lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cl.Fc1ccc(CCCCN2CCc3ccccc3C2)cc1
InChIKey: ABCIREFWVKRPQQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 4284 nM (pChEMBL 5.369999885559082)
Descriptors: MW 283.39, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.Fc1ccc(SCCCN2CCc3ccccc3C2)cc1
InChIKey: FNLVWLRQYHPJGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 301.43, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cl.[O-][S+](CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIKey: SRFCBJJAFYPLSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 317.43, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccccc1
InChIKey: KAHXPONUPROIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 279.38, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: JPXQQLVVAAHNSC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 895 nM (pChEMBL 6.050000190734863)
Descriptors: MW 304.39, ALogP 3.58, HBA 3, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): NC(=O)c1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: HNPAUMYBQXZAJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 322.41, ALogP 2.81, HBA 3, HBD 1, PSA 63.4, QED 0.83
Compound (SMILES): COc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: SQGWMVXOYSHVTI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human SERT expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 2442 nM (pChEMBL 5.610000133514404)
Descriptors: MW 309.41, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(O)cc1
InChIKey: WTLKEIKBWCDFDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 10.23 nM (pChEMBL 7.989999771118164)
Descriptors: MW 295.38, ALogP 3.41, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: HKUPNFQZELWUIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 313.83, ALogP 4.36, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCC(CC)OC[C@@H]1CC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.O=P(O)(O)O
InChIKey: FOCBFIQHHFEIJX-ISAINBJYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/duck/Tsukuba/441/05(H11N9) neuraminidase N9 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 298.38, ALogP 1.05, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: XKZSLMACJIRKQZ-JHYUHGIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/duck/Tsukuba/441/05(H11N9) neuraminidase N9 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 697.3 nM (pChEMBL 6.159999847412109)
Descriptors: MW 415.45, ALogP -2.26, HBA 7, HBD 8, PSA 207.09, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)C2CC2)OC(C(=O)O)=C[C@@H]1NC(=N)N.O=C(O)C(F)(F)F
InChIKey: PJACZVKRCAPZRL-ZGVNSRHASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/duck/Tsukuba/441/05(H11N9) neuraminidase N9 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 32.89 nM (pChEMBL 7.480000019073486)
Descriptors: MW 399.4, ALogP -3.04, HBA 7, HBD 8, PSA 207.09, QED 0.15
Compound (SMILES): CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
InChIKey: MFEXYTURXUZOID-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.48, ALogP 3.32, HBA 9, HBD 0, PSA 90.44, QED 0.41
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: UHIDUYIMHIAFLH-DHZHZOJOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine iodide as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 364.49, ALogP 3.82, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2
InChIKey: AVKICTLBRHZUTM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 420.58, ALogP 4.05, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2
InChIKey: JEYKHDMZDCZJFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 455.03, ALogP 4.7, HBA 5, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2
InChIKey: FPLHVKDUVQOWKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 404.51, ALogP 3.58, HBA 5, HBD 1, PSA 61.61, QED 0.64
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1c[nH]c3ccccc13)CC2
InChIKey: IARMAQZFHNEVDV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 402.54, ALogP 3.92, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3o2)CC1
InChIKey: RILXDJGPJCVJME-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 424.93, ALogP 4.78, HBA 5, HBD 1, PSA 67.06, QED 0.45
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: ADUYXHYSTCIMEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 422.96, ALogP 5.12, HBA 3, HBD 2, PSA 56.82, QED 0.42
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: ZFSWQSIIELRIID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 386.95, ALogP 4.87, HBA 4, HBD 1, PSA 36.36, QED 0.68
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1nc2ccccc2s1
InChIKey: SSUWLLVOHMVUDK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D2 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 44.67 nM (pChEMBL 7.349999904632568)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): Cl.O=C(CCCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1nc2ccccc2s1
InChIKey: PCETXEVYTSSFMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 455.02, ALogP 5.82, HBA 5, HBD 1, PSA 53.43, QED 0.36
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCC2CCCCC2C1
InChIKey: RBFYBWMYGDMWMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 340.47, ALogP 3.57, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): c1ccc2c(c1)CCN(CCCCc1c[nH]c3ccccc13)C2
InChIKey: PVACCLSEBPABQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 304.44, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): Cl.Fc1ccc(CCCCN2CCc3ccccc3C2)cc1
InChIKey: ABCIREFWVKRPQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 283.39, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.Fc1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIKey: IGFGCXFWCJJKGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 285.36, ALogP 3.65, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.Fc1ccc(SCCCN2CCc3ccccc3C2)cc1
InChIKey: FNLVWLRQYHPJGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 301.43, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cl.[O-][S+](CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIKey: SRFCBJJAFYPLSS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 317.43, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccccc1
