lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1)c1c(SSc2[nH]c3ccccc3c2C(=O)NCc2ccccc2)[nH]c2ccccc12
InChIKey: MEEMAUXWQOCKLA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 562.72, ALogP 7.31, HBA 4, HBD 4, PSA 89.78, QED 0.14
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCC(C)C
InChIKey: HKYAUSBRNXNKIW-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor in the presence of PMSF
Measurement: Ki = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 373.63, ALogP 7.29, HBA 1, HBD 1, PSA 29.1, QED 0.21
Compound (SMILES): Cn1c(SSc2c(C(=O)c3ccccc3)c3ccccc3n2C)c(C(=O)c2ccccc2)c2ccccc21
InChIKey: AIADCOSLXNLQSJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 532.69, ALogP 7.93, HBA 6, HBD 0, PSA 44, QED 0.15
Compound (SMILES): CN(C)C(=O)c1c(SSc2c(C(=O)N(C)C)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: IBCFESZMYOEIBK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 466.63, ALogP 4.87, HBA 6, HBD 0, PSA 50.48, QED 0.39
Compound (SMILES): C=C(C)c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: CBTZWAGMSGXAIF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- citalopram binding to Serotonin transporter
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 425.62, ALogP 7.13, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c(SSc3[nH]c4ccccc4c3S(=O)(=O)c3ccc(C)cc3)[nH]c3ccccc23)cc1
InChIKey: DNWMFSJFDUXLDC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 604.8, ALogP 7.73, HBA 6, HBD 2, PSA 99.86, QED 0.18
Compound (SMILES): O=C(Nc1ccccc1)Oc1cccc2cccnc12
InChIKey: PBDIJXYBHFECQC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 3439 nM (pChEMBL 5.460000038146973)
Descriptors: MW 264.28, ALogP 3.85, HBA 3, HBD 1, PSA 51.22, QED 0.76
Compound (SMILES): CC/C=C/C/C=C\C/C=C\C/C=C\C/C=C\C/C=C/CCC(=O)NCCO
InChIKey: GEEHOLRSGZPBSM-FJOPGZJJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cloned human Cannabinoid receptor 1
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 371.57, ALogP 5.57, HBA 2, HBD 2, PSA 49.33, QED 0.35
Compound (SMILES): CC/C=C/C/C=C\C/C=C\C/C=C\C/C=C/CCCC(=O)NCCO
InChIKey: OVKKNJPJQKTXIT-AZHODBKJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor in the presence of PMSF (experiment 2)
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 345.53, ALogP 5.02, HBA 2, HBD 2, PSA 49.33, QED 0.32
Compound (SMILES): Oc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: NCUBJFKKBSKXFS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- citalopram binding to Serotonin transporter
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 401.55, ALogP 5.8, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): Oc1cc(NCCCNCc2cc(Cl)cc(Cl)c2Cl)nc2ccccc12
InChIKey: MMAGWELXAPFKOD-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Staphylococcus aureus subsp. aureus MW2
UniProt: Q8NY00
Assay: Inhibitory concentration against Staphylococcus aureus methionyl tRNA synthetase
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 410.73, ALogP 5.49, HBA 4, HBD 3, PSA 57.18, QED 0.36
Compound (SMILES): COC(=O)c1ccc(NC(=O)c2c(SSc3c(C(=O)Nc4ccc(C(=O)OC)cc4)c4ccccc4n3C)n(C)c3ccccc23)cc1
InChIKey: AUBACICQQGUNEF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 678.79, ALogP 7.55, HBA 10, HBD 2, PSA 120.66, QED 0.12
Compound (SMILES): COC(=O)c1cccc(NC(=O)c2c(SSc3c(C(=O)Nc4cccc(C(=O)OC)c4)c4ccccc4n3C)n(C)c3ccccc23)c1
InChIKey: WBFMGVCSGKMMGU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 678.79, ALogP 7.55, HBA 10, HBD 2, PSA 120.66, QED 0.12
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1c(SSc2c(C(=O)Nc3ccccc3C(=O)OC)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: DJDVGDHKIAWWIB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 678.79, ALogP 7.55, HBA 10, HBD 2, PSA 120.66, QED 0.12
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccc(C(=O)O)cc3)c3ccccc3n2C)c(C(=O)Nc2ccc(C(=O)O)cc2)c2ccccc21
InChIKey: MYCLDFWRYQGXQK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 650.74, ALogP 7.37, HBA 8, HBD 4, PSA 142.66, QED 0.12
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3cccc(C(=O)O)c3)c3ccccc3n2C)c(C(=O)Nc2cccc(C(=O)O)c2)c2ccccc21
