lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(Nc2c(Cl)cnc3c2OCO3)ccn1)C1CC1
InChIKey: WJASKODGMHBDFO-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human recombinant GST-tagged ALK2 (amino acid 147 end) by FRET assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 332.75, ALogP 2.95, HBA 6, HBD 2, PSA 85.37, QED 0.89
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 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 340.47, ALogP 3.57, HBA 3, HBD 0, PSA 40.62, QED 0.61
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1Cc2ccccc2C1
InChIKey: CXXWGJNYYONTKW-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 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 320.39, ALogP 3.08, HBA 3, HBD 0, PSA 40.62, QED 0.63
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 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 304.44, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): Cl.Fc1ccc2c(c1)CC(CCN1CCc3ccccc3C1)C2
InChIKey: CPKFIRXOQTXZFK-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 = 1247 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.4, ALogP 3.99, HBA 1, HBD 0, PSA 3.24, QED 0.83
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 = 1713 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: 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 = 561 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 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 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: 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 = 1166 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)c1ccc(F)cc1
InChIKey: NMALCZJKSYZTRE-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 = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 297.37, ALogP 3.85, HBA 2, HBD 0, PSA 20.31, QED 0.78
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 = 273 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 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 = 152 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 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 = 587 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 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 = 723 nM (pChEMBL 6.139999866485596)
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 = 358 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 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 = 2976 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/duck/Tsukuba/394/2005(H5N3)) neuraminidase N3 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
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/394/2005(H5N3)) neuraminidase N3 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 1685.5 nM (pChEMBL 5.769999980926514)
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/394/2005(H5N3)) neuraminidase N3 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 6.93 nM (pChEMBL 8.15999984741211)
Descriptors: MW 399.4, ALogP -3.04, HBA 7, HBD 8, PSA 207.09, QED 0.15
Compound (SMILES): NS(=O)(=O)c1c(Cl)ccc(NC(=O)Nc2cccc(Cl)c2Cl)c1O
InChIKey: WTLRWOHEKQGKDS-UHFFFAOYSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1
Measurement: EC50 = 385.94 nM (pChEMBL 6.409999847412109)
Descriptors: MW 410.67, ALogP 3.64, HBA 4, HBD 4, PSA 121.52, QED 0.58
Compound (SMILES): Cc1noc(C)c1-c1cc(NC(=O)CCCCCC(=O)NO)cc(C(=O)c2ccccc2)c1
InChIKey: FRCXFPIXQDOLCD-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 449.51, ALogP 4.58, HBA 6, HBD 3, PSA 121.53, QED 0.18
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: XNMKFKNNXSUXRV-UHFFFAOYSA-N
Target: Phosphatidylcholine:ceramide cholinephosphotransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NHU3
Assay: Inhibition of SMS2 (unknown origin) stably expressed in mouse ZS cells using C6-NBD-ceramide as substrate preincubated for 30 mins followed by substrate addition and measured after 3 hrs by HPLC analysis
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.43, ALogP 4.67, HBA 5, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
InChIKey: MFEXYTURXUZOID-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (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): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIKey: SPYVZMIWNDEJND-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of recombinant human His-tagged Aurora B/full length recombinant human N-terminal GST-tagged INCENP (821-end residues) expressed in baculovirus infected Sf21 cells by radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.59, ALogP 4.62, HBA 8, HBD 2, PSA 102.67, QED 0.37
