lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3sccc3Cl)CC2)cc1
InChIKey: FFIKBIOXICZKHW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.04, ALogP 5.39, HBA 5, HBD 0, PSA 49.85, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: IWJGMNXHWPYORN-XPLDUGHQSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP2 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 390.57, ALogP 2.74, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccncc3)CC2)cc1
InChIKey: NQWIESOLCWAUTM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 423.56, ALogP 4.07, HBA 5, HBD 0, PSA 62.74, QED 0.4
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccc(C)s3)CC2)cc1
InChIKey: VJAQRKGFVIGFJD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 442.63, ALogP 5.05, HBA 5, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccccn4)CC3)c2)cc1
InChIKey: WCHWFNCOZFCZSO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 348.42, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CC(=O)Oc1cccc2c1c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3c(OC(C)=O)cccc3n1C)n2C
InChIKey: AURYYBJWNGTKQC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 678.79, ALogP 7.82, HBA 10, HBD 2, PSA 120.66, QED 0.09
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3c(Cl)cccc3n2C)c(C(=O)Nc2ccccc2)c2c(Cl)cccc21
InChIKey: BLTLMFALRUNXKG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 631.61, ALogP 9.28, HBA 6, HBD 2, PSA 68.06, QED 0.17
Compound (SMILES): COc1cccc2c1c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3c(OC)cccc3n1C)n2C
InChIKey: MCAHNIWHTWDORH-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.77, ALogP 7.99, HBA 8, HBD 2, PSA 86.52, QED 0.16
Compound (SMILES): CN[C@@H](C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1)C(C)C
InChIKey: XSLVAIIZNFBGBI-OAQYLSRUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 401.55, ALogP 2.44, HBA 5, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): c1ccc2c(c1)nc(N1CCNCC1)n2C1CC1
InChIKey: FMLVXBNJACPTIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 242.33, ALogP 1.78, HBA 4, HBD 1, PSA 33.09, QED 0.87
Compound (SMILES): CCCn1c(N2CCNCC2)nc2ccccc21
InChIKey: XDHIOZBDJAHMKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 244.34, ALogP 1.86, HBA 4, HBD 1, PSA 33.09, QED 0.89
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3cccc(C)c3)cc2)CC1
InChIKey: CHEGJFNZXABNBU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 410.51, ALogP 3.77, HBA 5, HBD 0, PSA 59.08, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1
InChIKey: VMZMMCADYHQFBW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 452.6, ALogP 4.76, HBA 5, HBD 0, PSA 59.08, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(OC)cc3)cc2)CC1
InChIKey: NQLCAHXYVYXKBG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 426.51, ALogP 3.47, HBA 6, HBD 0, PSA 68.31, QED 0.45
Compound (SMILES): Cn1c(SSCc2ccccc2)c(C(=O)Nc2ccccc2)c2ccccc21
InChIKey: KFXYCDPZWVGSPZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.56, ALogP 6.37, HBA 4, HBD 1, PSA 34.03, QED 0.38
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: XIDMFZPTPXURCO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 74.13 nM (pChEMBL 7.130000114440918)
Descriptors: MW 428.6, ALogP 4.74, HBA 5, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)N4CCOCC4)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YYHIIRGQRSUJIF-NOZRDPDXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 533.59, ALogP 2.39, HBA 7, HBD 3, PSA 133.33, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)C(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: VOKDMWUXBXSQQZ-VWNXMTODSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 504.59, ALogP 3.51, HBA 6, HBD 3, PSA 120.86, QED 0.33
Compound (SMILES): CCCCOC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: RGHQIKPHUVHVFH-NOZRDPDXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 1627 nM (pChEMBL 5.789000034332275)
Descriptors: MW 520.59, ALogP 3.88, HBA 7, HBD 3, PSA 130.09, QED 0.21
Compound (SMILES): COc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(OC)cc4n3C)n(C)c2c1
InChIKey: RDOOVEMEWGTJTD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 622.77, ALogP 7.99, HBA 8, HBD 2, PSA 86.52, QED 0.16
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: UAFWEWMUOVIYPG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 1778.28 nM (pChEMBL 5.75)
Descriptors: MW 386.54, ALogP 3.77, HBA 4, HBD 0, PSA 49.85, QED 0.43