InChIKey: JPAWWDLYFWRPSM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 650.74, ALogP 7.37, HBA 8, HBD 4, PSA 142.66, QED 0.12
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3C(=O)O)c3ccccc3n2C)c(C(=O)Nc2ccccc2C(=O)O)c2ccccc21
InChIKey: GPQUWHBSXHDEEV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 650.74, ALogP 7.37, HBA 8, HBD 4, PSA 142.66, QED 0.12
Compound (SMILES): COC(=O)c1ccc(C(=O)c2c(SSc3c(C(=O)c4ccc(C(=O)OC)cc4)c4ccccc4n3C)n(C)c3ccccc23)cc1
InChIKey: QVVWIAHPRDHWQD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 648.76, ALogP 7.5, HBA 10, HBD 0, PSA 96.6, QED 0.09
Compound (SMILES): Cn1c(SSc2c(C(=O)c3ccc(C(=O)O)cc3)c3ccccc3n2C)c(C(=O)c2ccc(C(=O)O)cc2)c2ccccc21
InChIKey: GGISTQYRESWHKH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 620.71, ALogP 7.33, HBA 8, HBD 2, PSA 118.6, QED 0.13
Compound (SMILES): Cn1c(SSc2c(C#N)c3ccccc3n2C)c(C#N)c2ccccc21
InChIKey: XGICLWOZJLZMIG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 374.49, ALogP 5.21, HBA 6, HBD 0, PSA 57.44, QED 0.46
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: HVSUPPZVIPTMEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in CHO cells after 1.5 hrs by microbeta counting method
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 409.53, ALogP 3.56, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCO
InChIKey: POPPPMLPRVFFPI-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor in the presence of PMSF (expt 1)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: YDAHPXSXJZMUPN-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin II receptor, type 2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 614.77, ALogP 6.96, HBA 6, HBD 1, PSA 93.95, QED 0.19
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccncc3)c3ccccc3n2C)c(C(=O)Nc2ccncc2)c2ccccc21
InChIKey: GNJOCRJRIWUHFS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 564.7, ALogP 6.76, HBA 8, HBD 2, PSA 93.84, QED 0.21
Compound (SMILES): Oc1cc(NCCCNCc2cc(Br)cc(Br)c2)nc2ccccc12
InChIKey: PDHVQCVGBAIYEA-UHFFFAOYSA-N
Target: Methionine--tRNA ligase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00959
Assay: Compound tested for inhibition of Staphylococcus aureus MRS(methionyl tRNA synthetase) in aminoacylation assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 465.19, ALogP 5.06, HBA 4, HBD 3, PSA 57.18, QED 0.43
Compound (SMILES): CCOc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: LAUHOTTZDXINOP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.56, ALogP 3.95, HBA 5, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3cccnc3)c3ccccc3n2C)c(C(=O)Nc2cccnc2)c2ccccc21
InChIKey: SSEMIGGXWRCBQS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 564.7, ALogP 6.76, HBA 8, HBD 2, PSA 93.84, QED 0.21
Compound (SMILES): Cc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: UYNUCJCNGKHTNG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 393.53, ALogP 3.86, HBA 4, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4F)CC3)cc2N1
InChIKey: BWVZMXRKTJNRCJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 397.49, ALogP 3.69, HBA 4, HBD 1, PSA 44.81, QED 0.72
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3cccs3)c3ccccc3n2C)c(C(=O)Nc2cccs2)c2ccccc21
InChIKey: PBNDAYGBTOORCP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 574.78, ALogP 8.1, HBA 8, HBD 2, PSA 68.06, QED 0.19
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccn3)c3ccccc3n2C)c(C(=O)Nc2ccccn2)c2ccccc21
InChIKey: JOWCTFPLEOLXDX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 564.7, ALogP 6.76, HBA 8, HBD 2, PSA 93.84, QED 0.21
Compound (SMILES): CN(C)CCCC1c2ccccc2Cc2ccccc21
InChIKey: LRTHKJMSTYBFFO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 265.4, ALogP 4.06, HBA 1, HBD 0, PSA 3.24, QED 0.81
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)CNC1=O
InChIKey: AYCBRUDZNRVKGK-GZQFPMRPSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P70180
Assay: Binding affinity was determined based on the displacement of [125]r-ANF (99-126) from binding sites on mouse fibroblasts (NIH 3T3) cells (Atrionatriuretic peptide receptor C).
