lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Cc1ccc2ccc3ncc(-c4cnn(C)c4)cc3c(=O)c2c1
InChIKey: UXZZYCXKWFYWMW-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin)-catalyzed N-biotinylated EQEDEPEGDYFEWLECONH2 phosphorylation by TR-FRET assay
Measurement: IC50 = 1888 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.4, ALogP 2.44, HBA 5, HBD 1, PSA 76.88, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3c(N)cccc3Cl)CCCCC2)CC1
InChIKey: JNLBIGAUODXCNF-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 457.04, ALogP 2.71, HBA 5, HBD 2, PSA 95.74, QED 0.61
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccccc3)CCCCC2)CC1
InChIKey: TZGCIYBEOJISSX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
Descriptors: MW 407.58, ALogP 2.48, HBA 4, HBD 1, PSA 69.72, QED 0.75
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccccc3C(F)(F)F)CCCCC2)CC1
InChIKey: RJKVNLIDWWKZFN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 48.5 nM (pChEMBL 7.309999942779541)
Descriptors: MW 475.58, ALogP 3.5, HBA 4, HBD 1, PSA 69.72, QED 0.66
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccccc3OC(F)(F)F)CCCCC2)CC1
InChIKey: ZJPOIUAPFIZXRO-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.58, ALogP 3.38, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3)CCCCC2)CC1
InChIKey: MQHMTCNEJOYTMM-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 442.03, ALogP 3.13, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(OC(F)(F)F)cc3)CCCCC2)CC1
InChIKey: IXFWDBJRUPITNV-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 491.58, ALogP 3.38, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3cccc(OC(F)(F)F)c3)CCCCC2)CC1
InChIKey: YZRAOMKEBFFPII-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 491.58, ALogP 3.38, HBA 5, HBD 1, PSA 78.95, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3cccc(C(F)(F)F)c3Cl)CCCCC2)CC1
InChIKey: VRJAZCJBWPXQIN-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 77.9 nM (pChEMBL 7.110000133514404)
Descriptors: MW 510.02, ALogP 4.15, HBA 4, HBD 1, PSA 69.72, QED 0.6
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(OC)cc3F)CCCCC2)CC1
InChIKey: RDGWRKUKCQEEHQ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 17.1 nM (pChEMBL 7.769999980926514)
Descriptors: MW 455.6, ALogP 2.62, HBA 5, HBD 1, PSA 78.95, QED 0.65
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(Cl)cc3Cl)CCCCC2)CC1
InChIKey: UOVNJWABMVOCSX-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 476.47, ALogP 3.78, HBA 4, HBD 1, PSA 69.72, QED 0.65
Compound (SMILES): CCCS(=O)(=O)N1CCN(C2(CNC(=O)c3ccc(F)cc3C)CCCCC2)CC1
InChIKey: WGPUIGYRHWZLQD-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of GlyT1a in human JAR cells assessed as inhibition of [3H]glycine uptake by scintillation proximity assay
Measurement: IC50 = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 439.6, ALogP 2.92, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): Oc1ccc(CNC23CC4CC(CC(C4)C2)C3)c(O)c1
InChIKey: GAMDEGHFZQQGSD-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus M2 ion channel V27A mutant by two-electrode voltage clamp assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.38, ALogP 3.16, HBA 3, HBD 3, PSA 52.49, QED 0.79
Compound (SMILES): O=C1OC(c2cc(I)c(O)c(I)c2)(c2c(I)cc(O)cc2I)c2ccccc21
InChIKey: FSEVMRBUPGTANR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inverse agonist activity at CCR4 in human HTLA cells assessed as depression of basal activity incubated for 20 mins by beta arrestin-recruitment mediated luciferase reporter gene assay in absence of CCL22
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 821.91, ALogP 5.98, HBA 4, HBD 2, PSA 66.76, QED 0.25
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BHQDUEIUHBHLON-JGGKKDDOSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7 (unknown origin)-mediated omniMMP degradation