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)C(C)C)CC2)cc1
InChIKey: UVFIYINSVIEJKT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 388.55, ALogP 4.02, HBA 4, HBD 0, PSA 49.85, QED 0.42
Compound (SMILES): N[C@H](Cc1cc2ccccc2s1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: DRCFWAFIBAFOCV-RUZDIDTESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 4365.16 nM (pChEMBL 5.360000133514404)
Descriptors: MW 491.66, ALogP 3.98, HBA 6, HBD 1, PSA 75.87, QED 0.34
Compound (SMILES): N[C@H](Cc1cccc2ccccc12)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: BWVYMOZIPOAYMY-MUUNZHRXSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 485.63, ALogP 3.92, HBA 5, HBD 1, PSA 75.87, QED 0.35
Compound (SMILES): O=C1C[C@@H](N2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)CC2)N1
InChIKey: FDVYBGCVXDDGND-GOSISDBHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 1.51, HBA 5, HBD 1, PSA 61.88, QED 0.43
Compound (SMILES): c1ccc2c(c1)OCc1c(N3CCNCC3)nc3ccccc3c1-2
InChIKey: UUHGENRJAPGWMG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect of compound on Serotonin transporter uptake from rat cortex using [3H]citalopram as radioligand
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 317.39, ALogP 3.2, HBA 4, HBD 1, PSA 37.39, QED 0.75
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(C(=O)[C@@H]3CCN3)CC2)cc1)C1CC1
InChIKey: KMEARAZYHMRMGA-IBGZPJMESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 371.48, ALogP 1.55, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)/C=C/c3cccnc3)cc2)CC1
InChIKey: OHFUDGRGQOZMIF-IZZDOVSWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 423.51, ALogP 3.52, HBA 6, HBD 0, PSA 71.97, QED 0.35
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)CCC)CC2)cc1
InChIKey: AWRHPMGJQNISSW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 388.55, ALogP 4.16, HBA 4, HBD 0, PSA 49.85, QED 0.4
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3cccc(F)c3F)cc2)CC1
InChIKey: GNMIPEYDMWERLO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 432.47, ALogP 3.74, HBA 5, HBD 0, PSA 59.08, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(F)cc3)cc2)CC1
InChIKey: JAUZYQXKUMRTOO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 414.48, ALogP 3.6, HBA 5, HBD 0, PSA 59.08, QED 0.49
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)N3CCCC3)CC2)cc1
InChIKey: BHZVLTKKVOPLTE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 415.58, ALogP 4.05, HBA 4, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): N[C@H](Cc1nccs1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: OBMUCKQULKBRME-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 442.59, ALogP 2.22, HBA 7, HBD 1, PSA 88.76, QED 0.45
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: MYYDLAXWFPHASV-XMMPIXPASA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 453.56, ALogP 2.9, HBA 5, HBD 1, PSA 75.87, QED 0.44
Compound (SMILES): N[C@H](Cc1ccsc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: AXEYQIQVIRZLKE-JOCHJYFZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 9772.37 nM (pChEMBL 5.010000228881836)
Descriptors: MW 441.6, ALogP 2.82, HBA 6, HBD 1, PSA 75.87, QED 0.45
Compound (SMILES): c1cnc(N2CCN(Cc3cccc4c3-c3ccccc3C4)CC2)nc1
InChIKey: GARRNCFUWHSEJV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 342.45, ALogP 3.37, HBA 4, HBD 0, PSA 32.26, QED 0.57
Compound (SMILES): O=C(c1ccccc1)c1cccc(NC(=O)[C@@H]2CSC(c3cccnc3)N2)c1
InChIKey: GODKDFFNZRYHBY-YDNXMHBPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of [3H]PAF binding to rabbit platelet membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 389.48, ALogP 3.65, HBA 5, HBD 2, PSA 71.09, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: KIUNCIUUHAZFFW-HSZRJFAPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 485.63, ALogP 3.59, HBA 6, HBD 0, PSA 79.39, QED 0.41
Compound (SMILES): Fc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIKey: MZCVVBNYRQNALN-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 348.42, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): C[C@@H](CN)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: IPWACKIXHGZBDD-INIZCTEOSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.5, ALogP 1.79, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): C[C@H](CN)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: IPWACKIXHGZBDD-MRXNPFEDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 373.5, ALogP 1.79, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): CC[C@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: JOFVFDZMGRFHQG-IBGZPJMESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 373.5, ALogP 1.93, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)NCC)CC2)cc1
