMILES): N=C(N)c1cccc(N(CCCc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(N)=O)c1.O=C(O)C(F)(F)F
InChIKey: OYLLEQYENSBWFY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 465.58, ALogP 2.21, HBA 5, HBD 4, PSA 156.36, QED 0.27
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: WXINNGCGSCFUCR-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against recombinant human (rh) Dihydrofolate reductase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.43, ALogP 1.07, HBA 9, HBD 5, PSA 197.9, QED 0.32
Compound (SMILES): O=C(O)c1ccc(C(=O)N/N=C/c2ccc(O)c3ccccc23)cc1
InChIKey: YAJGSQFJRHPEQT-RGVLZGJSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 334.33, ALogP 3.01, HBA 4, HBD 3, PSA 98.99, QED 0.5
Compound (SMILES): O=C1c2c(O)cccc2C(SCCO)c2cccc(O)c21
InChIKey: HRHUXRTWEGWBNY-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase (SINGLE PROTEIN), Bos taurus
UniProt: Q9BEG3
Assay: Tested for inhibition of 5-lipoxygenase as inhibition of 5-HETE and LTB4 biosynthesis in bovine PMNL
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.35, ALogP 2.46, HBA 5, HBD 3, PSA 77.76, QED 0.81
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)nc1
InChIKey: CABLPDYMBWXPSW-VXLYETTFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.31, ALogP 2.41, HBA 5, HBD 3, PSA 94.81, QED 0.51
Compound (SMILES): Oc1nc2ccccc2c2ncc(CN3CCN(c4ccccc4Cl)CC3)n12
InChIKey: UUFSIFXLNZMWFU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound is evaluated for binding affinity towards Sigma receptor using [3H]pentazocine in guinea pig brain
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 393.88, ALogP 3.56, HBA 6, HBD 1, PSA 56.9, QED 0.58
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: ACXZKUHGYNILFP-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against recombinant human DHFR(Dihydro folate reductase).
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 428.41, ALogP 1.05, HBA 9, HBD 6, PSA 206.69, QED 0.28
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(O)cc2)ccc1O
InChIKey: OBDJEGSGSWDLKN-CXUHLZMHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.29, ALogP 1.87, HBA 5, HBD 3, PSA 91.15, QED 0.59
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3ccc(C(=O)O)c(F)c3)ccc21
InChIKey: TUTOEKVFOVDKCV-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity fo retinoic acid receptor RAR alpha
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 369.44, ALogP 5.13, HBA 2, HBD 2, PSA 66.4, QED 0.79
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1cc(F)c(C(=O)O)c(F)c1)c(O)c2Cl
InChIKey: PNAWUIKCVQSLFG-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity fo retinoic acid receptor RAR alpha
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 437.87, ALogP 5.62, HBA 3, HBD 3, PSA 86.63, QED 0.58
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccccc2)c1)C(=O)O
InChIKey: KSSKJPBWYYGQIV-INIZCTEOSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation activity on human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 3380 nM (pChEMBL 5.46999979019165)
Descriptors: MW 341.41, ALogP 3.28, HBA 3, HBD 2, PSA 75.63, QED 0.77
Compound (SMILES): CC(C)C[C@H](CO)NC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: QXFCNTMNRXZPSF-KEHCTXMOSA-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 > 4600 nM (pChEMBL 5.336999893188477)
Descriptors: MW 540.73, ALogP 2.36, HBA 6, HBD 5, PSA 119.56, QED 0.28
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(F)c1
InChIKey: PBGPSQOYYDJNDF-KEBDBYFISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 324.31, ALogP 3.15, HBA 4, HBD 3, PSA 81.92, QED 0.51
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: FWHWVRTWACBFLP-KEBDBYFISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human Glucagon Receptor by the displacement of [125I]-glucagon
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 340.77, ALogP 3.67, HBA 4, HBD 3, PSA 81.92, QED 0.5
Compound (SMILES): CNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: MWTPPQWWCAVXIS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 334.21, ALogP 3.95, HBA 4, HBD 1, PSA 46.92, QED 0.77
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc2nccnc2c1
InChIKey: DAEGOQLEFUNRHM-FSJBWODESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.36, ALogP 3.25, HBA 5, HBD 2, PSA 87.47, QED 0.44
