lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccccc1Cl)c1nc2ccccc2s1
InChIKey: OTINZCJGHCVMMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at N-terminal Flag epitope tagged CB1 (unknown origin) expressed in HTLA cells assessed as decrease in CP55940-induced beta-arrestin recruitment pretreated with non-selective cannabinoid receptor agonist CP55940 for 30 mins and measured after 20 mins by Tango assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 302.79, ALogP 3.88, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)cc2)no1
InChIKey: DXJBIXWCJZKEHQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 533.66, ALogP 4.99, HBA 10, HBD 3, PSA 124.34, QED 0.29
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged human HDAC2 expressed in baculovirus infected Sf9 insect cells using BPS HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): CCC[C@H]1CNC(=O)C(=O)N1C[C@@H]1CCCN1C[C@@H](CC1CCCCC1)N1C[C@H](Cc2ccccc2)N(CCc2ccccc2)C(=O)C1=O
InChIKey: ZEPWGRQYGKUKNA-KFIZHRIMSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of ADAM17 in human THP1 cells assessed as inhibition of LPS-stimulated TNFalpha cleavage after 1 hr by AlphaScreen assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 669.91, ALogP 4.44, HBA 5, HBD 1, PSA 93.27, QED 0.3
Compound (SMILES): O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
InChIKey: NZSKSXWSNJEOQY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human ARTD7 (460 to 656) using 250 nM NAD substrate after 2 hrs incubation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 1.37, HBA 5, HBD 1, PSA 65.12, QED 0.92
Compound (SMILES): CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: SQCWABLHLAOJBR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human ARTD7 (460 to 656) using 250 nM NAD substrate after 2 hrs incubation
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 248.33, ALogP 0.4, HBA 4, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)CNCC1(O)CCCCC1)[C@@H]2C(C)C
InChIKey: HXPCYJSJQYLMEV-OAQYLSRUSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells after 10 mins by Rb efflux assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 374.53, ALogP 3.06, HBA 4, HBD 2, PSA 61.8, QED 0.8
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human JAK2 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: NYTCUHJCCYJJIL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human ARTD7 (460 to 656) using 250 nM NAD substrate at 10 uM after 2 hrs incubation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: ZKKFHBDYTOSSFW-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of human ARTD7 (460 to 656) using 250 nM NAD substrate at 10 uM after 2 hrs incubation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 3.84, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: XODSGAMMDBEEFN-ZSOGYDGISA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 34000 nM (pChEMBL 4.468999862670898)
Descriptors: MW 391.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): Nc1nccc2cc(N[C@H]3C(=O)NCc4cccc(c4)NC(=O)CCCc4ccc3cc4)ccc12
InChIKey: LXFPTSIBSQOGTO-AREMUKBSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 465.56, ALogP 4.56, HBA 5, HBD 4, PSA 109.14, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: JODGCVISYXBBJZ-MUUNZHRXSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 557.68, ALogP 4.36, HBA 7, HBD 4, PSA 143.28, QED 0.29
Compound (SMILES): CC(C)S(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: WZPQELXAUSQFQX-GDLZYMKVSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 571.7, ALogP 4.74, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): CC(C)(C)S(=O)(=O)c1ccc2cc1CNC(=O)C(Nc1ccc3c(N)nccc3c1)c1ccc(cc1)CCCC(=O)N2
InChIKey: ZOWREHOVFWKKPQ-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 585.73, ALogP 5.13, HBA 7, HBD 4, PSA 143.28, QED 0.26
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc(C(=N)N)cc1)c1ccc(cc1)CCCC(=O)N2
InChIKey: HLENBKTVSREWEE-AREMUKBSSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 533.65, ALogP 3.51, HBA 6, HBD 5, PSA 154.24, QED 0.25
Compound (SMILES): CCS(=O)(=O)c1ccc2cc1CNC(=O)[C@H](Nc1ccc3c(N)nccc3c1)c1ccc(c(C)c1)CCCC(=O)N2
InChIKey: YLOURKKYJRCESD-GDLZYMKVSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibition of human recombinant TF/F7a complex using S2288 as substrate preincubated for 15 mins followed by protein addition measured for 60 mins
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 571.7, ALogP 4.66, HBA 7, HBD 4, PSA 143.28, QED 0.28
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3c2CCCC3)c(F)c1
InChIKey: BQKPQRMICRYEPE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.82, ALogP 5.63, HBA 4, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3c2CCCC3)c(F)c1
InChIKey: PCWVUKNALKMATE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.89, ALogP 5.49, HBA 4, HBD 1, PSA 72.19, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O