InChIKey: TWDZILVPGOSJTO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.54, ALogP 3.57, HBA 4, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(C#N)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(C#N)ccc21
InChIKey: MJGOASKYDRKUGY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 612.74, ALogP 7.72, HBA 8, HBD 2, PSA 115.64, QED 0.18
Compound (SMILES): Cn1c(SSc2c(C(=O)Nc3ccccc3)c3cc(C(F)(F)F)ccc3n2C)c(C(=O)Nc2ccccc2)c2cc(C(F)(F)F)ccc21
InChIKey: HSEZITPLLAUQOF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 698.71, ALogP 10.01, HBA 6, HBD 2, PSA 68.06, QED 0.13
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: ALQYYBXQKWSMNS-HHHXNRCGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 535.69, ALogP 4.33, HBA 6, HBD 1, PSA 88.18, QED 0.34
Compound (SMILES): Fc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: GVYUEZFLXAHJAB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 348.43, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): COc1c2c(cc3ccccc13)CCC(N)C2
InChIKey: XZOPIEFNQZTGHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in rat striatal membranes using [3H]5-HT as radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 227.31, ALogP 2.66, HBA 2, HBD 1, PSA 35.25, QED 0.81
Compound (SMILES): CCCN(CCC)C1CCc2c(c(OC)cc3ccccc23)C1
InChIKey: MUEGVWHHRZIEKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in rat striatal membranes using [3H]5-HT as radioligand
Measurement: Ki = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.47, ALogP 4.83, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCN(CCC)C1CCc2c(C)ccc(O)c2C1
InChIKey: BNMXVEWINKAJLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in rat striatal membranes using [3H]5-HT as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.41, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: GNPGYSPKCSSKDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(C(=O)[C@H]3CCCN3)CC2)cc1)C1CC1
InChIKey: JZOQPCYGADPKSS-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 37153.52 nM (pChEMBL 4.429999828338623)
Descriptors: MW 385.51, ALogP 1.94, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): N[C@H](CCc1ccccc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: VCYFASOCVKPRSB-RUZDIDTESA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 449.6, ALogP 3.15, HBA 5, HBD 1, PSA 75.87, QED 0.42
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: KPYPLDPMBWPEBO-BTJKTKAUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 339.48, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(C(=O)C[C@H]3CCCN3)CC2)cc1)C1CC1
InChIKey: ABEZUHIZVKNNOT-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 399.54, ALogP 2.33, HBA 5, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CSCCCCC(=O)O
InChIKey: CWUOLAUUOCLFCW-ZVBMZXMJSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): Cc1cc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]2O)ccc1O
InChIKey: RVZYLDOSYAWBKP-CNMKTADYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Affinity for mouse Prostanoid EP2 receptor expressed in CHO cells
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 422.95, ALogP 3.97, HBA 4, HBD 4, PSA 97.99, QED 0.26
Compound (SMILES): CCCN(CCC)C1CCc2c(C)ccc(OC)c2C1
InChIKey: ALBKVCFLVIPHKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in rat striatal membranes using [3H]5-HT as radioligand
Measurement: Ki = 575 nM (pChEMBL 6.239999771118164)
Descriptors: MW 275.44, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCCN(CCC)C1CCc2cc3ccccc3c(O)c2C1
InChIKey: TXKDLYBWCJNMHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-hydroxytryptamine 1B receptor in rat striatal membranes using [3H]5-HT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 297.44, ALogP 4.52, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc32)c2cc(O)c(O)cc21
InChIKey: POFMQEVZKZVAPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Kd value against HIV-1 integrase; Range 4-15 uM
Measurement: Kd < 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 340.42, ALogP 4.16, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)c4ccccc4)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OWZWNKSSYNZLEH-VPUSJEBWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibition of Matrix metalloprotease-1.