Compound (SMILES): CN(C)c1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: KSMUUGYCEOHFHH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 348.23, ALogP 3.97, HBA 4, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccccc3)cc21
InChIKey: GDAUEONAUDPBQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 396.28, ALogP 5.65, HBA 4, HBD 1, PSA 46.92, QED 0.49
Compound (SMILES): N=C(N)c1ccc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC(OCC(=O)O)CC2)cc1
InChIKey: FPKOGTAFKSLZLD-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.51, ALogP 1.11, HBA 6, HBD 5, PSA 166.04, QED 0.27
Compound (SMILES): COC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
InChIKey: PQQMRCBKHIRIJU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 352.44, ALogP 2.53, HBA 4, HBD 4, PSA 126.04, QED 0.33
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)NC2CC2)cc1)NC(=O)OC(C)(C)C
InChIKey: DMGOTRJCWDJSQX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 643.69, ALogP 2.7, HBA 10, HBD 5, PSA 198.82, QED 0.1
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(N)=O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: MKMJHDXFAKQELV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 603.62, ALogP 1.91, HBA 10, HBD 5, PSA 212.81, QED 0.11
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(Cl)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: MEFRLZQRBAUTEB-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 527.81, ALogP 2.6, HBA 6, HBD 5, PSA 170.43, QED 0.23
Compound (SMILES): COc1cc(C(=O)N/N=C/c2[nH]cnc2C)ccc1O
InChIKey: YQWUQJNYLBOTON-OMCISZLKSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 274.28, ALogP 1.2, HBA 5, HBD 3, PSA 99.6, QED 0.58
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(F)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: LHHHQBUTWYAROZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 511.35, ALogP 2.09, HBA 6, HBD 5, PSA 170.43, QED 0.23
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCCN3CCOCC3)cc21
InChIKey: XWMCANBQNZDUCO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 461.39, ALogP 4.43, HBA 6, HBD 1, PSA 59.39, QED 0.53
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(=O)O)c(F)c3)c(O)cc21
InChIKey: BCKLKOYFMACAMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity fo retinoic acid receptor RAR alpha
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 403.43, ALogP 4.97, HBA 3, HBD 3, PSA 86.63, QED 0.68
Compound (SMILES): CO[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: IGSNSHHFXGJMKP-VXGBXAGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for Opioid receptor mu 1
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 221.3, ALogP 1.57, HBA 3, HBD 2, PSA 55.48, QED 0.76
Compound (SMILES): CCN(CC)CCNc1cc2c(cn1)cc(-c1c(Cl)cccc1Cl)c(=O)n2C
InChIKey: ABAWTOZNWVBCHD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 419.36, ALogP 4.66, HBA 5, HBD 1, PSA 50.16, QED 0.61
Compound (SMILES): CC1(C)S[C@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)N[C@H]1C(=O)NCCCNC(=O)[C@@H]1N[C@@H]([C@H](NC(=O)Cc2ccccc2)C(=O)NCc2ccccc2)SC1(C)C
InChIKey: XMIJDZJXXSLMTK-WATWFJIKSA-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 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 921.2, ALogP 3.32, HBA 10, HBD 8, PSA 198.66, QED 0.06
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)C(Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: GFLFMVSYYFLPFQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 604.61, ALogP 2.51, HBA 10, HBD 5, PSA 207.02, QED 0.11
Compound (SMILES): Cn1c(C(F)(F)c2nc3cc(C(=O)NC(CP(=O)(O)O)C(=O)O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: KFPIZPYLZVHBQQ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 688.43, ALogP 0.31, HBA 9, HBD 9, PSA 294.36, QED 0.09
Compound (SMILES): Cn1c(Cc2nc3cc(C(=O)NC(CP(=O)(O)O)C(=O)O)ccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: QWYPRFOWQNPOKD-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 652.45, ALogP -0.24, HBA 9, HBD 9, PSA 294.36, QED 0.09
Compound (SMILES): CC[C@@H](Cc1ccc(OC)c(C(=O)NCc2ccc(Oc3ccc(F)cc3)cc2)c1)C(=O)O
InChIKey: VRHOBXXCNBZJRX-IBGZPJMESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transcriptional activation activity on human Peroxisome proliferator activated receptor alpha expressed in CHO-K1 cells
Measurement: EC50 = 0.615 nM (pChEMBL 9.210000038146973)
Descriptors: MW 451.49, ALogP 5.21, HBA 4, HBD 2, PSA 84.86, QED 0.44