InChIKey: GIYKJPISDNWSJD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at GAL4-fused human LXRbeta expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.85, ALogP 4.56, HBA 6, HBD 2, PSA 104.79, QED 0.45
Compound (SMILES): O=C(O)c1cc2sc(Nc3cccc(Br)c3)nc2cc1O
InChIKey: KYLBEQUYHODPLX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTP1B using pNPP substrate by spectrophotometry
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 365.21, ALogP 4.21, HBA 5, HBD 3, PSA 82.45, QED 0.65
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)cc2)no1
InChIKey: DXJBIXWCJZKEHQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) (unknown origin) expressed in baculovirus infected Sf9 insect cells using poly (Glu,Tyr) 4:1 as substrate measured after 150 mins in presence of ATP by ADP-glo reagent based luminescence assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 533.66, ALogP 4.99, HBA 10, HBD 3, PSA 124.34, QED 0.29
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal His/FLAG-tagged human HDAC1 expressed in baculovirus infected Sf9 insect cells using BPS HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
InChIKey: NZSKSXWSNJEOQY-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human ARTD10 (809 to 1017) using 500 nM NAD substrate after 2.5 hrs incubation
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 325.42, ALogP 1.37, HBA 5, HBD 1, PSA 65.12, QED 0.92
Compound (SMILES): CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: SQCWABLHLAOJBR-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human ARTD10 (809 to 1017) using 500 nM NAD substrate after 2.5 hrs incubation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 248.33, ALogP 0.4, HBA 4, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: NYTCUHJCCYJJIL-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human ARTD10 (809 to 1017) using 500 nM NAD substrate at 10 uM after 2.5 hrs incubation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: ZKKFHBDYTOSSFW-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q53GL7
Assay: Inhibition of human ARTD10 (809 to 1017) using 500 nM NAD substrate at 10 uM after 2.5 hrs incubation
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.37, ALogP 3.84, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): Cc1cc(C(=O)O)nc(N2C[C@H]3C[C@@H](c4ccccc4C(F)(F)F)C[C@H]3C2)n1
InChIKey: XODSGAMMDBEEFN-ZSOGYDGISA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPARgamma (unknown origin) assessed as inhibition by agonist-induced corepressor NCoR release assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 391.39, ALogP 4.13, HBA 4, HBD 1, PSA 66.32, QED 0.85
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3c2CCCC3)c(F)c1
InChIKey: BQKPQRMICRYEPE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.82, ALogP 5.63, HBA 4, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3c2CCCC3)c(F)c1
InChIKey: PCWVUKNALKMATE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.89, ALogP 5.49, HBA 4, HBD 1, PSA 72.19, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O
InChIKey: GIYKJPISDNWSJD-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at GAL4-fused human LXRalpha expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.85, ALogP 4.56, HBA 6, HBD 2, PSA 104.79, QED 0.45
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of full length N-terminal GST-tagged human HDAC6 expressed in baculovirus infected Sf9 insect cells using HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): O=c1[nH]c(N2CCN(Cc3ccncc3)CC2)nc2c1CCCC2
InChIKey: NZSKSXWSNJEOQY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 325.42, ALogP 1.37, HBA 5, HBD 1, PSA 65.12, QED 0.92
Compound (SMILES): CN1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1
InChIKey: SQCWABLHLAOJBR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 248.33, ALogP 0.4, HBA 4, HBD 1, PSA 52.23, QED 0.78
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human JAK3 kinase domain using biotin-Lyn-substrate-2 as substrate incubated for 1 hr by ELISA method
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): CC(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: NYTCUHJCCYJJIL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 234.42 nM (pChEMBL 6.630000114440918)
Descriptors: MW 266.34, ALogP 3.66, HBA 2, HBD 2, PSA 41.13, QED 0.87
Compound (SMILES): CC(C)(C)c1ccc(C2NC(=O)c3ccccc3N2)cc1
InChIKey: ZKKFHBDYTOSSFW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of human TNKS2 (956 to 1161 and 873 to 1161) using 500 nM NAD substrate after 20 mins incubation by fluorescence assay
Measurement: IC50 = 154.88 nM (pChEMBL 6.809999942779541)
Descriptors: MW 280.37, ALogP 3.84, HBA 2, HBD 2, PSA 41.13, QED 0.83
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C(F)(F)F)n3c2CCCC3)c(F)c1
InChIKey: BQKPQRMICRYEPE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 466.82, ALogP 5.63, HBA 4, HBD 1, PSA 72.19, QED 0.4
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3c2CCCC3)c(F)c1