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 524.58, ALogP 3.78, HBA 6, HBD 3, PSA 120.86, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: VEFKMPXOOGXXSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 2.8, HBA 4, HBD 1, PSA 33.09, QED 0.81
Compound (SMILES): COc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: MNVXJRRRFDLIDB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity to cloned human Dopamine receptor D3 expressed in CHO cells by [3H]spiperone displacement.
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 360.46, ALogP 3.47, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): COc1cccc2c1nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: XJFVRGTXVRPNMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(I)c(O)cc32)c2cc(O)c(I)cc21
InChIKey: WAPOQQAKVDHZNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of strand -transfer (ST) activity in the presence of Mn2+
Measurement: IC50 = 3120 nM (pChEMBL 5.510000228881836)
Descriptors: MW 560.21, ALogP 5.96, HBA 2, HBD 2, PSA 40.46, QED 0.39
Compound (SMILES): CCC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: ZRMVWXJDKQRJLR-HXUWFJFHSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 387.52, ALogP 2.32, HBA 5, HBD 1, PSA 75.87, QED 0.49
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](Cc3ccncc3)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: VTWBFMFJUOTCOL-NDEPHWFRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 566.74, ALogP 4.89, HBA 7, HBD 1, PSA 101.07, QED 0.26
Compound (SMILES): c1ccc2c(c1)CCc1c(N3CCNCC3)nc3ccccc3c1-2
InChIKey: MBYSZSSLCHLOCQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Effect of compound on Serotonin transporter uptake from rat cortex using [3H]citalopram as radioligand
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 315.42, ALogP 3.41, HBA 3, HBD 1, PSA 28.16, QED 0.75
Compound (SMILES): CN(C)CCSc1nc2ccccc2c2c1CCOc1ccccc1-2
InChIKey: RBSAECWKODMNRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for their binding affinity towards 5-hydroxytryptamine 1B receptor from rat striatum using [3H]5-HT as radioligand
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 350.49, ALogP 4.49, HBA 4, HBD 0, PSA 25.36, QED 0.65
Compound (SMILES): COc1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: PUCIJQFBXXTCMC-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma-2 receptor in rat liver membranes after 180 mins by scintillation counting method
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 321.46, ALogP 4.57, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): O=C(CCc1c(SSc2[nH]c3ccccc3c2CCC(=O)NCc2ccccc2)[nH]c2ccccc12)NCc1ccccc1
InChIKey: JIEAIEPFEUNUQF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of the tyrosine kinase activity of the product encoded by pp60 v-src.
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 618.83, ALogP 7.95, HBA 4, HBD 4, PSA 89.78, QED 0.1
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: RDAXAGXJSCEYLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 3.15, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): c1ccc2c(c1)nc(N1CCNCC1)c1oc3ccccc3c12
InChIKey: QHAKQBRGFNJPJC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: The compound was tested for their binding affinity towards 5-hydroxytryptamine 1B receptor from rat striatum using [3H]5-HT as radioligand.
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 303.37, ALogP 3.54, HBA 4, HBD 1, PSA 41.3, QED 0.58
Compound (SMILES): Oc1ccc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1
InChIKey: HLYAGHNCWJSUKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was evaluated in vitro by displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor on rat cortical membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.2, HBA 5, HBD 2, PSA 53.32, QED 0.78
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc(NC(=N)N)cc2)c1O
InChIKey: HOUDNYGGJUAPIS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Activation of tissue plasminogen
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 284.32, ALogP 2.26, HBA 3, HBD 5, PSA 111.23, QED 0.44
Compound (SMILES): Cc1cc(=O)n(C)c2ccccc12
InChIKey: CEONKCOBRZOYJS-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human quinone reductase 2 expressed in Escherichia coli BL21(DE3) incubated at 23 degC by MTT assay
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 173.21, ALogP 1.85, HBA 2, HBD 0, PSA 22, QED 0.6
Compound (SMILES): CCOP(=O)(N[C@@H](CC(C)C)C(=O)NO)c1ccc(OC)cc1
InChIKey: KTCRMROJXXSPQJ-JRQMZCAUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 344.35, ALogP 2.06, HBA 5, HBD 3, PSA 96.89, QED 0.36
Compound (SMILES): CCOP(=O)(N[C@H](CC(C)C)C(=O)NO)c1ccc(OC)cc1
InChIKey: KTCRMROJXXSPQJ-PDNQZYNLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human Matrix metalloprotease-1
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 344.35, ALogP 2.06, HBA 5, HBD 3, PSA 96.89, QED 0.36
Compound (SMILES): CC(C)(C)C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: LYZKHJXQSGMRGZ-OAQYLSRUSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards Histamine H1 receptor of human membranes.