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 2549.84
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccc4)CC3)cc2N1
InChIKey: USIMZAIRLDAIQJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 379.5, ALogP 3.55, HBA 4, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): COc1cccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)c1
InChIKey: JXZFKONVCRZNRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor beta was determined
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 408.5, ALogP 2.41, HBA 5, HBD 2, PSA 83.82, QED 0.63
Compound (SMILES): CCn1c(SSc2c(C(=O)Nc3ccccc3)c3ccccc3n2CC)c(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: HGEUJQHYFOVDPL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.77, ALogP 8.94, HBA 6, HBD 2, PSA 68.06, QED 0.17
Compound (SMILES): Cn1c(SSc2c(C(N)=O)c3ccccc3n2C)c(C(N)=O)c2ccccc21
InChIKey: ONLDCBOXACFNKL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 410.52, ALogP 3.67, HBA 6, HBD 2, PSA 96.04, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(NNCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: AJXFQQIEQSEZCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 379.83, ALogP 2.21, HBA 6, HBD 3, PSA 114.43, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(F)c1
InChIKey: ABBAEWHQQIOXTG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 382.8, ALogP 2.85, HBA 5, HBD 2, PSA 102.4, QED 0.68
Compound (SMILES): C[C@@H](NC(=O)CCN1CCOCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: SFFKCVGDEXNBPX-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 594.69, ALogP 2.68, HBA 9, HBD 1, PSA 113.27, QED 0.32
Compound (SMILES): CCCCC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: OQJFTCCJWPTBBU-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 557.71, ALogP 4.61, HBA 7, HBD 1, PSA 100.8, QED 0.36
Compound (SMILES): CC(C)CC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: BRGMVVCLDYDRKL-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 557.71, ALogP 4.46, HBA 7, HBD 1, PSA 100.8, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cccc(NCc2cc(=O)oc3cc(Cl)ccc23)c1
InChIKey: FALDRASOKSODBF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 364.81, ALogP 2.71, HBA 5, HBD 2, PSA 102.4, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)CCNCc2cc(=O)oc3cc(Cl)ccc23)s1
InChIKey: HTCXYVHODSQMOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 443.89, ALogP 1.06, HBA 9, HBD 3, PSA 157.28, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccsc4)n3)c(F)c2)CC1
InChIKey: OXUHVZMFCIGLOI-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 567.64, ALogP 4.32, HBA 9, HBD 1, PSA 113.94, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccoc4)n3)c(F)c2)CC1
InChIKey: IQMVYZCNRCGGJN-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 551.58, ALogP 3.85, HBA 9, HBD 1, PSA 127.08, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cccs4)n3)c(F)c2)CC1
InChIKey: YVNSBLCTIQVJBN-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 567.64, ALogP 4.32, HBA 9, HBD 1, PSA 113.94, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(CNCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: JWMIBMZGDWATEL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 378.84, ALogP 2.38, HBA 5, HBD 2, PSA 102.4, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(Br)c1
InChIKey: RKLWMCZBLWNDDT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 443.71, ALogP 3.47, HBA 5, HBD 2, PSA 102.4, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(Cl)c1
InChIKey: ANVRZEGNTAGLOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 399.25, ALogP 3.36, HBA 5, HBD 2, PSA 102.4, QED 0.66
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N/C(=C\c1ccccc1)C(=O)O
InChIKey: DEEKFKGSYMOZGO-KFMRBMPRSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Compound was tested for the inhibition of specific binding of [125I]bolton Hunter CCK-8 to Cholecystokinin type B receptor in mouse cerebral cortex
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 541.65, ALogP 5.26, HBA 4, HBD 4, PSA 120.52, QED 0.29
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)N[C@@]1(C(=O)O)C[C@H]1c1ccccc1
InChIKey: SBVDFPKSALYSTP-LQSXVRBWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Compound was tested for the inhibition of specific binding of [125I]bolton Hunter CCK-8 to Cholecystokinin type B receptor in mouse cerebral cortex