InChIKey: PCWVUKNALKMATE-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.89, ALogP 5.49, HBA 4, HBD 1, PSA 72.19, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2nc(C(=O)c3c(Cl)cccc3C3CC3)n3cccnc23)cc1O
InChIKey: GIYKJPISDNWSJD-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at GAL4-fused human PXR expressed in HEK293T cells assessed as activation of basal transcriptional activity after 20 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.85, ALogP 4.56, HBA 6, HBD 2, PSA 104.79, QED 0.45
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculovirus infected Sf9 insect cells using BPS HDAC class 2a substrate after 30 mins by fluorescence assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of N-terminal GST-tagged/C-terminal His-tagged human HDAC10 (1 to 481 residues) expressed in baculovirus infected Sf9 insect cells using BPS HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full length C-terminal FLAG/His-tagged human HDAC1 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant full length human HDAC2 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant full length C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human HDAC6 using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of full length C-terminal His-tagged human HDAC8 expressed in baculovirus infected Sf9 cells using Ac-peptide-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 240 mins by fluorescence based assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCS)OC1=O
InChIKey: VEDPEVJAYWVUSJ-BNVDZZMOSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 496.68, ALogP 2.34, HBA 9, HBD 3, PSA 109.75, QED 0.34
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of CSK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/CycA (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin)
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of CaMK2a (unknown origin)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: Inhibition of p70S6K (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Aurora kinase C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQB9
Assay: Inhibition of AurC (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of CK1delta (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Mitogen-activated protein kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13233
Assay: Inhibition of MEKK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF1 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Mitogen-activated protein kinase kinase kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of MLK1 (unknown origin)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of BMPR1A (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): N#Cc1ccc(N2CC[C@@H](Nc3c(C(N)=O)cnc4[nH]ccc34)[C@@H](F)C2)nc1
InChIKey: OHNNRNYUHNGDNO-LSDHHAIUSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.4, ALogP 1.96, HBA 6, HBD 3, PSA 123.72, QED 0.64
Compound (SMILES): CN1CCCN(c2cccnc2)CC1
InChIKey: OXCIHVBAXPHXPZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-cytisine from alpha4beta2 nicotine acetylcholine receptor in Wistar rat cerebral cortex after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 191.28, ALogP 1.22, HBA 3, HBD 0, PSA 19.37, QED 0.67
Compound (SMILES): CN(C)CCOc1cncc(-c2cncc(OCCN(C)C)c2)c1
InChIKey: HLXBLFRALJAWET-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 330.43, ALogP 2.02, HBA 6, HBD 0, PSA 50.72, QED 0.7
Compound (SMILES): CN(C)CCOc1cncc(N2CC3CNCC(C3)C2)c1
InChIKey: YXMGPQOPWMCEQM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 0.188 nM (pChEMBL 9.729999542236328)
Descriptors: MW 290.41, ALogP 1.07, HBA 5, HBD 1, PSA 40.63, QED 0.88
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CC3CNCC(C3)C2)c1
InChIKey: PRPCDQMJSPENKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 307.41, ALogP 1.81, HBA 4, HBD 1, PSA 27.74, QED 0.9
Compound (SMILES): CN(C)CCOc1cc(N2CC3CNCC(C3)C2)cc(F)c1F
InChIKey: WIERAJLMGIOHMK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 325.4, ALogP 1.95, HBA 4, HBD 1, PSA 27.74, QED 0.9
Compound (SMILES): CN(C)CCOc1cncc(N2CCCNCC2)c1
InChIKey: ABVATCLFCWYNAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 264.37, ALogP 0.82, HBA 5, HBD 1, PSA 40.63, QED 0.85
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CCCNCC2)c1
InChIKey: DYHLEGORWVSSIK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.37, ALogP 1.57, HBA 4, HBD 1, PSA 27.74, QED 0.89
Compound (SMILES): CN(C)CCOc1cc(N2CCCNCC2)cc(F)c1F
InChIKey: VWGXIYOCBYFLTJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 299.36, ALogP 1.7, HBA 4, HBD 1, PSA 27.74, QED 0.9
Compound (SMILES): CN(C)CCOc1cncc(N2CCCN(C)CC2)c1
InChIKey: MXSHXOCKHRJMKI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 278.4, ALogP 1.16, HBA 5, HBD 0, PSA 31.84, QED 0.81
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CCCN(C)CC2)c1
InChIKey: FYRQSOOBVZIYSD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.4, ALogP 1.91, HBA 4, HBD 0, PSA 18.95, QED 0.83
Compound (SMILES): CN(C)CCOc1cc(N2CCCN(C)CC2)cc(F)c1F
