lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Compound was evaluated for inhibition of human KDR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1
InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N
Target: Nuclear receptor subfamily 2 group E member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y466
Assay: Inverse agonist activity at TLX (unknown origin)
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.44, ALogP 5.72, HBA 1, HBD 0, PSA 17.07, QED 0.36
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of [125I]IMPY binding to amyloid beta (1 to 42) aggregates (unknown origin) by gamma counting
Measurement: Ki = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): O=C(Nc1cc(Cl)cc2c1[nH]c1cnccc12)c1cccnc1
InChIKey: JZRMBDHPALEPDM-UHFFFAOYSA-N
Target: NF-kappa-B essential modulator (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K9
Assay: Inhibition of GST-IkB phosphorylation by TNF-alpha stimulated HeLa cell lysate (IP-IKKgamma)
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.75, ALogP 4.02, HBA 3, HBD 2, PSA 70.67, QED 0.59
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP1 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of [3H]-D-Asp uptake at human EAAT2 expressed in HEK293 cells measured after 3 mins by TopCount method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of 3H-N-Methylspiperone from DRD4 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 10.47 nM (pChEMBL 7.980000019073486)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 932.7 nM (pChEMBL 6.03000020980835)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 32.2 nM (pChEMBL 7.489999771118164)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP2 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.029 nM (pChEMBL 10.539999961853027)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for inhibition of human CHRM1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P43005
Assay: Inhibition of [3H]-D-Asp uptake at human EAAT3 expressed in HEK293 cells measured after 3 mins by TopCount method
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 1636 nM (pChEMBL 5.789999961853027)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): CN(C)c1ccc(-c2cn3cc(I)ccc3n2)cc1
InChIKey: GUJHUHNUHJMRII-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]1-Iodo-4-((4-methoxyphenoxy)methyl)benzene from amyloid beta42 (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 32.36 nM (pChEMBL 7.489999771118164)
Descriptors: MW 363.2, ALogP 3.67, HBA 3, HBD 0, PSA 20.54, QED 0.65
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human recombinant MMP3 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity towards human CHRM3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of [3H]-D-Asp uptake at human EAAT1 expressed in HEK293 cells measured after 3 mins by TopCount method
Measurement: IC50 = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of 3H-N-Methylspiperone from DRD2 in human HEK293T cells membrane assessed as inhibition constant incubated for 2 hrs by radioligand competition assay
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): O=C(NO)C1(CS(=O)(=O)c2ccc(Oc3ccc(Cl)cc3)cc2)CCOCC1
InChIKey: ROSNVSQTEGHUKU-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of human recombinant MMP7 using fluorescence peptide Cy3-PLGLK(Cy5Q)AR-NH2 substrate by fluorescence assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.89, ALogP 3.21, HBA 6, HBD 2, PSA 101.93, QED 0.54
Compound (SMILES): Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: MQJKPEGWNLWLTK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity towards human ADRA1A in an in vitro assay with cellular components (NIBR assay) measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 248.31, ALogP 1.68, HBA 4, HBD 2, PSA 86.18, QED 0.79