Compound (SMILES): N=C(N)NCCCS(=O)(=O)Nc1ccc(Nc2c3ccccc3nc3cc([N+](=O)[O-])ccc23)cc1
InChIKey: ZBXXIEYBGSMVKQ-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 493.55, ALogP 3.65, HBA 7, HBD 5, PSA 176.13, QED 0.06
Compound (SMILES): C[S+]([O-])[C@@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1N
InChIKey: KNWWPKFVFWHQAT-JUCUUEBMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for Opioid receptor mu 1
Measurement: Ki = 1056 nM (pChEMBL 5.980000019073486)
Descriptors: MW 253.37, ALogP 1.3, HBA 3, HBD 2, PSA 69.31, QED 0.74
Compound (SMILES): O=C(O)CNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: JYKTYQLAXRWNPF-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 599.69, ALogP 6.11, HBA 4, HBD 3, PSA 115.81, QED 0.24
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCN3CCOCC3)cc21
InChIKey: CYFCBAYGOYPBEA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 447.37, ALogP 4.04, HBA 6, HBD 1, PSA 59.39, QED 0.58
Compound (SMILES): CCSC(=N)N
InChIKey: VFIZBHJTOHUOEK-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: The compound was evaluated for the inhibitory potencies using human Inducible nitric oxide synthase (hiNOS)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 104.18, ALogP 0.63, HBA 2, HBD 2, PSA 49.87, QED 0.38
Compound (SMILES): Cc1csc2nc(Cc3ccc(C(=O)c4cccc(N)c4)cc3)oc(=O)c12
InChIKey: LRYYINHQRCGQMC-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 376.44, ALogP 3.96, HBA 6, HBD 1, PSA 86.19, QED 0.43
Compound (SMILES): CC(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: HSGFDJRPCOJARA-SBNLOKMTSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against recombinant human (rh) Dihydrofolate reductase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 441.44, ALogP 1.78, HBA 8, HBD 5, PSA 194.66, QED 0.33
Compound (SMILES): COc1ccc(Nc2cc3c(cn2)cc(-c2c(Cl)cccc2Cl)c(=O)n3C)cc1
InChIKey: QQLWYDYVUOBKGW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.3, ALogP 5.66, HBA 5, HBD 1, PSA 56.15, QED 0.46
Compound (SMILES): CC/C(=C(/c1ccc(OCC(=O)O)cc1)c1cccc(O)c1)c1ccccc1
InChIKey: CAPHKVMHGPLJRK-ZNTNEXAZSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]17-beta-estradiol from human estrogen receptor alpha
Measurement: IC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 374.44, ALogP 5.22, HBA 3, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc2c1
InChIKey: WBKABXYVMIMBTM-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 487.41, ALogP 1.41, HBA 7, HBD 5, PSA 179.66, QED 0.23
Compound (SMILES): Cc1cccc2[nH]c(Cc3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc12
InChIKey: RNVXFIHVBGUSFZ-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 471.41, ALogP 1.71, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): CC1(C)c2cc(O)ccc2C[C@@H](S(C)(=O)=O)[C@H]1N
InChIKey: ORNAUUAPMPMJDQ-VXGBXAGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for Opioid receptor mu 1
Measurement: Ki = 1151 nM (pChEMBL 5.940000057220459)
Descriptors: MW 269.37, ALogP 0.97, HBA 4, HBD 2, PSA 80.39, QED 0.8
Compound (SMILES): CN(C)CCCNC(=O)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3-c3ccccc3)cc1)c1ccccc1C2
InChIKey: AZCBEWVFZCGQLB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 626.8, ALogP 6.97, HBA 4, HBD 2, PSA 81.75, QED 0.2
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(NCCCn3ccnc3)cc21
InChIKey: BSMKGOSXJLCJOB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 428.32, ALogP 4.61, HBA 6, HBD 1, PSA 64.74, QED 0.46
Compound (SMILES): O=C1[C@H](CC[C@H](O)c2ccc(F)cc2)[C@@H](c2ccc(O)cc2)N1c1ccc(F)cc1
InChIKey: OLNTVTPDXPETLC-XPWALMASSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6T3U3
Assay: Displacement of [3H]ezetimibe-glucuronide from NPC1L1 in Sprague-Dawley rat brush border membrane
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.43, ALogP 4.89, HBA 3, HBD 2, PSA 60.77, QED 0.57
Compound (SMILES): CN(CCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIKey: NMLQTPTVAXQFPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 474 nM (pChEMBL 6.320000171661377)
Descriptors: MW 395.46, ALogP 3.88, HBA 5, HBD 0, PSA 83.76, QED 0.26
Compound (SMILES): COC(=O)CC1(C(=O)Nc2ccc(C(=N)N)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
InChIKey: HZTAIGMGWXYSGD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O19045
Assay: Inhibition of serine protease factor Xa enzyme.