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 415.58, ALogP 2.96, HBA 5, HBD 1, PSA 75.87, QED 0.5
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3c[nH]cn3)CC2)cc1
InChIKey: IVCVMDSHKKVJIF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for the human Histamine H1 Receptor
Measurement: Ki = 524.81 nM (pChEMBL 6.28000020980835)
Descriptors: MW 412.53, ALogP 3.4, HBA 5, HBD 1, PSA 78.53, QED 0.45
Compound (SMILES): Cc1cccc2c1c(C(=O)Nc1ccccc1)c(SSc1c(C(=O)Nc3ccccc3)c3c(C)cccc3n1C)n2C
InChIKey: LDDNNZKKMXSXPS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine phosphorylation activity of the pp60v-src tyrosine kinase, protein from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 590.77, ALogP 8.59, HBA 6, HBD 2, PSA 68.06, QED 0.18
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-HNNXBMFYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIKey: FUDPGCHBEDGBSA-HMBFSZGFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: 50% effective concentration required to inhibit Human Rhinovirus 2 Protease 3C
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 418.88, ALogP 2.25, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): COc1ccc2c(c1)Nc1ccccc1S2
InChIKey: DLYKFPHPBCTAKD-UHFFFAOYSA-N
Target: NADPH oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5S8
Assay: PUBCHEM_BIOASSAY: Late-stage luminescence-based cell-based dose response assay to identify inhibitors of NADPH oxidase 1 (NOX1): Purchased analogs. (Class of assay: confirmatory) [Related pubchem assays: 2752 (Primary screen (NOX1 inhibitors, synthesized analogs set 2)), 2532 (Dose response (NOX1 inhibitors, HEK/293 cells)), 2664 (Primary screen (NOX1 inhibitors, synthesized analogs)), 1792 (Primary Screen (NOX1 inhibitors)), 2556 (Counterscreen (Xanthine oxidase inhibitors)), 2538 (Dose response screen (NOX1 inhibitors)), 1796 (Summary AID (NOX1 inhibitors)), 2773 (Primary screen (NOX1 inhibitors, synthesized analogs set 3)), 2545 (Confirmation screen (NOX1 inhibitors, HEK/293 cells)), 2539 (Counterscreen (NOX2, NOX3, NOX4 inhibitors)), 2541 (Confirmation screen (NOX1 inhibitors)), 1823 (Counterscreen (luminal))]
Measurement: IC50 = 912.7 nM (pChEMBL 6.039999961853027)
Descriptors: MW 229.3, ALogP 3.9, HBA 3, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)OCc3ccccc3CC(F)(F)F)CC2)cc1
InChIKey: ASUWZCFQGVUVGX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of geranylgeranylation of the C-terminal CAAX sequence of Rap 1a in PSN-1 cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 497.52, ALogP 4.36, HBA 6, HBD 0, PSA 74.39, QED 0.49
Compound (SMILES): N#Cc1ccc(Cn2cncc2CN2CCN(C(=O)OCc3ccccc3OC(F)(F)F)CC2)cc1
InChIKey: WARZQQRPINBDAJ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of geranylgeranylation of the C-terminal CAAX sequence of Rap 1a in PSN-1 cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 499.49, ALogP 4.16, HBA 7, HBD 0, PSA 83.62, QED 0.49
Compound (SMILES): Cc1ncc(CN2CCN(C(=O)OCc3ccccc3OC(F)(F)F)CC2)n1Cc1ccc(C#N)cc1
InChIKey: NKNMRYCDVOOEKZ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of geranylgeranylation of C-terminal CAAX sequence of Rap 1a in PSN-1 cells
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 513.52, ALogP 4.46, HBA 7, HBD 0, PSA 83.62, QED 0.46
Compound (SMILES): CCOc1ccccc1COC(=O)N1CCN(Cc2cncn2Cc2ccc(C#N)cc2)CC1
InChIKey: QOTXVDPQOVHXPX-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of geranylgeranylation of the C-terminal CAAX sequence of Rap 1a in PSN-1 cells
Measurement: EC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 459.55, ALogP 3.66, HBA 7, HBD 0, PSA 83.62, QED 0.51
Compound (SMILES): COCc1ccccc1COC(=O)N1CCN(Cc2cnc(C)n2Cc2ccc(C#N)cc2)CC1