InChIKey: SFDFERGJTLIYSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.39, ALogP 2.05, HBA 4, HBD 0, PSA 18.95, QED 0.83
Compound (SMILES): CN(C)CCOc1cncc(N2CCNCC2)c1
InChIKey: NAVSPSPFZUJZIM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 145.2 nM (pChEMBL 6.840000152587891)
Descriptors: MW 250.35, ALogP 0.43, HBA 5, HBD 1, PSA 40.63, QED 0.82
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CCNCC2)c1
InChIKey: QHWUFIBUAAOLAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 267.35, ALogP 1.18, HBA 4, HBD 1, PSA 27.74, QED 0.87
Compound (SMILES): CN(C)CCOc1cc(N2CCNCC2)cc(F)c1F
InChIKey: KPCFZMNSTDTLEQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 285.34, ALogP 1.31, HBA 4, HBD 1, PSA 27.74, QED 0.88
Compound (SMILES): CN(C)CCOc1cncc(N2CCN(C)CC2)c1
InChIKey: JPGAGIAHIFFHND-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 66.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 264.37, ALogP 0.77, HBA 5, HBD 0, PSA 31.84, QED 0.78
Compound (SMILES): CN(C)CCOc1cc(F)cc(N2CCN(C)CC2)c1
InChIKey: ZMERABHZOGNDAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 281.38, ALogP 1.52, HBA 4, HBD 0, PSA 18.95, QED 0.81
Compound (SMILES): CN(C)CCOc1cc(N2CCN(C)CC2)cc(F)c1F
InChIKey: BWPQQUNAHHQNLP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 299.37, ALogP 1.66, HBA 4, HBD 0, PSA 18.95, QED 0.82
Compound (SMILES): CN(C)CCOc1cncc(N2CCC2)c1
InChIKey: WTCYXSGBHCPBQL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 221.3, ALogP 1.23, HBA 4, HBD 0, PSA 28.6, QED 0.75
Compound (SMILES): CN(C)CCOc1cncc(N2CCCC2)c1
InChIKey: YARLOACCXFVQRQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 235.33, ALogP 1.62, HBA 4, HBD 0, PSA 28.6, QED 0.78
Compound (SMILES): CN(C)CCOc1cncc(N2CCCCC2)c1
InChIKey: UJICCOKPNCAOLV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 249.36, ALogP 2.01, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): CN(C)CCOc1cncc(N2CCOCC2)c1
InChIKey: FDVBGOATVVSKNP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 251.33, ALogP 0.86, HBA 5, HBD 0, PSA 37.83, QED 0.78
Compound (SMILES): CN(C)CCOc1cncc(N2CCC(O)CC2)c1
InChIKey: NWDCEQZQCDMMAQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-epibatidine from Sprague-Dawley rat brain alpha4beta2 nicotine acetylcholine receptor after 90 mins by radioligand displacement assay
Measurement: Ki = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 265.36, ALogP 0.98, HBA 5, HBD 1, PSA 48.83, QED 0.86
Compound (SMILES): CN1CCCC1c1cncc(C2CCCN2C)c1
InChIKey: CFMWWRWPGBAHFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]-nicotine from alpha4beta2 nicotine acetylcholine receptor in rat brain membranes after 90 mins by liquid scintillation spectrometric analysis
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 245.37, ALogP 2.62, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): COc1cc(C(=O)c2cccc3c2ccn3C)c(O)c(OC)c1OC
InChIKey: RQJPASTYYAJBDJ-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization after 30 mins
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 341.36, ALogP 3.14, HBA 6, HBD 1, PSA 69.92, QED 0.72
Compound (SMILES): COc1cc(C(=O)c2ccc3c(ccn3C)c2)c(O)c(OC)c1OC
InChIKey: GESIDFQWZILMBW-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization after 30 mins
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 341.36, ALogP 3.14, HBA 6, HBD 1, PSA 69.92, QED 0.72
Compound (SMILES): COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3O)c[nH]c2c1
InChIKey: MGNUPKWPPHHAMF-UHFFFAOYSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q6B856
Assay: Inhibition of bovine brain tubulin polymerization after 30 mins
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 357.36, ALogP 3.14, HBA 6, HBD 2, PSA 90.01, QED 0.66
Compound (SMILES): CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: HPNMDJGBYAGWBA-FKTZSNCHSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 491.74
Compound (SMILES): CC[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: ULYYZPXBZRDUFF-FWKNEGEMSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 463.68
Compound (SMILES): C=C(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: YVYLWUFSJREXHZ-LKMXRZIPSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 475.7
Compound (SMILES): CC(C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C.c1ccncc1
InChIKey: NDNRCUUMSPCMSI-LKMXRZIPSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 477.71
Compound (SMILES): C[C@]12CC[C@@H](OS(=O)(=O)O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](I)CC[C@@H]12.c1ccncc1
InChIKey: FCNWSODNGJCTNE-IZJNMLJFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 561.53
Compound (SMILES): C[C@@]12CCC[C@H]1[C@@H]1CC[C@@H]3C[C@H](OS(=O)(=O)O)CC[C@]3(C)[C@H]1CC2.c1ccncc1
InChIKey: PZBQACUEBPBXOH-VHIFEOQXSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13224
Assay: Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of glutamate-evoked current by whole-cell voltage-clamp method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 435.63