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 422.45, ALogP 1.32, HBA 7, HBD 5, PSA 176.73, QED 0.26
Compound (SMILES): Cc1csc2nc(Cc3cccc(NC(=O)c4ccccc4)c3)oc(=O)c12
InChIKey: YBWPVGAHGPRQFY-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 376.44, ALogP 4.4, HBA 5, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): O=C(NCCO)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: IJRNFQWYGRIIJZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.6, ALogP 4.49, HBA 4, HBD 3, PSA 98.74, QED 0.44
Compound (SMILES): Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccncc3)cc21
InChIKey: IYUMDJZHUWJJBD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against avian c-Src tyrosine kinase was determined.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 397.26, ALogP 5.05, HBA 5, HBD 1, PSA 59.81, QED 0.53
Compound (SMILES): Cn1c(C(F)c2nc3ccccc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIKey: CBYKXMCQCUOUOF-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 475.37, ALogP 1.87, HBA 6, HBD 5, PSA 170.43, QED 0.25
Compound (SMILES): CC[C@H]1CN2CCc3c([nH]c4ccccc34)[C@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: NMLUOJBSAYAYEM-AZQGJTAVSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE by Ellman's method
Measurement: IC50 = 1970 nM (pChEMBL 5.710000038146973)
Descriptors: MW 368.48, ALogP 3.82, HBA 4, HBD 1, PSA 54.56, QED 0.51
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccccc2)n(CC)c1=O
InChIKey: YUKFMPPPKQPGLW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 381.48, ALogP 2.8, HBA 7, HBD 1, PSA 73.85, QED 0.71
Compound (SMILES): Cn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccccc2)n(C)c1=O
InChIKey: YFWOBBMPMHHNHB-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 367.45, ALogP 2.23, HBA 7, HBD 1, PSA 73.85, QED 0.77
Compound (SMILES): CCN(CCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1OC
InChIKey: CQWVMEMMHNXWPV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 425.49, ALogP 3.89, HBA 6, HBD 0, PSA 92.99, QED 0.23
Compound (SMILES): CCSC(=N)Nc1ccc(C(F)(F)F)cc1
InChIKey: LCMOXIFARISMOH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CN(C)Cc1ccc(CSCCNc2cccc(F)c2C#N)o1
InChIKey: ADLLVJJAMGWNEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro acetyl cholinesterase (AChE-I) inhibitory activity to determine its ability to reverse the cholinergic deficit characteristic of AD
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 333.43, ALogP 3.7, HBA 5, HBD 1, PSA 52.2, QED 0.75
Compound (SMILES): CCN(CCCCCN(C(C)=O)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIKey: FNNJASPFRMWKET-SAPNQHFASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 437.54, ALogP 4.68, HBA 5, HBD 0, PSA 83.76, QED 0.21
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(N(CC(C)C(=O)O)C(=O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: JLBORDITBUFFMT-BPARTEKVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B (PTP1B)
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 659.69, ALogP 2.73, HBA 10, HBD 5, PSA 218.1, QED 0.11
Compound (SMILES): Cc1csc2nc(Cc3cccc(NC(=O)c4ccc(NO)cc4)c3)oc(=O)c12
InChIKey: BKDITHGGNIFOAK-UHFFFAOYSA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Human cytomegalovirus (strain AD169) (HHV-5) (Human herpesvirus 5)
UniProt: P16753
Assay: Inhibitory activity against Human Cytomegalovirus (hCMV) protease
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 407.45, ALogP 4.2, HBA 7, HBD 3, PSA 104.46, QED 0.43
Compound (SMILES): Cc1cccc2[nH]c(C(F)(F)c3nc4ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc4n3C)nc12
InChIKey: GTAGQWZRDZYUJC-UHFFFAOYSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV serine protease NS3/NS4A in the presence of Zn
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 507.39, ALogP 2.26, HBA 6, HBD 5, PSA 170.43, QED 0.24
Compound (SMILES): O=C(NCCN1CCOCC1)C1=CC2(CC1)CCN(C(=O)c1ccc(NC(=O)c3ccccc3F)cc1)c1ccccc1C2
InChIKey: PAMHNAPDSHMZAM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity measured by inhibition of 3[H] AVP binding to cloned human vasopressin V1a receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 596.7, ALogP 4.83, HBA 5, HBD 2, PSA 90.98, QED 0.41
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ccccc12)c1cc(Cl)c(O)c(Cl)c1
InChIKey: PAGAOVYMFMKTGG-ZVBGSRNCSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 375.21, ALogP 4.32, HBA 4, HBD 3, PSA 81.92, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc(O)c2ccccc12)c1ccc(O)c(Br)c1
InChIKey: WQQVFQKQVBZONS-KEBDBYFISA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity for human Glucagon Receptor
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 385.22, ALogP 3.78, HBA 4, HBD 3, PSA 81.92, QED 0.47
Compound (SMILES): Nc1nc(N)c2c(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: XMILWEOSKUGJJX-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration against recombinant human DHFR(Dihydro folate reductase).