InChIKey: KAHXPONUPROIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 279.38, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: JPXQQLVVAAHNSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 304.39, ALogP 3.58, HBA 3, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): NC(=O)c1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: HNPAUMYBQXZAJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 322.41, ALogP 2.81, HBA 3, HBD 1, PSA 63.4, QED 0.83
Compound (SMILES): COc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: SQGWMVXOYSHVTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 309.41, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(O)cc1
InChIKey: WTLKEIKBWCDFDL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 295.38, ALogP 3.41, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: HKUPNFQZELWUIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 313.83, ALogP 4.36, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCC(CC)OC[C@@H]1CC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.O=P(O)(O)O
InChIKey: FOCBFIQHHFEIJX-ISAINBJYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase N1 V149I mutant activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 298.38, ALogP 1.05, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: XKZSLMACJIRKQZ-JHYUHGIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase N1 V149I mutant activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 751.55 nM (pChEMBL 6.119999885559082)
Descriptors: MW 415.45, ALogP -2.26, HBA 7, HBD 8, PSA 207.09, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)C2CC2)OC(C(=O)O)=C[C@@H]1NC(=N)N.O=C(O)C(F)(F)F
InChIKey: PJACZVKRCAPZRL-ZGVNSRHASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/California/04/2009(H1N1)) neuraminidase N1 V149I mutant activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 399.4, ALogP -3.04, HBA 7, HBD 8, PSA 207.09, QED 0.15
Compound (SMILES): CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
InChIKey: MFEXYTURXUZOID-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.48, ALogP 3.32, HBA 9, HBD 0, PSA 90.44, QED 0.41
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2
InChIKey: AVKICTLBRHZUTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 420.58, ALogP 4.05, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2
InChIKey: JEYKHDMZDCZJFI-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.03, ALogP 4.7, HBA 5, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2
InChIKey: FPLHVKDUVQOWKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 404.51, ALogP 3.58, HBA 5, HBD 1, PSA 61.61, QED 0.64
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1c[nH]c3ccccc13)CC2
InChIKey: IARMAQZFHNEVDV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 402.54, ALogP 3.92, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3o2)CC1
InChIKey: RILXDJGPJCVJME-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 831.76 nM (pChEMBL 6.079999923706055)
Descriptors: MW 424.93, ALogP 4.78, HBA 5, HBD 1, PSA 67.06, QED 0.45
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: ADUYXHYSTCIMEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 422.96, ALogP 5.12, HBA 3, HBD 2, PSA 56.82, QED 0.42
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CCN(CCCc2nc3ccccc3s2)CC1
InChIKey: ZFSWQSIIELRIID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 386.95, ALogP 4.87, HBA 4, HBD 1, PSA 36.36, QED 0.68
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1nc2ccccc2s1
InChIKey: SSUWLLVOHMVUDK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D3 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): Cl.O=C(CCCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1nc2ccccc2s1
InChIKey: PCETXEVYTSSFMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 455.02, ALogP 5.82, HBA 5, HBD 1, PSA 53.43, QED 0.36
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCC2CCCCC2C1
InChIKey: RBFYBWMYGDMWMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 340.47, ALogP 3.57, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): c1ccc2c(c1)CCN(CCCCc1c[nH]c3ccccc13)C2
InChIKey: PVACCLSEBPABQC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 304.44, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): Cl.Fc1ccc(CCCCN2CCc3ccccc3C2)cc1
InChIKey: ABCIREFWVKRPQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 283.39, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.Fc1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIKey: IGFGCXFWCJJKGG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 165.96 nM (pChEMBL 6.78000020980835)
Descriptors: MW 285.36, ALogP 3.65, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.Fc1ccc(SCCCN2CCc3ccccc3C2)cc1
InChIKey: FNLVWLRQYHPJGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 301.43, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cl.[O-][S+](CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIKey: SRFCBJJAFYPLSS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 426.58 nM (pChEMBL 6.369999885559082)
Descriptors: MW 317.43, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccccc1
InChIKey: KAHXPONUPROIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 279.38, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: JPXQQLVVAAHNSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 304.39, ALogP 3.58, HBA 3, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): NC(=O)c1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: HNPAUMYBQXZAJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 12.3 nM (pChEMBL 7.909999847412109)
Descriptors: MW 322.41, ALogP 2.81, HBA 3, HBD 1, PSA 63.4, QED 0.83
Compound (SMILES): COc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: SQGWMVXOYSHVTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 309.41, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(O)cc1