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1
InChIKey: RIGBPMDIGYBTBJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 296.39, ALogP 2.32, HBA 3, HBD 2, PSA 75.27, QED 0.9
Compound (SMILES): N[C@H](C(=O)O)[C@H](OCc1ccccc1)C(=O)O
InChIKey: BYOBCYXURWDEDS-IUCAKERBSA-N
Target: Excitatory amino acid transporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43004
Assay: Inhibition of [3H]-D-Asp uptake at human EAAT2 expressed in HEK293 cells measured after 3 mins by TopCount method
Measurement: IC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 239.23, ALogP 0.07, HBA 4, HBD 3, PSA 109.85, QED 0.65
Compound (SMILES): NCCCCCC(=O)O
InChIKey: SLXKOJJOQWFEFD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 131.18, ALogP 0.59, HBA 2, HBD 2, PSA 63.32, QED 0.54
Compound (SMILES): Fc1ccc(N2CCN(CCC3OCCc4ccccc43)CC2)cc1
InChIKey: UKOCGOXTVCIACM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]LSD from human cloned 5HT2B receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 69.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 340.44, ALogP 3.65, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CC(=O)Oc1c(C)c(C)c2c(c1C)CC[C@@](C)(CCC[C@H](C)CCC[C@H](C)CCCC(C)C)O2
InChIKey: ZAKOWWREFLAJOT-CEFNRUSXSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.75, ALogP 9.06, HBA 3, HBD 0, PSA 35.53, QED 0.21
Compound (SMILES): COc1cccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
InChIKey: UFAUQZKEVAHHCZ-ACZHUXRJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 459.63, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CN(C)C[C@H]1CC2c3ccccc3Oc3ccc(Cl)cc3[C@H]2O1
InChIKey: RHPCETHLGGFAQB-MQSINFNDSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of [3H]SCH-23390 binding to human Dopamine receptor D1
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 329.83, ALogP 4.62, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): CN(C)C[C@@H]1CC2c3ccccc3Oc3ccc(Br)cc3[C@H]2O1
InChIKey: FXHLGRYCQSRFHY-SHZHJNINSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]-spiperone binding to human Dopamine receptor D2
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 374.28, ALogP 4.73, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCCN(C)CC3)cc2)CC1
InChIKey: CQMCXEWSBYTTJU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.3236 nM (pChEMBL 9.489999771118164)
Descriptors: MW 345.53, ALogP 3.08, HBA 4, HBD 0, PSA 18.95, QED 0.82
Compound (SMILES): O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)c(-c3ccccc3)nc3cc(O)ccc23)cc1
InChIKey: VXUKGCZLLJMFFJ-QGOAFFKASA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for human estrogen receptor alpha
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 459.5, ALogP 7.16, HBA 4, HBD 2, PSA 79.65, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc1
InChIKey: OEKONQSOWUDFGV-AOJNWGRGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 453.6, ALogP 5.47, HBA 3, HBD 2, PSA 53.6, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1cccc(Oc2ccc(-c3nc4cc(C(N)=O)ccc4[nH]3)cc2)c1
InChIKey: YOVVTBDGHWCNBU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 428.49, ALogP 4.6, HBA 4, HBD 2, PSA 101.31, QED 0.45
Compound (SMILES): Cc1cc(-c2ccccc2)c2c(n1)[C@@H]1Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: PGZYSMSBROYGAI-FKKYHJNPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 466.58, ALogP 4.46, HBA 5, HBD 2, PSA 65.82, QED 0.6
Compound (SMILES): Oc1noc(C2CCNCC2)c1-c1cccc2ccccc12
InChIKey: WDMOSRJVOUIQMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Antagonist activity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by two-electrode voltage-clamp electrophysiology
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 294.35, ALogP 3.67, HBA 4, HBD 2, PSA 58.29, QED 0.76