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 555.68, ALogP 5.15, HBA 4, HBD 4, PSA 120.52, QED 0.31
Compound (SMILES): COC(=O)[C@]1(NC(=O)[C@@](C)(Cc2c[nH]c3ccccc23)NC(=O)OC2C3CC4CC(C3)CC2C4)C[C@H]1c1ccccc1
InChIKey: DPVZHFIPHSKDON-NWDQILKVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Compound was tested for the inhibition of specific binding of [125I]bolton Hunter CCK-8 to Cholecystokinin type B receptor in mouse cerebral cortex
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 569.7, ALogP 5.24, HBA 5, HBD 3, PSA 109.52, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)c1cccc(Cl)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: FDTSDHJOSLRTKF-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 598.12, ALogP 4.99, HBA 7, HBD 1, PSA 100.8, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1ccno1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: CHHPJHRDDAPFBV-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 548.58, ALogP 3.26, HBA 9, HBD 1, PSA 126.83, QED 0.3
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\Cc1cc(=O)oc2cc(Cl)ccc12
InChIKey: OJIHLNZBFOHKCT-VBKFSLOCSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 386.84, ALogP 0.99, HBA 8, HBD 1, PSA 120.55, QED 0.67
Compound (SMILES): C[C@H](CS)C(=O)N1CCCC1C(=O)O
InChIKey: FAKRSMQSSFJEIM-ULUSZKPHSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of Angiotensin I converting enzyme (ACE) in Bothrops jararaca venom
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 217.29, ALogP 0.63, HBA 3, HBD 2, PSA 57.61, QED 0.68
Compound (SMILES): O=C(/C=C/C[N+]1([O-])CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ZXAWVXQHJXOCPD-OWOJBTEDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibition of recombinant HIV-2 protease expressed in Escherichia coli strain X90
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 389.85, ALogP 4.21, HBA 3, HBD 1, PSA 60.36, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: SSAVQTWNFLPIDN-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 547.59, ALogP 3.87, HBA 8, HBD 1, PSA 113.94, QED 0.3
Compound (SMILES): C[C@@H](NC(=O)c1ccsc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: KKGIXXSEDMOFHD-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 563.66, ALogP 4.34, HBA 8, HBD 1, PSA 100.8, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)c1cc(=O)oc2cc(OC)ccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CS)C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O
InChIKey: KAIHIKUAZAISIV-ICEWOMRGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Compound was evaluated for its dissociation constant (Kd) to rat kidney Vasopressin V2 receptor
Measurement: Kd = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1149.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)CCSSC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: GSRQJRBOLWRNPI-JUNWNGMJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Compound was evaluated for its dissociation constant (Kd) to rat kidney Vasopressin V2 receptor
Measurement: Kd = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1032.22
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NCC)[C@H]1NC(C)=O
InChIKey: BZVDPXGVFDPKBR-NWANDNLSSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B sialidase (Victoria)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 355.44, ALogP 0.49, HBA 5, HBD 3, PSA 107.97, QED 0.56
Compound (SMILES): CCN(Cc1cc(=O)oc2cc(Cl)ccc12)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: FLRZXQXHDBGMRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 517.05, ALogP 3.28, HBA 8, HBD 1, PSA 127.75, QED 0.52
Compound (SMILES): O=C(C#CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1cccc(-c2ccccc2)c1
InChIKey: IGTNXKKNTHRVBZ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibition of recombinant HIV-2 protease expressed in Escherichia coli strain X90
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 429.95, ALogP 5.18, HBA 3, HBD 1, PSA 40.54, QED 0.35
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4ccco4)n3)c(F)c2)CC1