InChIKey: WTLKEIKBWCDFDL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 295.38, ALogP 3.41, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: HKUPNFQZELWUIO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]Mesulergine from rat 5-HT2C receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 2951.21 nM (pChEMBL 5.53000020980835)
Descriptors: MW 313.83, ALogP 4.36, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCC(CC)OC[C@@H]1CC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.O=P(O)(O)O
InChIKey: FOCBFIQHHFEIJX-ISAINBJYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Narita/1/2009(H1N1)) neuraminidase N1 V149I mutant activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 298.38, ALogP 1.05, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: XKZSLMACJIRKQZ-JHYUHGIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Narita/1/2009(H1N1)) neuraminidase N1 V149I mutant activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 830.3 nM (pChEMBL 6.079999923706055)
Descriptors: MW 415.45, ALogP -2.26, HBA 7, HBD 8, PSA 207.09, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)C2CC2)OC(C(=O)O)=C[C@@H]1NC(=N)N.O=C(O)C(F)(F)F
InChIKey: PJACZVKRCAPZRL-ZGVNSRHASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Narita/1/2009(H1N1)) neuraminidase N1 V149I mutant activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 29.44 nM (pChEMBL 7.53000020980835)
Descriptors: MW 399.4, ALogP -3.04, HBA 7, HBD 8, PSA 207.09, QED 0.15
Compound (SMILES): CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
InChIKey: MFEXYTURXUZOID-UHFFFAOYSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of ECK (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.48, ALogP 3.32, HBA 9, HBD 0, PSA 90.44, QED 0.41
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2
InChIKey: AVKICTLBRHZUTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 420.58, ALogP 4.05, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2
InChIKey: JEYKHDMZDCZJFI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 455.03, ALogP 4.7, HBA 5, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2
InChIKey: FPLHVKDUVQOWKV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 404.51, ALogP 3.58, HBA 5, HBD 1, PSA 61.61, QED 0.64
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1c[nH]c3ccccc13)CC2
InChIKey: IARMAQZFHNEVDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 402.54, ALogP 3.92, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3o2)CC1
InChIKey: RILXDJGPJCVJME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 424.93, ALogP 4.78, HBA 5, HBD 1, PSA 67.06, QED 0.45
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: ADUYXHYSTCIMEO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 422.96, ALogP 5.12, HBA 3, HBD 2, PSA 56.82, QED 0.42
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1nc2ccccc2s1
InChIKey: SSUWLLVOHMVUDK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human recombinant dopamine D4 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): Cl.O=C(CCCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1nc2ccccc2s1
InChIKey: PCETXEVYTSSFMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]Citalopram from human recombinant SERT incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 455.02, ALogP 5.82, HBA 5, HBD 1, PSA 53.43, QED 0.36
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCC2CCCCC2C1
InChIKey: RBFYBWMYGDMWMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.47, ALogP 3.57, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): c1ccc2c(c1)CCN(CCCCc1c[nH]c3ccccc13)C2
InChIKey: PVACCLSEBPABQC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 467.74 nM (pChEMBL 6.329999923706055)
Descriptors: MW 304.44, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): Cl.Fc1ccc(CCCCN2CCc3ccccc3C2)cc1
InChIKey: ABCIREFWVKRPQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 283.39, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.Fc1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIKey: IGFGCXFWCJJKGG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat D4 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 285.36, ALogP 3.65, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.Fc1ccc(SCCCN2CCc3ccccc3C2)cc1
InChIKey: FNLVWLRQYHPJGL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]Mesulergine from rat 5-HT2C receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 2630.27 nM (pChEMBL 5.579999923706055)
Descriptors: MW 301.43, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cl.[O-][S+](CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIKey: SRFCBJJAFYPLSS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 317.43, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccccc1
InChIKey: KAHXPONUPROIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 279.38, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: JPXQQLVVAAHNSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 304.39, ALogP 3.58, HBA 3, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): NC(=O)c1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: HNPAUMYBQXZAJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 322.41, ALogP 2.81, HBA 3, HBD 1, PSA 63.4, QED 0.83
Compound (SMILES): COc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: SQGWMVXOYSHVTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human 5-HT7 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 309.41, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(O)cc1
InChIKey: WTLKEIKBWCDFDL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 295.38, ALogP 3.41, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(Cl)cc1
InChIKey: HKUPNFQZELWUIO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 313.83, ALogP 4.36, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CCC(CC)OC[C@@H]1CC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O.O=P(O)(O)O