Compound (SMILES): Nc1ncccc1OCc1ccccc1
InChIKey: NMCBWICNRJLKKM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human MAPK p38alpha
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 200.24, ALogP 2.24, HBA 3, HBD 1, PSA 48.14, QED 0.83
Compound (SMILES): O=C(NCC(c1ccc(C(F)(F)F)cc1)N1CCN(C2CCCCC2)CC1)Nc1ccc(F)cc1
InChIKey: KUHRWURAPYZJGN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 492.56, ALogP 5.66, HBA 3, HBD 2, PSA 47.61, QED 0.51
Compound (SMILES): COc1ccccc1NC(=O)NCC(c1ccc(C(F)(F)F)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: PJECWHFRADOJNA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 504.6, ALogP 5.53, HBA 4, HBD 2, PSA 56.84, QED 0.52
Compound (SMILES): CCN(CC)CCCC(C)Nc1nccc(NCc2ccc(Cl)cc2Cl)n1
InChIKey: STXUPEUBCKDDQA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibitory concentration in CCR4-transfected murine pre-B L1.2 cells (chemotaxis assay)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.39, ALogP 5.32, HBA 5, HBD 2, PSA 53.08, QED 0.53
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(NC(=O)c3cccs3)c(C(=O)O)c2)cc1C(=O)O)c1cccs1
InChIKey: UKZPJSZZUQYNIH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immunodeficiency virus-1 integrase
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 506.56, ALogP 5.3, HBA 6, HBD 4, PSA 132.8, QED 0.26
Compound (SMILES): CCc1cc(/C=N/CC/N=C/c2cc(CC)sc2S)c(S)s1
InChIKey: VVEQTEZYLMMYBK-BEQMOXJMSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Concentration to inhibit 3' processing of wild type Human immuno deficiency virus-1 integrase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.62, ALogP 5.05, HBA 6, HBD 2, PSA 24.72, QED 0.39
Compound (SMILES): Cn1nnnc1-c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)cc(-c2nnnn2C)c1
InChIKey: DRZLAUYXLXUZDX-BCQCSXDESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 587.71, ALogP 3.84, HBA 10, HBD 2, PSA 131.57, QED 0.32
Compound (SMILES): COc1ccc(NC(=O)NCC(c2ccc(C(F)(F)F)cc2)N2CCN(c3ccccc3)CC2)cc1
InChIKey: ZRACCWSAWFMMSZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 14800 nM (pChEMBL 4.829999923706055)
Descriptors: MW 498.55, ALogP 5.4, HBA 4, HBD 2, PSA 56.84, QED 0.46
Compound (SMILES): CN1CCN(C(CNCCc2ccccc2)c2ccccc2)CC1
InChIKey: IHMZKWJAQFLEFM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 21800 nM (pChEMBL 4.659999847412109)
Descriptors: MW 323.48, ALogP 2.81, HBA 3, HBD 1, PSA 18.51, QED 0.79
Compound (SMILES): COc1ccccc1CCNCC(c1ccc(C(F)(F)F)cc1)N1CCN(C2CCCCC2)CC1
InChIKey: GKLOYHIRKOCPMO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 489.63, ALogP 5.54, HBA 4, HBD 1, PSA 27.74, QED 0.47
Compound (SMILES): COc1ccccc1CCNCC(c1ccc(C(C)(C)C)cc1)N1CCN(c2ccccc2)CC1
InChIKey: BIKFSSUQPVPOTQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin-1 binding to human chemokine receptor (hCCR3-C1)
Measurement: Ki = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 471.69, ALogP 5.69, HBA 4, HBD 1, PSA 27.74, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccc(C(=O)Nc3ccccc3C(=O)O)cc2Oc2ccccc2)cc1
InChIKey: BLHOGYDIPNYJHI-UHFFFAOYSA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Enterococcus faecalis (strain ATCC 700802 / V583)
UniProt: Q820T1
Assay: Inhibitory concentration against Enterococcus faecalis beta-Ketoacyl-acyl carrier protein synthase III
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 423.47, ALogP 6.4, HBA 3, HBD 2, PSA 75.63, QED 0.38
Compound (SMILES): COc1ccc(C(C[N+](=O)[O-])Sc2ccc(N)cc2)cc1
InChIKey: JTDWNLGIRFWXLC-UHFFFAOYSA-N
Target: Serpin H1 (SINGLE PROTEIN), Homo sapiens
UniProt: P50454
Assay: Inhibitory concentration against Hsp47 collagen chaperone in turbidity assay
Measurement: IC50 = 26600 nM (pChEMBL 4.579999923706055)