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 759.82, ALogP -0.34, HBA 9, HBD 12, PSA 314.94, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@@H](O)C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BHQDUEIUHBHLON-GXPIJPPGSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated insulin degradation
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 759.82, ALogP -0.34, HBA 9, HBD 12, PSA 314.94, QED 0.02
Compound (SMILES): C=CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1
InChIKey: RGXAXYLGCICSGR-UXHICEINSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated insulin degradation
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 469.54, ALogP 1.37, HBA 6, HBD 6, PSA 166.63, QED 0.05
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NO
InChIKey: NGBDRUKCEWTPAF-YXINZVNLSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated insulin degradation
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 701.79, ALogP 0.52, HBA 8, HBD 11, PSA 277.64, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)CCC(=O)O)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NO
InChIKey: CMVUAWOMMQTCFN-FPCALVHFSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated insulin degradation
Measurement: Ki = 833 nM (pChEMBL 6.079999923706055)
Descriptors: MW 678.75, ALogP -0.25, HBA 9, HBD 11, PSA 282.08, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)NCCNc1cccc2c(S(=O)(=O)O)cccc12)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N(C(=O)c1ccccc1)[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)NO
InChIKey: VZHNNIDQCHBLRE-WNDGNIDMSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated insulin degradation
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 1064.19
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](Cc2cnc[nH]2)NC(=O)[C@@H](CC(=O)O)NC(=O)CC[C@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](CCCNC(=N)N)C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)NO)NC(=O)[C@@H](CCCNC(=N)N)NC1=O
InChIKey: ZCHFLKADFJILAX-LZAOUXPHSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated insulin degradation
Measurement: Ki = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 1352.53
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(N)=O
InChIKey: ISWGHAHDEZLEFR-SJORKVTESA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 428.49, ALogP 0.13, HBA 5, HBD 7, PSA 183.42, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BZKOMDWHRRVIDX-DFZCOPKLSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 743.82, ALogP 0.69, HBA 8, HBD 11, PSA 294.71, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(N)=O
InChIKey: ISWGHAHDEZLEFR-IRXDYDNUSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 428.49, ALogP 0.13, HBA 5, HBD 7, PSA 183.42, QED 0.09
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GKJYUVFJPIJHOK-BDGPUAICSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 630.71, ALogP 0.31, HBA 7, HBD 10, PSA 248.54, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: NJAHRDUAPNLICL-IKGGRYGDSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 7750 nM (pChEMBL 5.110000133514404)
Descriptors: MW 444.49, ALogP -0.9, HBA 6, HBD 8, PSA 203.65, QED 0.07
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@@H](O)C(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: GKJYUVFJPIJHOK-GYUKIKGESA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 630.71, ALogP 0.31, HBA 7, HBD 10, PSA 248.54, QED 0.03
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@@H](O)C(=O)NO)C(N)=O
InChIKey: NJAHRDUAPNLICL-IXDOHACOSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.49, ALogP -0.9, HBA 6, HBD 8, PSA 203.65, QED 0.07
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(N)=O
InChIKey: QSBNBKADDGUXQE-MSOLQXFVSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 442.52, ALogP 0.52, HBA 5, HBD 7, PSA 183.42, QED 0.08
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(N)=O