Compound (SMILES): Cc1cc(O)c(C)c(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ASZIDYXNKKAYAC-NFGXINMFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in albino mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 653.83, ALogP -0.24, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): CCc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: XMQDSJQOQLDSQQ-BPXGVECKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in albino mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 653.83, ALogP -0.29, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1cc(O)cc(C(C)C)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: DUCKWYWYGJQFPA-FKWFRFQNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in albino mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 7170 nM (pChEMBL 5.139999866485596)
Descriptors: MW 667.86, ALogP 0.27, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): CCc1cc(O)cc(CC)c1C[C@H](N)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OQAPMWFSUGSEEU-FKWFRFQNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in albino mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 755 nM (pChEMBL 6.119999885559082)
Descriptors: MW 667.86, ALogP -0.04, HBA 8, HBD 10, PSA 264.56, QED 0.05
Compound (SMILES): Cc1cc(C2C=CN=CN2)c(C)s1.Cl
InChIKey: ZOWXAGKEABVIBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes assessed as reduction in S-mephenytoin 4-hydroxylation by LC-MS/MS analysis
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 192.29, ALogP 2.55, HBA 3, HBD 1, PSA 24.39, QED 0.73
Compound (SMILES): COc1cc([C@@H](CC(=O)O)c2ccc(C)c(CN3C[C@@H](C)Oc4ccccc4S3(=O)=O)c2)cc2nnn(C)c12
InChIKey: ZDNGJXBUEQNFBQ-GCJKJVERSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of Cys5-LDEETGEFL-NH2 binding to recombinant human KEAP1 Kelch domain (321 to 609 residues) expressed in Escherichia coli BL21 (DE3) measured after 10 to 15 mins by fluorescence polarization assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 550.64, ALogP 3.86, HBA 8, HBD 1, PSA 123.85, QED 0.37
Compound (SMILES): COc1cc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)ccc1O
InChIKey: MDBSJGXOQHYGEI-CSKARUKUSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 394.52, ALogP 3.83, HBA 4, HBD 2, PSA 61.8, QED 0.67
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 as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 364.49, ALogP 3.82, HBA 3, HBD 2, PSA 52.57, QED 0.73
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: UFQJPMAHMNYIOA-VQHVLOKHSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using p-tyramine as substrate incubated for 15 mins by fluorimetric method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.49, ALogP 3.53, HBA 4, HBD 3, PSA 72.8, QED 0.51
Compound (SMILES): O=C(/C=C/c1ccccc1)NCCC1CCN(Cc2ccccc2)CC1
InChIKey: IPNCANNCIDZOHY-VAWYXSNFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate incubated for 5 mins followed by substrate addition measured after 180 secs by Ellman's method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 348.49, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): COc1ccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)cc1OC
InChIKey: KEKBOEROTGNXGK-PKNBQFBNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 408.54, ALogP 4.14, HBA 4, HBD 1, PSA 50.8, QED 0.63
Compound (SMILES): COc1cccc(/C=C/C(=O)NCCC2CCN(Cc3ccccc3)CC2)c1
InChIKey: XIIIMLKJDCQWEW-ZHACJKMWSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BuChE using butyrylthiocholine as substrate preincubated for 5 mins followed by substrate addition measured for 5 mins by Ellman's method
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 378.52, ALogP 4.13, HBA 3, HBD 1, PSA 41.57, QED 0.7
Compound (SMILES): CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)CC1
InChIKey: ITIUSBGOKOUQFX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.81, ALogP 4.86, HBA 5, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): CN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIKey: BJYOBCUGMDKPBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 476.36, ALogP 4.35, HBA 5, HBD 3, PSA 98.74, QED 0.57
Compound (SMILES): CCN1CCC(S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(F)c3Cl)c2O)CC1