Descriptors: MW 304.37, ALogP 3.39, HBA 5, HBD 1, PSA 78.39, QED 0.38
Compound (SMILES): Cc1c(C(F)(F)F)nc(-c2ccccc2O)n(CCc2ccccc2)c1=O
InChIKey: YXSJWYIXYGYJNK-UHFFFAOYSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 374.36, ALogP 4.19, HBA 4, HBD 1, PSA 55.12, QED 0.75
Compound (SMILES): Brc1cnc(Nc2ccc3[nH]ccc3c2)nc1Nc1ccc2[nH]ccc2c1
InChIKey: HELWBVYLWIFKLJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.29, ALogP 5.69, HBA 4, HBD 4, PSA 81.42, QED 0.3
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2cccc(C(F)(F)F)c2)o1)NC(=O)c1ccccc1
InChIKey: ICLWJYIQLBZYRS-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 401.34, ALogP 4.82, HBA 3, HBD 2, PSA 79.54, QED 0.6
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2Cl)cc1)NC(=O)c1ccccc1
InChIKey: NICOFRVXGFKJPM-RGEXLXHISA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 393.83, ALogP 4.99, HBA 3, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CN(CC(=O)O)Cc2ccccc2)cc1
InChIKey: KBXHBLXYBPVCLB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of human Peroxisome proliferator activated receptor alpha
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 456.54, ALogP 5.36, HBA 5, HBD 1, PSA 75.8, QED 0.33
Compound (SMILES): Cc1csc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)n1
InChIKey: YPYNMPIDPXJKTD-JAXLGGSGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 444.62, ALogP 5.23, HBA 4, HBD 2, PSA 57.26, QED 0.64
Compound (SMILES): CC(=O)c1cc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)ccc1F
InChIKey: XXFNYXARXWCONM-BCQCSXDESA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 483.6, ALogP 5.8, HBA 3, HBD 2, PSA 61.44, QED 0.49
Compound (SMILES): CC(C)Oc1cc(OCCc2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: AMAZCNMAZOTCER-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 420.47, ALogP 4.44, HBA 5, HBD 2, PSA 97.75, QED 0.53
Compound (SMILES): CSc1ccc(OCc2ccccc2)c(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: SGVBMRQPHGWPCB-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 394.45, ALogP 4.33, HBA 5, HBD 2, PSA 88.52, QED 0.58
Compound (SMILES): Clc1cccc(CNc2nc(Nc3ccc4[nH]cnc4c3)ncc2Br)c1Cl
InChIKey: AQKLDCJZFPDZDG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 464.15, ALogP 5.78, HBA 5, HBD 3, PSA 78.52, QED 0.35
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(SC)cc2)cc1
InChIKey: VBCBQYQOZQQZBS-CPNJWEJPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 405.56, ALogP 5.11, HBA 4, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N1CCN(C(=O)c2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: MWKPJPXQLBKRTI-ACHIHNKUSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 647.78, ALogP 2.8, HBA 5, HBD 5, PSA 160.72, QED 0.09
Compound (SMILES): CC(C)S(=O)(=O)NCC1CCC(CNc2nc(N(C)C)c3ccccc3n2)CC1
InChIKey: XDPZKWZNDXTNRG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 419.6, ALogP 3.24, HBA 6, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): O=C(O)/C(=C/c1ccc(-c2ccc(OC(F)(F)F)cc2)o1)NC(=O)c1ccccc1
InChIKey: HPXULSZPVPZFLF-ATVHPVEESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 417.34, ALogP 4.7, HBA 4, HBD 2, PSA 88.77, QED 0.57
Compound (SMILES): CNCCC1=CC(Cc2ccccc2)c2ccccc21
InChIKey: UHYPQIJLHJTNMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-Hydroxytryptamine 6 receptor expressed in HEK293 cells using [3H]LSD done for 90 minutes at pH 7.4 at room temperature
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 263.38, ALogP 4.02, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): CNCCC1=CC(CCc2ccccc2)c2ccccc21
InChIKey: LDXCGWWDUYGVEW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-Hydroxytryptamine 6 receptor expressed in HEK293 cells using [3H]LSD done for 90 minutes at pH 7.4 at room temperature