InChIKey: SZANANXMNDTHPA-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 551.58, ALogP 3.85, HBA 9, HBD 1, PSA 127.08, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)C(C)(C)C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: RYHRAWNYGIQDOB-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 543.68, ALogP 4.07, HBA 7, HBD 1, PSA 100.8, QED 0.45
Compound (SMILES): O=C(C#CCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: NZKFKFDOEVJMJZ-UHFFFAOYSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibition of recombinant HIV-2 protease expressed in Escherichia coli strain X90
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 353.85, ALogP 3.51, HBA 3, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CCCCC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: NNOTZNYAHCYJMR-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 543.68, ALogP 4.22, HBA 7, HBD 1, PSA 100.8, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)c(I)c1
InChIKey: WBAAEKFWZUIPLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 490.71, ALogP 3.31, HBA 5, HBD 2, PSA 102.4, QED 0.43
Compound (SMILES): NS(=O)(=O)c1cccc(NS(=O)(=O)c2ccc(NCc3cc(=O)oc4cc(Cl)ccc34)cc2)c1
InChIKey: CWWNTMKCOPSSCO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 519.99, ALogP 3.51, HBA 7, HBD 3, PSA 148.57, QED 0.32
Compound (SMILES): Oc1ccc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2n1
InChIKey: CDONPRYEWWPREK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 446.38, ALogP 5.23, HBA 5, HBD 1, PSA 48.83, QED 0.5
Compound (SMILES): COc1cc(OC)cc(OCCCNc2nc(N)nc(O)c2N=O)c1
InChIKey: WGFQHVGQLDHRRT-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacteria
UniProt: P0AC13
Assay: Inhibition of Escherichia coli DHPS
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 349.35, ALogP 2.06, HBA 10, HBD 3, PSA 141.18, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NCc3cc(=O)oc4cc(Cl)ccc34)cc2)cc1
InChIKey: UYFOIGGSIBWQGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 519.99, ALogP 3.51, HBA 7, HBD 3, PSA 148.57, QED 0.32
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@@H](N)CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1cc2ccccc2[nH]1)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RBRHXWRGPSTXRX-YRVFCXMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Compound was tested for the inhibition of specific binding of [125I]bolton Hunter CCK-8 to Cholecystokinin type B receptor in mouse cerebral cortex
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1143.29
Compound (SMILES): COC(=O)[C@@]1(NC(=O)[C@@](C)(Cc2c[nH]c3ccccc23)NC(=O)OC2C3CC4CC(C3)CC2C4)C[C@H]1c1ccccc1
InChIKey: DPVZHFIPHSKDON-SOYPVBBKSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Compound was tested for the inhibition of specific binding of [125I]bolton Hunter CCK-8 to Cholecystokinin type B receptor in mouse cerebral cortex
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 569.7, ALogP 5.24, HBA 5, HBD 3, PSA 109.52, QED 0.32
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N\S(=O)(=O)c1ccc(NCc2cc(=O)oc3cc(Cl)ccc23)cc1
InChIKey: HRVAZKKEGJGZOW-MOHJPFBDSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 542.02, ALogP 1.79, HBA 10, HBD 2, PSA 166.72, QED 0.35
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N(C)CC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCC(N)=O)NC1=O
InChIKey: ZGKAXGDFSYRHCZ-ZUXDTPPXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Compound was evaluated for its dissociation constant (Kd) to rat kidney Vasopressin V2 receptor
Measurement: Kd = 421 nM (pChEMBL 6.380000114440918)
Descriptors: MW 994.17, ALogP -4.18, HBA 14, HBD 12, PSA 411.89, QED 0.03
Compound (SMILES): O=C(/C=C/CN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: OSPPRPYKZVTICX-OWOJBTEDSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: In vitro inhibition of recombinant HIV-2 protease expressed in Escherichia coli strain X90
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 373.86, ALogP 4.2, HBA 3, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)CN1CCOCC1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: QJKJCESDRQCAFS-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 580.66, ALogP 2.29, HBA 9, HBD 1, PSA 113.27, QED 0.34
Compound (SMILES): COc1ccc(C(=O)N[C@H](C)C(=O)N2CCN(CCCOc3ccc(-c4noc(CC5CCCC5)n4)c(F)c3)CC2)cc1
InChIKey: ORJPRSWEDMEHOZ-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 593.7, ALogP 4.35, HBA 8, HBD 1, PSA 110.03, QED 0.31