InChIKey: KPWMJSHPCOCWOW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.38, ALogP 4.74, HBA 5, HBD 3, PSA 98.74, QED 0.53
Compound (SMILES): CN1CC[C@H](S(=O)(=O)c2c(Cl)ccc(NC(=O)Nc3cccc(Cl)c3Cl)c2O)C1
InChIKey: MCFSINLSBPSPNV-JTQLQIEISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.79, ALogP 4.47, HBA 5, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](O)[C@@H](P(=O)(O)O)C[C@H]1NC(=N)N
InChIKey: MFIRUHFIDHZFSM-RXGFPQBGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant neuraminidase E119A mutant transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 364.38, ALogP -0.29, HBA 4, HBD 7, PSA 168.76, QED 0.18
Compound (SMILES): CCC(CC)[C@H](NC(C)=O)[C@@H]1C=C(P(=O)(O)O)C[C@H]1NC(=N)N
InChIKey: ZJJHFLKRXOBYMQ-UPJWGTAASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant neuraminidase E119A mutant transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 346.37, ALogP 0.86, HBA 3, HBD 6, PSA 148.53, QED 0.23
Compound (SMILES): CCOP(=O)(O)C1=C[C@@H]([C@@H](NC(C)=O)C(CC)CC)[C@H](NC(=N)N)C1
InChIKey: RCVHOKDIRUQCOA-KFWWJZLASA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus A/Brisbane/10/2007(H3N2) recombinant neuraminidase E119A mutant transfected in HEK293 cells using MUNANA as substrate assessed as release of 4-methylumbelliferone preincubated for 10 mins followed by substrate addition measured after 15 mins by fluorometric assay
Measurement: IC50 > 83000 nM (pChEMBL 4.080999851226807)
Descriptors: MW 374.42, ALogP 1.9, HBA 4, HBD 5, PSA 137.53, QED 0.24
Compound (SMILES): CNc1ncc2cc(-c3ccc(-c4cccc(C)n4)cc3Cl)c(=O)n(CCCN)c2n1
InChIKey: BDKKMMXHTHOEBI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 26 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P289
Assay: Inhibition of MST4 (unknown origin) expressed in HEK293T cells using NanoGlo as substrate incubated for 20 hrs by NanoBRET assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 434.93, ALogP 3.87, HBA 7, HBD 2, PSA 98.72, QED 0.48
Compound (SMILES): CC1(C)c2cc(Cl)ccc2N(CCc2nnn[nH]2)c2ccc(Cl)cc21
InChIKey: GQPMJOXQJUGJPG-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 W275S mutant (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 374.28, ALogP 4.53, HBA 4, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N(C)C)c2)c1
InChIKey: SHROCHYCYLADBD-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plates using a Biotek Gen5 microplate reader. Purified NOSs used in this study, rat nNOS, human nNOS, murine macrophage iNOS, bovine eNOS, and human eNOS, are recombinant enzymes, expressed in E. coli and purified by reported procedures.37-39 For rat and human nNOS, bovine and human eNOS, the assays were performed at 37° C. in 100 mM HEPES buffer with 10% glycerol (pH 7.4) in the presence of 10/M L-arginine and tetrahydrobiopterin, 100 μM NADPH, 0.83 mM CaCl2, 320 units/mL of calmodulin, and 3 μM human oxyhemoglobin. For iNOS, the assay was performed at 37° C. in HEPES buffer in the presence of L-arginine and cofactors (NADPH, H4B, and human oxyhemoglobin). For all the assays, NO production was read by monitoring the absorbance at 401 nm, and kinetic readouts were recorded for 6 min. The inhibition constants (K,) for all NOSs were calculated from the IC50 values and Km (human nNOS: 1.6 M; rat nNOS: 1.3 μM; murine iNOS: 8.2 μM; bovine eNOS: 1.7 μM; human eNOS: 3.9 μM)40 using the Cheng-Prusoff equation: Ki=IC50/(1+[S]/Km).41
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 256.35, ALogP 2.22, HBA 4, HBD 1, PSA 55.04, QED 0.91
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N3CCOCC3)c2)c1
InChIKey: ILLMLHPSAJJCTB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62600
Assay: Enzyme Inhibition Assay: Enzyme inhibition was evaluated by measuring NO production with the hemoglobin capture assay, which was performed with purified NOSs in 96-well plates using a Biotek Gen5 microplate reader. Purified NOSs used in this study, rat nNOS, human nNOS, murine macrophage iNOS, bovine eNOS, and human eNOS, are recombinant enzymes, expressed in E. coli and purified by reported procedures.37-39 For rat and human nNOS, bovine and human eNOS, the assays were performed at 37° C. in 100 mM HEPES buffer with 10% glycerol (pH 7.4) in the presence of 10/M L-arginine and tetrahydrobiopterin, 100 μM NADPH, 0.83 mM CaCl2, 320 units/mL of calmodulin, and 3 μM human oxyhemoglobin. For iNOS, the assay was performed at 37° C. in HEPES buffer in the presence of L-arginine and cofactors (NADPH, H4B, and human oxyhemoglobin). For all the assays, NO production was read by monitoring the absorbance at 401 nm, and kinetic readouts were recorded for 6 min. The inhibition constants (K,) for all NOSs were calculated from the IC50 values and Km (human nNOS: 1.6 M; rat nNOS: 1.3 μM; murine iNOS: 8.2 μM; bovine eNOS: 1.7 μM; human eNOS: 3.9 μM)40 using the Cheng-Prusoff equation: Ki=IC50/(1+[S]/Km).41