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 277.41, ALogP 4.41, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1cc(F)ccc1F
InChIKey: CVLOIUCUIFORKL-YIXHJXPBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.37, ALogP 2.9, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1c(F)cccc1F
InChIKey: KZRDLTJSEXNPFZ-UUILKARUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 343.37, ALogP 2.9, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1CCC(N2C(=O)OCc3cc(C)ccc32)CC1
InChIKey: ZMUMCGCHCZBZEU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.5, ALogP 3.34, HBA 6, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): Brc1cnc(Nc2ccc3[nH]cnc3c2)nc1NC1CCCc2ccccc21
InChIKey: JONSRNZJYAZYTE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 435.33, ALogP 5.35, HBA 5, HBD 3, PSA 78.52, QED 0.4
Compound (SMILES): CCOc1nc(Nc2ccc3[nH]cnc3c2)ncc1C(F)(F)F
InChIKey: KXBOBCQGIWBJNA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 323.28, ALogP 3.51, HBA 5, HBD 2, PSA 75.72, QED 0.77
Compound (SMILES): Fc1ccc(Nc2nc(Nc3ccc4[nH]cnc4c3)ncc2Br)cc1
InChIKey: QEBOBUZBMRVRDO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 399.23, ALogP 4.74, HBA 5, HBD 3, PSA 78.52, QED 0.46
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccc(Cl)c(Cl)c1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: FYBQSBASELLFTJ-IGBKUBFESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 637.61, ALogP 4.06, HBA 4, HBD 5, PSA 140.41, QED 0.11
Compound (SMILES): FC(F)(F)c1cnc(Nc2ccc3[nH]cnc3c2)nc1OC1CCCCC1
InChIKey: BPJPXIXVQNIJDW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 377.37, ALogP 4.83, HBA 5, HBD 2, PSA 75.72, QED 0.68
Compound (SMILES): O=C(O)/C(=C/c1ccc(Oc2ccccc2-c2ccccc2)cc1)NC(=O)c1ccccc1
InChIKey: FLMHPGBCRVFQLN-PLRJNAJWSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory concentration against Hepatitis C virus NS5B polymerase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 435.48, ALogP 6, HBA 3, HBD 2, PSA 75.63, QED 0.35
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccc(F)cc2)cc1
InChIKey: QXBQXYGCASROIC-LDADJPATSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant against reuptake of [3H]-DA at dopamine transporter of rat striatal membranes
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 377.46, ALogP 4.53, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Br)cc1)O[C@@H]1C2CCN(CC2)[C@@H]1Cc1ccccc1
InChIKey: ZKPHIXNZUUFCMT-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 838 nM (pChEMBL 6.079999923706055)
Descriptors: MW 415.33, ALogP 4.7, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): C=CCN1CCC23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(OCC)C1C5
InChIKey: DGQGMYGYVZPSDF-AMLGIXIYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 442.56, ALogP 4.57, HBA 4, HBD 2, PSA 57.72, QED 0.58
Compound (SMILES): FC(F)(F)c1cccc(-c2csc(C3COc4ccccc4O3)n2)c1
InChIKey: FPXQYPGVDNEQKU-UHFFFAOYSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Binding affinity against caspase-8 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 363.36, ALogP 5.34, HBA 4, HBD 0, PSA 31.35, QED 0.62
Compound (SMILES): CCCCN(C)Cc1ccc(OC2CCN(C(C)C)CC2)cc1
InChIKey: MLLVHZRVEQHGSN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 318.51, ALogP 4.17, HBA 3, HBD 0, PSA 15.71, QED 0.72
Compound (SMILES): CC(C)N1CCC(Oc2ccc(CN3CCCC3)cc2)CC1
InChIKey: IWUIYNYCAGMUJX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean functional activity against human H3 receptor
Measurement: Kd = 0.3548 nM (pChEMBL 9.449999809265137)
Descriptors: MW 302.46, ALogP 3.53, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): CCC(C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(O)c([N+](=O)[O-])c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)O)C(=O)NC(CO)C(N)=O