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 427.42, ALogP 1.22, HBA 8, HBD 5, PSA 194.66, QED 0.33
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(C(=O)Nc3cc(F)c(C(=O)O)c(F)c3)ccc21
InChIKey: WTKJHVPWANEVRO-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity fo retinoic acid receptor RAR alpha
Measurement: Kd = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 387.43, ALogP 5.26, HBA 2, HBD 2, PSA 66.4, QED 0.75
Compound (SMILES): Nc1cnc2c(c1)[nH]c(=O)c1ccccc12
InChIKey: PSWYPUADRXNJGE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 211.22, ALogP 1.66, HBA 3, HBD 2, PSA 71.77, QED 0.56
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2cccc(OC)c2)n(CC)c1=O
InChIKey: KBUQLIFMRQMDGG-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 425.53, ALogP 3.2, HBA 8, HBD 1, PSA 83.08, QED 0.63
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(O)cc2)n(CC)c1=O
InChIKey: REXDABZXHFOGCH-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 411.51, ALogP 2.9, HBA 8, HBD 2, PSA 94.08, QED 0.65
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCCC3)n2Cc2ccc(OC)cc2)n(CC)c1=O
InChIKey: ROXCRDRYLLNCAS-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 425.53, ALogP 3.2, HBA 8, HBD 1, PSA 83.08, QED 0.63
Compound (SMILES): CCN(CCCCCC1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC
InChIKey: PNORNHQDZBPDRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 425.57, ALogP 5.15, HBA 5, HBD 0, PSA 48, QED 0.44
Compound (SMILES): CCN(CCCCCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)Cc1ccccc1
InChIKey: UURLKHJUYCDSMJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 409.49, ALogP 4.27, HBA 5, HBD 0, PSA 83.76, QED 0.24
Compound (SMILES): O=C(NNc1nc2ccccc2n2cccc12)c1cnccn1
InChIKey: MJLHALWWIZZOGJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 304.31, ALogP 2.03, HBA 6, HBD 2, PSA 84.21, QED 0.57
Compound (SMILES): C[N+]1([O-])CCN(c2ccc3nc(O)c4ccccc4c3n2)CC1
InChIKey: NDQYUPQGHMVWNT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 310.36, ALogP 2.25, HBA 5, HBD 1, PSA 72.31, QED 0.42
Compound (SMILES): CS(=O)(=O)O.Oc1nc2ccc(N3CCNCC3)nc2c2ccccc12
InChIKey: XCBJDSNMLDWWPT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 280.33, ALogP 1.9, HBA 5, HBD 2, PSA 61.28, QED 0.67
Compound (SMILES): CCN(CCCCC1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC
InChIKey: INXRDTYXVGUGFN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 411.54, ALogP 4.76, HBA 5, HBD 0, PSA 48, QED 0.5
Compound (SMILES): CCN(CCCCCCC1Cc2cc(OC)c(OC)cc2C1=O)Cc1ccccc1OC
InChIKey: AEFFXIUFESKRQO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 439.6, ALogP 5.54, HBA 5, HBD 0, PSA 48, QED 0.38
Compound (SMILES): O=c1c2cccn2c2ccc(Cl)cc2n1CCNC(=S)Nc1ccc(Br)cn1
InChIKey: NORGAKNCZQAZKT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 wild-type RT
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 476.79, ALogP 4.05, HBA 5, HBD 2, PSA 63.36, QED 0.44
Compound (SMILES): CS(=O)(=O)O.Oc1nc2ccc(N3CCN(CC4CC4)CC3)nc2c2ccccc12
InChIKey: DMUNWNITOHNAFN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 334.42, ALogP 3.02, HBA 5, HBD 1, PSA 52.49, QED 0.75
Compound (SMILES): CN1C[C@H]2C[C@@H]1CN2c1ccc2nc(O)c3ccccc3c2n1.CS(=O)(=O)O