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.39, ALogP 1.99, HBA 5, HBD 1, PSA 64.27, QED 0.93
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(N3CCN(C)CC3)c2)c1
InChIKey: QJETXLUKROHQMG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 311.43, ALogP 1.9, HBA 5, HBD 1, PSA 58.28, QED 0.93
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(C3CCN(C)CC3)c2)c1
InChIKey: UTFTUBTWHNJKBO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 310.45, ALogP 2.96, HBA 4, HBD 1, PSA 55.04, QED 0.94
Compound (SMILES): CNCCCc1cncc(CCc2cc(C)cc(N)n2)c1
InChIKey: YUXWMCKGSHXUGW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 13247 nM (pChEMBL 4.880000114440918)
Descriptors: MW 284.41, ALogP 2.3, HBA 4, HBD 2, PSA 63.83, QED 0.77
Compound (SMILES): Cc1cc(N)nc(CCc2cncc(CCCN(C)C)c2)c1
InChIKey: TUAXAWZDVAYXFN-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat recombinant nNOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production measured for 6 mins in presence of tetrahydrobiopterin by hemoglobin capture assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 298.43, ALogP 2.65, HBA 4, HBD 1, PSA 55.04, QED 0.85
Compound (SMILES): CNc1nc(C)nc(N[C@H]2CCC[C@@H](C(=O)NCc3ccc(C#N)cc3C(F)(F)F)C2)n1
InChIKey: LQHDJQIMETZMPH-ZBFHGGJFSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of soluble epoxide hydrolase (unknown origin)
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 447.47, ALogP 3.4, HBA 7, HBD 3, PSA 115.62, QED 0.62
Compound (SMILES): CCN(C(=O)CO)[C@H]1CN(/C(=N\C#N)Nc2cccc(OC(F)F)c2)N=C1c1ccc(Cl)c(Cl)c1
InChIKey: OTTJIRVZJJGFTK-SFHVURJKSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of N-terminal 2xc-myc-tagged human SMYD2 transfected in human MDA-MB-231 cells assessed as reduction in AHNAK methylation after 72 hrs by ICW assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 525.34, ALogP 3.77, HBA 6, HBD 2, PSA 113.55, QED 0.32
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCc1nc3ccccc3s1)CC2
InChIKey: AVKICTLBRHZUTM-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 > 10000 nM (pChEMBL 5)
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 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 = 1123 nM (pChEMBL 5.949999809265137)
Descriptors: MW 455.03, ALogP 4.7, HBA 5, HBD 1, PSA 48.47, QED 0.55
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cccc(O)c21
InChIKey: RLSKFCOIMMXSLS-CPNJWEJPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of mouse BACE-1 preincubated for 10 mins followed by fluorescent peptide substrate addition measured for 30 mins by fluorescence plate reader method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cc(O)ccc21
InChIKey: PIJDCHBRSITJLS-XDHOZWIPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of mouse BACE-1 preincubated for 10 mins followed by fluorescent peptide substrate addition measured for 30 mins by fluorescence plate reader method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 333.43, ALogP 3.97, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): COc1ccc2c(c1)C/C(=C\C1CCN(Cc3ccccc3)CC1)C2=O
InChIKey: CNIWTTNRVIMZIP-DEDYPNTBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of mouse BACE-1 preincubated for 10 mins followed by fluorescent peptide substrate addition measured for 30 mins by fluorescence plate reader method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 347.46, ALogP 4.27, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C1/C(=C/C2CCN(Cc3ccccc3)CC2)Cc2cc3c(cc21)OCO3
InChIKey: VXQFGUJASGKRMS-VXLYETTFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of mouse BACE-1 preincubated for 10 mins followed by fluorescent peptide substrate addition measured for 30 mins by fluorescence plate reader method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 361.44, ALogP 3.99, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COc1cccc(CN2CCC(/C=C3\Cc4cc(OC)ccc4C3=O)CC2)c1
InChIKey: JATSNZSQYDITNU-UDWIEESQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P56818