InChIKey: FISVBHHSQNPBPG-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of geranylgeranylation of C-terminal CAAX sequence of Rap 1a in PSN-1 cells
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 473.58, ALogP 3.71, HBA 7, HBD 0, PSA 83.62, QED 0.5
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3cc(Br)ccc3c21
InChIKey: NMFKDDRQSNVETB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinE (unknown origin)
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 404.22, ALogP 4.6, HBA 2, HBD 3, PSA 77.75, QED 0.33
Compound (SMILES): CC(=O)N(CCCNc1c2c(nc3ccccc13)CCCC2)CCCNc1c2ccccc2nc2ccccc12
InChIKey: CCDMRUKANUNSOS-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human butyrylcholinesterase
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 531.7, ALogP 6.97, HBA 5, HBD 2, PSA 70.15, QED 0.15
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: WRJTZUWGNKJTID-NRSZHQCHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 563.73, ALogP 2.23, HBA 7, HBD 4, PSA 155.8, QED 0.11
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1cccc(C(=N)N)c1)C(=O)c1nc2ccccc2s1
InChIKey: ITGDBUIAXWXUNV-CYXNTTPDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 582.73, ALogP 3.31, HBA 7, HBD 4, PSA 141.27, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C[C@@H]1CCCN(C(=N)N)C1)C(=O)c1nc2ccccc2s1
InChIKey: MBYFRIIYXOHOAM-CGBRIMPHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 589.77, ALogP 2.78, HBA 7, HBD 4, PSA 144.51, QED 0.16
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(O)cc2s1
InChIKey: VYEGWKYQXSFSSO-PDQYLBCOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 565.7, ALogP 1.54, HBA 8, HBD 5, PSA 176.03, QED 0.1
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Oc4ccc(Cl)cc4)cc3)nc2c1
InChIKey: UXGJAOIJSROTTN-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 363.8, ALogP 4.77, HBA 3, HBD 2, PSA 81, QED 0.55
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: ROBNYGIENQUWRE-NRSZHQCHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 577.71, ALogP 1.76, HBA 7, HBD 4, PSA 172.87, QED 0.11
Compound (SMILES): CCOC(=O)c1csc(C(=O)C(CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)NC)n1
InChIKey: LPKAGHKXANUXHY-FQRLBTLJSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 571.7, ALogP 0.86, HBA 9, HBD 4, PSA 182.1, QED 0.08
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1cc2ccccc2s1
InChIKey: KVEKZKVOVRZPMP-NRSZHQCHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 548.71, ALogP 2.44, HBA 6, HBD 4, PSA 142.91, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: QRBIRSCLEVEODD-VSKRKVRLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 549.7, ALogP 1.84, HBA 7, HBD 4, PSA 155.8, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(F)cc2s1
InChIKey: AHPOLLQLTFYHDQ-PDQYLBCOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 567.69, ALogP 1.98, HBA 7, HBD 4, PSA 155.8, QED 0.11
Compound (SMILES): C[C@@](N)(Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2s1
InChIKey: PSMQXPWUXHJZAF-YKEXGYIXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 549.7, ALogP 1.97, HBA 7, HBD 4, PSA 169.79, QED 0.12
Compound (SMILES): CN(CCCNc1c2c(nc3ccccc13)CCCC2)CCCSc1c2c(nc3ccccc13)CCCC2
InChIKey: IIQODJRESHGVGO-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Dissociation constant for inhibition of equine Butyrylcholinesterase (BuChE)
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 524.78, ALogP 7.46, HBA 5, HBD 1, PSA 41.05, QED 0.17
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2c(s1)CCCC2
InChIKey: PACZQPQCHDGDJM-PDQYLBCOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 553.73, ALogP 1.56, HBA 7, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)c1nc2ccccc2s1