Compound (SMILES): CCC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: OCTYTQGIVYXEDP-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 515.63, ALogP 3.44, HBA 7, HBD 1, PSA 100.8, QED 0.46
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)C(F)(F)F
InChIKey: UHSWPGILSIWNHC-NUEKZKHPSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B sialidase (Victoria)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.42, ALogP 1.21, HBA 5, HBD 3, PSA 121.96, QED 0.56
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)C1CC1
InChIKey: RVJGZMJRZCICFV-QXAKKESOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B sialidase (Victoria)
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 415.49, ALogP 1.06, HBA 5, HBD 3, PSA 121.96, QED 0.55
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NCc3cc(=O)oc4cc(Cl)ccc34)cc2)s1
InChIKey: JEPQZPNWWIREEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned Carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 527.99, ALogP 2.36, HBA 10, HBD 3, PSA 174.35, QED 0.3
Compound (SMILES): CCCN(CCc1ccccc1)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)CC
InChIKey: QONGHRWGVXIVSE-KFKAGJAMSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B sialidase (Victoria)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 403.48, ALogP 1.06, HBA 5, HBD 3, PSA 121.96, QED 0.57
Compound (SMILES): CC(C)CCC(=O)N[C@H](C)C(=O)N1CCCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: NPOXRVVTJDQJOG-HSZRJFAPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 571.74, ALogP 4.85, HBA 7, HBD 1, PSA 100.8, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NS(C)(=O)=O
InChIKey: APKYSPQZGHGNAC-MVWJERBFSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B sialidase (Victoria)
Measurement: IC50 = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 363.44, ALogP -0.75, HBA 6, HBD 3, PSA 139.03, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1F)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: JCVAZIMPWSIVFG-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 581.66, ALogP 4.48, HBA 7, HBD 1, PSA 100.8, QED 0.33
Compound (SMILES): CC(C)C(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: CTWIZXQDVKXBFA-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 529.66, ALogP 3.68, HBA 7, HBD 1, PSA 100.8, QED 0.44
Compound (SMILES): COc1cc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)cc(OC)c1OCc1ccc(C(C)C)cc1
InChIKey: ZGRAABYQGYPWLS-CCVNUDIWSA-N
Target: Pituitary adenylate cyclase-activating polypeptide type I receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41586
Assay: Displacement of [125I]PACAP27 from PAC1R expressed in HEK293f cells
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 482.96, ALogP 5.53, HBA 6, HBD 2, PSA 89.38, QED 0.31
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(=O)C(F)(F)F
InChIKey: JIDKYDTZYFDAFZ-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B sialidase (Victoria)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 381.35, ALogP 0.38, HBA 5, HBD 3, PSA 121.96, QED 0.59
Compound (SMILES): C[C@@H](NC(=O)c1cccc(OC(F)(F)F)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: FFVMTDCXKSOZPZ-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 647.67, ALogP 5.24, HBA 8, HBD 1, PSA 110.03, QED 0.21
Compound (SMILES): C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: OWGVLIJULMCHQR-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 631.67, ALogP 5.36, HBA 7, HBD 1, PSA 100.8, QED 0.22
Compound (SMILES): CC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: WFYIZCUPTDWCAS-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 501.6, ALogP 3.05, HBA 7, HBD 1, PSA 100.8, QED 0.5
Compound (SMILES): CC(C)n1cc2c3c(cccc31)C1=C[C@@H](CO)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: IIAPQWLHLDVEQN-UYFMFTGMSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity of compound towards 5-hydroxytryptamine 1B receptor in isolated guinea-pig iliac artery
Measurement: Kd = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 296.41, ALogP 3.08, HBA 3, HBD 1, PSA 28.4, QED 0.92
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C=C(CO)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: QPFFQZDRVXHLLG-VQAQLOKVSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity of compound towards 5-hydroxytryptamine 1B receptor in isolated guinea-pig iliac artery