Assay: Inhibition of mouse BACE-1 preincubated for 10 mins followed by fluorescent peptide substrate addition measured for 30 mins by fluorescence plate reader method
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 377.48, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.73
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 = 1511 nM (pChEMBL 5.820000171661377)
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 = 982 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(CCCCc2nc3ccccc3s2)CC1
InChIKey: PCHGCRMRRUZREQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 441, ALogP 5.25, HBA 5, HBD 1, PSA 53.92, QED 0.42
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 = 3392 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: 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 nM (pChEMBL 7.289999961853027)
Descriptors: MW 422.96, ALogP 5.12, HBA 3, HBD 2, PSA 56.82, QED 0.42
Compound (SMILES): Fc1ccc(C(c2ccc(F)cc2)N2CCN(CCCCc3nc4ccccc4s3)CC2)cc1
InChIKey: NCKUNUUYANLHKE-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 = 778 nM (pChEMBL 6.110000133514404)
Descriptors: MW 477.62, ALogP 6.3, HBA 4, HBD 0, PSA 19.37, QED 0.28
Compound (SMILES): O=C(CCCCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1)c1nc2ccccc2s1
InChIKey: MWVBXJPHOJRHOA-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 = 562 nM (pChEMBL 6.25)
Descriptors: MW 505.63, ALogP 6.33, HBA 5, HBD 0, PSA 36.44, QED 0.2
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 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 386.95, ALogP 4.87, HBA 4, HBD 1, PSA 36.36, QED 0.68
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CCCCc2nc3ccccc3o2)CC1
InChIKey: KGFWRFDEYGDLSQ-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 = 5970 nM (pChEMBL 5.21999979019165)
Descriptors: MW 384.91, ALogP 4.79, HBA 4, HBD 1, PSA 49.5, QED 0.62
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2CCCCc1nc2ccccc2s1
InChIKey: SSUWLLVOHMVUDK-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 > 10000 nM (pChEMBL 5)
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 nM (pChEMBL 6.119999885559082)
Descriptors: MW 455.02, ALogP 5.82, HBA 5, HBD 1, PSA 53.43, QED 0.36
Compound (SMILES): Cc1cc(=O)n2nc(SCc3ccc(Cl)cc3)nc2[nH]1
InChIKey: SLZAEQKODIKXMS-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET expressed in baculovirus expression system reduction in phosphorylation using tyrosine 6 peptide as substrate after 60 mins FRET based Z'-LYTE assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 306.78, ALogP 2.67, HBA 5, HBD 1, PSA 63.05, QED 0.76
Compound (SMILES): O=C(NOCCOCCOCCOCCN1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1F
InChIKey: RXVJKLFGWMBSIF-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human full length His-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system coexpressing PIK3R1 by TR-FRET assay
Measurement: IC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 982.75, ALogP 5.28, HBA 15, HBD 2, PSA 153.49, QED 0.05
Compound (SMILES): CCOC1(c2ccccc2)SC=C(C)n2c1noc2=O
InChIKey: WDOSFJUFPBCYSV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 4 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 290.34, ALogP 2.64, HBA 6, HBD 0, PSA 57.26, QED 0.87
Compound (SMILES): CC1=CSC(OCC(F)(F)F)(c2ccccc2)c2noc(=O)n21
InChIKey: VSXVLXGKPWRIGL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 4 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 344.31, ALogP 3.18, HBA 6, HBD 0, PSA 57.26, QED 0.86
Compound (SMILES): COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCC2CCCCC2)CC(=O)O)nn1-c1ccc(F)cc1
InChIKey: CPULTTQFADDSLA-NRFANRHFSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ receptor stably expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation measured after 30 mins by Eu-cAMP tracer based TR-FRET assay
Measurement: EC50 = 844 nM (pChEMBL 6.070000171661377)
Descriptors: MW 523.61, ALogP 5.63, HBA 6, HBD 2, PSA 102.68, QED 0.34
Compound (SMILES): CCOC1(c2ccc(OC)cc2)SC=C(C)n2c1noc2=O
InChIKey: NOUNNUKHTXRANT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 4 mins by LC-MS analysis
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 320.37, ALogP 2.65, HBA 7, HBD 0, PSA 66.49, QED 0.86
Compound (SMILES): CCOC1(c2ccccc2)Sc2ccccc2-n2c1noc2=O