InChIKey: ZCSRCNOTYCGCLE-YPLIBEGRSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 942.12, ALogP 2.96, HBA 12, HBD 10, PSA 329.72, QED 0.03
Compound (SMILES): CCC(C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)O)C(=O)NC(CO)C(N)=O
InChIKey: FBTZXFDIUDGUFP-WCDJITIGSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 926.12, ALogP 3.25, HBA 11, HBD 9, PSA 309.49, QED 0.03
Compound (SMILES): CCC(C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)O)C(=O)NC(CO)C(N)=O
InChIKey: JLHVZSBGAQFGGH-BUEVFTETSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 917.1, ALogP 3.62, HBA 9, HBD 9, PSA 266.35, QED 0.05
Compound (SMILES): CCC(C)[C@@H](NC(=O)[C@@H](NC(=O)CCCCCCCCCCCCCCC(=O)N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)c1ccc(OCc2ccccc2)cc1)C(C)O)C(=O)NC(CO)C(N)=O
InChIKey: SRZCWZUSEIOFJU-DEYZHIJASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against human immunodeficiency virus -1 protease
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 973.22, ALogP 5.06, HBA 10, HBD 9, PSA 275.58, QED 0.04
Compound (SMILES): Cc1ccc(F)cc1NC(=O)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: LRWILVHFHINPBK-WRALFONMSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 455.59, ALogP 5.91, HBA 2, HBD 2, PSA 44.37, QED 0.57
Compound (SMILES): O=C(Nc1nc2c(Cl)cccc2s1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: CCWUVBRDCQPCJX-SXWKCWPCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 515.1, ALogP 6.72, HBA 4, HBD 2, PSA 57.26, QED 0.38
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)Nc4ccc(Cl)c(Cl)c4)cc3)nc2c1
InChIKey: DZICGNYWCKQHLC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 461.33, ALogP 4.44, HBA 4, HBD 3, PSA 117.94, QED 0.41
Compound (SMILES): O=C(O)c1ccc(NC(=O)c2cc(OCc3ccccc3F)cc(OCc3ccccc3F)c2)nc1
InChIKey: CHDHWRIOEXFMNA-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Potency in Glucokinase activation assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 490.46, ALogP 5.47, HBA 5, HBD 2, PSA 97.75, QED 0.32
Compound (SMILES): COC(=O)c1ccccc1NC(=O)CN1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: MVDVEGBLJYBZDI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 423.47, ALogP 3.03, HBA 6, HBD 1, PSA 88.18, QED 0.74
Compound (SMILES): CN(C)c1nc(NC2CCC(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: LDCMGLYXOOMRFQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 588.45, ALogP 5.06, HBA 7, HBD 2, PSA 96.45, QED 0.4
Compound (SMILES): CN(C)CCc1cn(CCc2ccccc2)c2ccccc12
InChIKey: YTMNPPWJTDABTJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-Hydroxytryptamine 6 receptor expressed in HEK293 cells using [3H]LSD done for 90 minutes at pH 7.4 at room temperature
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 292.43, ALogP 3.99, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): Nc1ccc(Cc2c[nH]c3ccccc23)cc1
InChIKey: KDXYOBVEKNURNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-Hydroxytryptamine 6 receptor expressed in HEK293 cells using [3H]LSD done for 90 minutes at pH 7.4 at room temperature
Measurement: Ki = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 222.29, ALogP 3.34, HBA 1, HBD 2, PSA 41.81, QED 0.64
Compound (SMILES): Nc1nc(NCC2CCC(CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
InChIKey: UULIGRNKXHCLQN-UHFFFAOYSA-N
Target: Aquaporin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29972
Assay: Inhibition of human AQP1 water channel expressed in CHO cells incubated for 10 mins by FLIPR Tetra assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 475.62, ALogP 4.56, HBA 6, HBD 3, PSA 110, QED 0.36
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1cccc2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: GVPVGDSXVWSVRJ-IDYPCJJGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 618.78, ALogP 3.91, HBA 4, HBD 5, PSA 140.41, QED 0.09