InChIKey: FDMCANZBBDCMIJ-ZRBLBEILSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 521.69, ALogP 2.91, HBA 7, HBD 3, PSA 117.42, QED 0.25
Compound (SMILES): c1ccc2c(NCCCCCNc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: NECDJQNRWSICKG-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9JKC1
Assay: Inhibition of rat serum BuChE
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 464.66, ALogP 7.23, HBA 4, HBD 2, PSA 49.84, QED 0.27
Compound (SMILES): N=C(N)NCCCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O)C(=O)c1nc2ccccc2s1
InChIKey: QZSLXLIHMHHPBJ-PDQYLBCOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 599.76, ALogP 2.23, HBA 8, HBD 6, PSA 190.6, QED 0.08
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(CO)cc2s1
InChIKey: JOZFYQFQVKXWOD-NRSZHQCHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 579.73, ALogP 1.33, HBA 8, HBD 5, PSA 176.03, QED 0.09
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-FSIIMWSLSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as production of p-nitrophenol at by spectrophotometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): Fc1ccc2c(c1)CC/C2=C/c1ccncc1
InChIKey: KVRYTKBSTLSXKC-XFXZXTDPSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 225.27, ALogP 3.71, HBA 1, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): Brc1ccc2c(c1)CC/C2=C/c1cccnc1
InChIKey: QWAFSKBCSGIDRF-WQLSENKSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 286.17, ALogP 4.33, HBA 1, HBD 0, PSA 12.89, QED 0.76
Compound (SMILES): COc1ccccc1NC(=O)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: UKGNFGQNYLRGJL-WPFOTENUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of eotaxin-induced chemotaxis of human eosinophils
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 453.6, ALogP 5.47, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): COc1ccc2cc1Oc1ccc(cc1)CC1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)cc3c1C(C2)N(C)CC3
InChIKey: WVTKBKWTSCPRNU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 622.76, ALogP 7.16, HBA 8, HBD 0, PSA 61.86, QED 0.24
Compound (SMILES): COc1ccc2c(c1)CC/C2=C\c1cccnc1
InChIKey: HVRLSDXXVKSVBR-UKTHLTGXSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: In vitro inhibitory concentration against human placental CYP19 incubated with 500 nM of substrate androstenedione in presence of the compound
Measurement: IC50 = 4310 nM (pChEMBL 5.369999885559082)
Descriptors: MW 237.3, ALogP 3.58, HBA 2, HBD 0, PSA 22.12, QED 0.8
Compound (SMILES): OC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-BGPJRJDNSA-N
Target: Epididymis-specific alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2E5
Assay: Inhibitory concentration against alpha-mannosidase of rat epididymis
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): OC[C@@H]1NC[C@H](O)[C@@H](O)[C@H]1O
InChIKey: LXBIFEVIBLOUGU-OMMKOOBNSA-N
Target: Glycogen debranching enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P35573
Assay: Inhibition of glycogen glycogen de-branching enzyme by HPLC
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.28
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1
InChIKey: DPKBODMBRLVNFI-NRSZHQCHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 532.65, ALogP 1.11, HBA 6, HBD 5, PSA 171.59, QED 0.1
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NC(CCCN=C(N)N)C(=O)c1nc2ccc(C(=O)O)cc2s1
InChIKey: XNPQCHOSZVJBHP-PDQYLBCOSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity against bovine trypsin
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 593.71, ALogP 1.54, HBA 8, HBD 5, PSA 193.1, QED 0.08