InChIKey: FOCBFIQHHFEIJX-ISAINBJYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Yamaguchi/20/06(H1N1) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 298.38, ALogP 1.05, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O.O=C(O)C(F)(F)F
InChIKey: XKZSLMACJIRKQZ-JHYUHGIGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Yamaguchi/20/06(H1N1) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 213.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 415.45, ALogP -2.26, HBA 7, HBD 8, PSA 207.09, QED 0.14
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CNC(=O)C2CC2)OC(C(=O)O)=C[C@@H]1NC(=N)N.O=C(O)C(F)(F)F
InChIKey: PJACZVKRCAPZRL-ZGVNSRHASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Yamaguchi/20/06(H1N1) neuraminidase N1 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 13.83 nM (pChEMBL 7.860000133514404)
Descriptors: MW 399.4, ALogP -3.04, HBA 7, HBD 8, PSA 207.09, QED 0.15
Compound (SMILES): CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
InChIKey: MFEXYTURXUZOID-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) incubated for 1 hr by spectrophotometric analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.48, ALogP 3.32, HBA 9, HBD 0, PSA 90.44, QED 0.41
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2
InChIKey: AVKICTLBRHZUTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human recombinant 5HT2B receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 420.58, ALogP 4.05, HBA 5, HBD 1, PSA 48.47, QED 0.61
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3cc(Cl)ccc3s1)CC2
InChIKey: JEYKHDMZDCZJFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 102.33 nM (pChEMBL 6.989999771118164)
Descriptors: MW 455.03, ALogP 4.7, HBA 5, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3o1)CC2
InChIKey: FPLHVKDUVQOWKV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 404.51, ALogP 3.58, HBA 5, HBD 1, PSA 61.61, QED 0.64
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1c[nH]c3ccccc13)CC2
InChIKey: IARMAQZFHNEVDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 402.54, ALogP 3.92, HBA 3, HBD 2, PSA 51.37, QED 0.61
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2nc3ccccc3o2)CC1
InChIKey: RILXDJGPJCVJME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human recombinant 5HT2A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 3388.44 nM (pChEMBL 5.46999979019165)
Descriptors: MW 424.93, ALogP 4.78, HBA 5, HBD 1, PSA 67.06, QED 0.45
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: ADUYXHYSTCIMEO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 422.96, ALogP 5.12, HBA 3, HBD 2, PSA 56.82, QED 0.42
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1nc2ccccc2s1
InChIKey: SSUWLLVOHMVUDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human recombinant 5HT1A receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 427.01, ALogP 5.79, HBA 4, HBD 1, PSA 36.36, QED 0.51
Compound (SMILES): Cl.O=C(CCCCN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1nc2ccccc2s1
InChIKey: PCETXEVYTSSFMY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human recombinant histamine H1 receptor incubated for 1.5 hrs by microbeta scintillation counting method
Measurement: Ki = 1023.29 nM (pChEMBL 5.989999771118164)
Descriptors: MW 455.02, ALogP 5.82, HBA 5, HBD 1, PSA 53.43, QED 0.36
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCC2CCCCC2C1
InChIKey: RBFYBWMYGDMWMH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]Mesulergine from rat 5-HT2C receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 340.47, ALogP 3.57, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): c1ccc2c(c1)CCN(CCCCc1c[nH]c3ccccc13)C2
InChIKey: PVACCLSEBPABQC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat D4 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 304.44, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): Cl.Fc1ccc(CCCCN2CCc3ccccc3C2)cc1
InChIKey: ABCIREFWVKRPQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]Mesulergine from rat 5-HT2C receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.39, ALogP 4.21, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cl.Fc1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIKey: IGFGCXFWCJJKGG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]Pyrilamine from human H1 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 380.19 nM (pChEMBL 6.420000076293945)
Descriptors: MW 285.36, ALogP 3.65, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.Fc1ccc(SCCCN2CCc3ccccc3C2)cc1
InChIKey: FNLVWLRQYHPJGL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 301.43, ALogP 4.37, HBA 2, HBD 0, PSA 3.24, QED 0.6
Compound (SMILES): Cl.[O-][S+](CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIKey: SRFCBJJAFYPLSS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30729
Assay: Displacement of [3H]N-methylspiperone from rat D4 receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 407.38 nM (pChEMBL 6.389999866485596)
Descriptors: MW 317.43, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccccc1
InChIKey: KAHXPONUPROIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]Mesulergine from rat 5-HT2C receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 279.38, ALogP 3.71, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): N#Cc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: JPXQQLVVAAHNSC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 304.39, ALogP 3.58, HBA 3, HBD 0, PSA 44.1, QED 0.79
Compound (SMILES): NC(=O)c1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: HNPAUMYBQXZAJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]Mesulergine from rat 5-HT2C receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 322.41, ALogP 2.81, HBA 3, HBD 1, PSA 63.4, QED 0.83
Compound (SMILES): COc1ccc(C(=O)CCCN2CCc3ccccc3C2)cc1
InChIKey: SQGWMVXOYSHVTI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human 5-HT2B receptor expressed in cell membranes after 1 hr by liquid scintillation counting
Measurement: Ki = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 309.41, ALogP 3.72, HBA 3, HBD 0, PSA 29.54, QED 0.76