Compound (SMILES): N/C(S)=N/N=C/c1cccc([N+](=O)[O-])c1
InChIKey: LLRJOBJZEOGDLA-BJMVGYQFSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 224.25, ALogP 1.17, HBA 4, HBD 2, PSA 93.88, QED 0.27
Compound (SMILES): COc1ccc(C[C@@H]2[C@H](OC(=O)Nc3ccc(Br)cc3)C3CCN2CC3)cc1
InChIKey: YHVVEXPJMJJLSY-NHCUHLMSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 445.36, ALogP 4.71, HBA 4, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): CSc1ccc(NC(=O)N[C@@H]2C3CCN(CC3)[C@@H]2Cc2cccnc2)cc1
InChIKey: CJJKWWRNHSEIAI-WOJBJXKFSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibitory constant against [3H]methyllycaconitine binding towards Nicotinic acetylcholine receptor alpha-7 of rat brain hippocampus
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 382.53, ALogP 3.63, HBA 4, HBD 2, PSA 57.26, QED 0.78
Compound (SMILES): O=C(Nc1cccc(F)c1)N[C@@H]1CCCC[C@H]1CN1CCC[C@@H](Cc2ccc(F)cc2)C1
InChIKey: VQULRVZLPVJKAU-STWLZBDKSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 441.57, ALogP 5.6, HBA 2, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(C(=O)Nc4ccccc4)cc3)nc2c1
InChIKey: DBXRQSUMLUDDFF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 356.39, ALogP 3.58, HBA 3, HBD 3, PSA 100.87, QED 0.52
Compound (SMILES): CC(=O)N1c2ccc(NC(=O)c3ccc(-c4ccccc4)cc3)cc2C(C)(c2ccc(C)cc2)CC1(C)C
InChIKey: QMOJIASAZQBYMM-UHFFFAOYSA-N
Target: Follicle-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P23945
Assay: In vitro inhibition of maximum response on CHO-K1 cells expressing human Follicle stimulating hormone receptor
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 502.66, ALogP 7.76, HBA 2, HBD 1, PSA 49.41, QED 0.31
Compound (SMILES): O=C(Nc1ccc2[nH]ccc2c1)N[C@@H]1CCCC[C@H]1CN1CCCC(Cc2ccc(F)cc2)C1
InChIKey: YHFFIZVSOADVRF-NPNLJVTBSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibition of [125I]eotaxin binding to human C-C chemokine receptor type 3 expressed in CHO cells
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 462.61, ALogP 5.94, HBA 2, HBD 3, PSA 60.16, QED 0.42
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccc(Br)cc4)cc2C[C@@]3(O)C1C5
InChIKey: VFSKBAPCGVOKRI-RFTKNZGOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 491.39, ALogP 4.14, HBA 5, HBD 2, PSA 65.82, QED 0.54
Compound (SMILES): CCCCCCOc1cccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OC)CCC(=O)C3
InChIKey: OLILNRMPURWOJW-CQSBDTAJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 from rat brain membranes using [3H]DADLE
Measurement: Ki = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 425.61, ALogP 5.06, HBA 4, HBD 0, PSA 38.77, QED 0.52
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc([S+]([O-])c4ccc(Cl)cc4)cc3)nc2c1
InChIKey: XRGRHEXRUIGNAM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 395.87, ALogP 4.15, HBA 3, HBD 2, PSA 94.83, QED 0.51
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(S(=O)(=O)c4ccc(Cl)cc4)cc3)nc2c1
InChIKey: XCCULJHTWCXXQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 411.87, ALogP 3.82, HBA 4, HBD 2, PSA 105.91, QED 0.53
Compound (SMILES): FC(F)(F)c1cnc(Nc2cccc(Cl)c2)nc1Nc1ccc2[nH]cnc2c1
InChIKey: ZOEFLUNJKODZLU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory concentration against Cyclin dependent kinase 1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 404.78, ALogP 5.51, HBA 5, HBD 3, PSA 78.52, QED 0.42
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)c1ccccc1-c1ccccc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: PALXFDQOOVCVKL-FNTODRPOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory activity towards human Melanocortin 4 Receptor
Measurement: Ki = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 630.79, ALogP 4.49, HBA 4, HBD 5, PSA 140.41, QED 0.08