InChIKey: SEHWAVNLYCUFMK-MNMPKAIFSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 306.37, ALogP 2.38, HBA 5, HBD 1, PSA 52.49, QED 0.7
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(O)c(F)c2)n(CC)c1=O
InChIKey: UJGHHDRLTDGNKE-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 415.47, ALogP 2.65, HBA 8, HBD 2, PSA 94.08, QED 0.65
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(OC)c(F)c2)n(CC)c1=O
InChIKey: GNRVXAHTANFKEJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 429.5, ALogP 2.95, HBA 8, HBD 1, PSA 83.08, QED 0.62
Compound (SMILES): CCN(CCCCCN1C(=O)C2CCCCC2C1=O)Cc1ccccc1
InChIKey: PFRKWGPEPSNREK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 356.51, ALogP 3.85, HBA 3, HBD 0, PSA 40.62, QED 0.5
Compound (SMILES): CCN(CCCCCN1C(=O)c2ccccc2C1=O)Cc1ccccc1
InChIKey: ABYLWTIWGBIVQQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 350.46, ALogP 3.98, HBA 3, HBD 0, PSA 40.62, QED 0.51
Compound (SMILES): COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2
InChIKey: ADEBPBSSDYVVLD-FQEVSTJZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Binding affinity tested against acetylcholinesterase in Torpedo californica
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): CCN(CCCCCCOc1ccc(OC)c(OC)c1)Cc1ccccc1OC
InChIKey: URXLAZULBLWDRB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 401.55, ALogP 5.17, HBA 5, HBD 0, PSA 40.16, QED 0.41
Compound (SMILES): CC(C)(C)OC(=O)N1C[C@H]2C[C@@H]1CN2c1ccc2nc(O)c3ccccc3c2n1
InChIKey: SPOXGLLCBWABKW-ZIAGYGMSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 774 nM (pChEMBL 6.110000133514404)
Descriptors: MW 392.46, ALogP 3.69, HBA 6, HBD 1, PSA 78.79, QED 0.64
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(OC)c(Cl)c2)n(CC)c1=O
InChIKey: IJDDORRYFPXKTK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 445.95, ALogP 3.46, HBA 8, HBD 1, PSA 83.08, QED 0.6
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(OC)cc2)n(CC)c1=O
InChIKey: ZVALTCNELQTAHR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 411.51, ALogP 2.81, HBA 8, HBD 1, PSA 83.08, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCC1CCN(Cc2ccccc2)CC1
InChIKey: CRPBEXXXEBUOEC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 348.45, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): CCN(CCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC
InChIKey: RTNGBTCZDTVPTB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition concentration against rat acetylcholinesterase
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 399.53, ALogP 4.98, HBA 5, HBD 0, PSA 48, QED 0.35
Compound (SMILES): CN1CCN(c2ccc3nc(O)c4ccccc4c3n2)CC1
InChIKey: YRVTWLAUEOBDFG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibitory activity against Poly (ADP-ribose) polymerase 1
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 294.36, ALogP 2.24, HBA 5, HBD 1, PSA 52.49, QED 0.7
Compound (SMILES): CCn1c(=O)c2c(nc(NC3CCCC3)n2Cc2ccc(O)c(Cl)c2)n(CC)c1=O
InChIKey: XJSVOIWTZIUMFA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Concentration required to inhibit phosphodiesterase type 5 (PDE5) isolated from corpus cavernosum by 50% was determined
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 431.92, ALogP 3.16, HBA 8, HBD 2, PSA 94.08, QED 0.62