Measurement: Kd = 851.14 nM (pChEMBL 6.070000171661377)
Descriptors: MW 296.41, ALogP 3.09, HBA 3, HBD 1, PSA 28.4, QED 0.86
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O
InChIKey: YLEARPUNMCCKMP-DOFZRALJSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of fatty acid amide hydrolase; range = 4.1-7 uM
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 361.53, ALogP 5.33, HBA 2, HBD 2, PSA 66.4, QED 0.29
Compound (SMILES): CC(C)CC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: NIBAIPSQQLCTGH-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 543.68, ALogP 4.07, HBA 7, HBD 1, PSA 100.8, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)c1ccccc1Cl)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: XNRKYLJLDJVTPO-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 598.12, ALogP 4.99, HBA 7, HBD 1, PSA 100.8, QED 0.31
Compound (SMILES): C[C@@H](NC(=O)c1ccc(F)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: JDMGMTPOIHYIKK-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 581.66, ALogP 4.48, HBA 7, HBD 1, PSA 100.8, QED 0.33
Compound (SMILES): C[C@@H](NC(=O)c1cccc(F)c1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: GOPBYLBBVXWEQA-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 581.66, ALogP 4.48, HBA 7, HBD 1, PSA 100.8, QED 0.33
Compound (SMILES): CC(C)n1cc2c3c(cccc31)[C@H]1C[C@@H](CO)CN(C)[C@@H]1C2.O=C(O)/C=C\C(=O)O
InChIKey: ZBIWYBLFDZSFOF-ZAJAPVNPSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity of compound towards 5-hydroxytryptamine 1B receptor in isolated guinea-pig iliac artery
Measurement: Kd = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 298.43, ALogP 3.17, HBA 3, HBD 1, PSA 28.4, QED 0.92
Compound (SMILES): NC1=NCCCO1
InChIKey: VPVZSRIIAONGMU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Endothelial nitric oxide synthase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 100.12, ALogP -0.28, HBA 3, HBD 1, PSA 47.61, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)c1cccs1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: IXXJRACDUQTBHS-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 563.66, ALogP 4.34, HBA 8, HBD 1, PSA 100.8, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(-c4cccnc4)n3)c(F)c2)CC1
InChIKey: ONAMUDSFWTZGEO-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 562.6, ALogP 3.65, HBA 9, HBD 1, PSA 126.83, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1
InChIKey: UTZKLFQVMQRYFM-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 525.58, ALogP 3.47, HBA 8, HBD 1, PSA 113.94, QED 0.4
Compound (SMILES): C[C@@H](NC(=O)c1cnccn1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: HFRQKDTUHISGPA-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 559.6, ALogP 3.06, HBA 9, HBD 1, PSA 126.58, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cccnc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: AZSDBZCRHARECA-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 558.61, ALogP 3.67, HBA 8, HBD 1, PSA 113.69, QED 0.29
Compound (SMILES): Nc1nc(NCCCOc2ccc(C(=O)O)cc2)c(N=O)c(=O)[nH]1
InChIKey: DEMFGJNJURCTNT-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) after 30 mins
Measurement: IC50 = 19300 nM (pChEMBL 4.710000038146973)
Descriptors: MW 333.3, ALogP 1.33, HBA 8, HBD 4, PSA 159.76, QED 0.42
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C(C)(C)C)n3)c(F)c2)CC1
InChIKey: YXNYGXZXGFWKFT-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 541.62, ALogP 3.89, HBA 8, HBD 1, PSA 113.94, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1
InChIKey: DVXRJFOKQIUYRM-QGZVFWFLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 511.55, ALogP 3.08, HBA 8, HBD 1, PSA 113.94, QED 0.41
Compound (SMILES): CC(C)c1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: AKFRORBIZCPZBM-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 527.6, ALogP 3.71, HBA 8, HBD 1, PSA 113.94, QED 0.4
Compound (SMILES): C[C@@H](N)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CC4)n3)c(F)c2)CC1
InChIKey: OBKMYAMPHHPHRG-OAHLLOKOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 431.51, ALogP 2.4, HBA 7, HBD 1, PSA 97.72, QED 0.64