InChIKey: MSZDDEBDBYXWHC-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using testosterone as substrate after 5 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 326.38, ALogP 3.17, HBA 6, HBD 0, PSA 57.26, QED 0.74
Compound (SMILES): CCOC1(c2ccc(OC)cc2)Sc2ccccc2-n2c1noc2=O
InChIKey: NFLRTHKJRLAVGF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 4 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.4, ALogP 3.18, HBA 7, HBD 0, PSA 66.49, QED 0.72
Compound (SMILES): COc1ccc(C2(OCC(F)(F)F)Sc3ccccc3-n3c2noc3=O)cc1
InChIKey: AWBSGIHJNCVFLA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 4 mins by LC-MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 410.37, ALogP 3.72, HBA 7, HBD 0, PSA 66.49, QED 0.65
Compound (SMILES): O=C(Nc1cc(Nc2c(Cl)cnc3c2OCO3)ccn1)C1CC1
InChIKey: WJASKODGMHBDFO-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human recombinant N-terminal GST-tagged ALK3 (187 to 432 residues) expressed in insect cells by FRET assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 332.75, ALogP 2.95, HBA 6, HBD 2, PSA 85.37, QED 0.89
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 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(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 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 304.44, ALogP 4.55, HBA 1, HBD 1, PSA 19.03, QED 0.69
Compound (SMILES): Cl.Fc1ccc2c(c1)CC(CCN1CCc3ccccc3C1)C2
InChIKey: CPKFIRXOQTXZFK-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 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 295.4, ALogP 3.99, HBA 1, HBD 0, PSA 3.24, QED 0.83
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 = 4440 nM (pChEMBL 5.349999904632568)
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 = 166 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 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 = 2623 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(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 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 317.43, ALogP 3.38, HBA 2, HBD 0, PSA 26.3, QED 0.79
Compound (SMILES): O=C(CCCN1CCc2ccccc2C1)c1ccc(F)cc1
InChIKey: NMALCZJKSYZTRE-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.37, ALogP 3.85, HBA 2, HBD 0, PSA 20.31, QED 0.78
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 = 603 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 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 = 443 nM (pChEMBL 6.349999904632568)
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 = 1892 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 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 = 1404 nM (pChEMBL 5.849999904632568)
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 = 366 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: 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 = 126 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/duck/Tsukuba/20/2007(H8N4)) neuraminidase N4 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 2.01 nM (pChEMBL 8.699999809265137)
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/20/2007(H8N4)) neuraminidase N4 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 825.5 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/duck/Tsukuba/20/2007(H8N4)) neuraminidase N4 activity using 4MU-Neu5Ac as substrate preincubated for 15 mins followed by substrate addition measured after 15 mins by fluorescence analysis
Measurement: IC50 = 5.68 nM (pChEMBL 8.25)
Descriptors: MW 399.4, ALogP -3.04, HBA 7, HBD 8, PSA 207.09, QED 0.15
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: XNMKFKNNXSUXRV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of DENV2 NS2B/NS3 protease using Boc-Gly-Arg-Arg-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence microplate reader assay
Measurement: IC50 = 7550 nM (pChEMBL 5.119999885559082)
Descriptors: MW 358.43, ALogP 4.67, HBA 5, HBD 4, PSA 97.99, QED 0.37
Compound (SMILES): CN1C(=O)COc2c1cnc1ccc(Sc3nnc4c(F)cc(-c5cnn(C)c5)cn34)cc21
InChIKey: MFEXYTURXUZOID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42684
Assay: Inhibition of ARG (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): Cc1cc(-c2cnn3c(NCC4CCOCC4)nc(Oc4ccccc4)nc23)ccc1C(=O)NC1CC1
InChIKey: SPYVZMIWNDEJND-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of full length recombinant human N-terminal His6-tagged Aurora A expressed in Sf21 cells by radiometric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 498.59, ALogP 4.62, HBA 8, HBD 2, PSA 102.67, QED 0.37