InChIKey: QSBNBKADDGUXQE-ROUUACIJSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 442.52, ALogP 0.52, HBA 5, HBD 7, PSA 183.42, QED 0.08
Compound (SMILES): N=C(N)NCCCC[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)[C@H](O)C(=O)NO)C(N)=O
InChIKey: SPPAWRHLLTTWGQ-SQNIBIBYSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 458.52, ALogP -0.51, HBA 6, HBD 8, PSA 203.65, QED 0.07
Compound (SMILES): C=CCOC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)NO)Cc1ccc2ccccc2c1
InChIKey: RGXAXYLGCICSGR-PMACEKPBSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 469.54, ALogP 1.37, HBA 6, HBD 6, PSA 166.63, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)[C@H](CC(=O)NO)Cc1ccc2ccccc2c1
InChIKey: XVPKZNPMQMJTQL-NYKRYVCLSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated FRET1 degradation
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 742.83, ALogP 1.79, HBA 8, HBD 10, PSA 268.69, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: BZKOMDWHRRVIDX-GKIXMTHWSA-N
Target: Insulin-degrading enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P14735
Assay: Inhibition of human recombinant IDE-mediated insulin degradation
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 743.82, ALogP 0.69, HBA 8, HBD 11, PSA 294.71, QED 0.02
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3ccc(OC)cc3)ccc21
InChIKey: RXIXQJPLKHUABH-XFXZXTDPSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.4, ALogP 1.98, HBA 6, HBD 1, PSA 90.93, QED 0.63
Compound (SMILES): CNC(=O)/C=C1/COc2c1ccc(OS(=O)(=O)c1ccc(OC)cc1)c2C
InChIKey: SCUFBOFSKIKNEI-RAXLEYEMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 389.43, ALogP 2.29, HBA 6, HBD 1, PSA 90.93, QED 0.62
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OS(=O)(=O)CCC(F)(F)F)ccc21
InChIKey: BSUGXTFBDJHTEX-TWGQIWQCSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 365.33, ALogP 1.87, HBA 5, HBD 1, PSA 81.7, QED 0.64
Compound (SMILES): CNC(=O)/C=C1/COc2c1ccc(OS(=O)(=O)CCC(F)(F)F)c2C
InChIKey: ITJKTMHWRRUOAU-YFHOEESVSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 379.36, ALogP 2.18, HBA 5, HBD 1, PSA 81.7, QED 0.63
Compound (SMILES): CCNC(=O)/C=C1/COc2cc(OS(=O)(=O)c3cccc(Cl)c3)ccc21
InChIKey: XVPYAQNTNOFACF-WQLSENKSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 393.85, ALogP 3.02, HBA 5, HBD 1, PSA 81.7, QED 0.62
Compound (SMILES): CNC(=O)Cc1coc2cc(OS(=O)(=O)c3cccc(Cl)c3)ccc12
InChIKey: BDKONCSXFXCMKC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of MAO-A in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 409 nM (pChEMBL 6.389999866485596)
Descriptors: MW 379.82, ALogP 3.14, HBA 5, HBD 1, PSA 85.61, QED 0.69
Compound (SMILES): CNC(=O)/C=C1/COc2cc(OCc3cccc(Cl)c3)ccc21
InChIKey: APLUZGIVZVUQFX-JYRVWZFOSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 329.78, ALogP 3.44, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CNC(=O)Cc1coc2cc(OCc3cccc(Cl)c3)ccc12
InChIKey: LTVKFFPWIZIXIO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 329.78, ALogP 3.95, HBA 3, HBD 1, PSA 51.47, QED 0.77
Compound (SMILES): CNC(=O)Cc1cc(=O)oc2cc(OS(=O)(=O)c3cccc(Cl)c3)ccc12
InChIKey: NYERASRLDJJUTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 407.83, ALogP 2.5, HBA 6, HBD 1, PSA 102.68, QED 0.51
Compound (SMILES): CNCc1cc(=O)oc2cc(OS(=O)(=O)c3cccc(Cl)c3)ccc12
InChIKey: LKOVLLARVUQHIJ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 379.82, ALogP 2.93, HBA 6, HBD 1, PSA 85.61, QED 0.54
Compound (SMILES): NCc1cc(=O)oc2cc(OS(=O)(=O)c3cccc(Cl)c3)ccc12
InChIKey: UIHTWLPAFBPXMI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in Sprague-Dawley rat brain mitochondrial suspension using kynuramine as substrate incubated for 5 mins prior to substrate addition measured for 5 mins by spectrophotometry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 365.79, ALogP 2.67, HBA 6, HBD 1, PSA 99.6, QED 0.56
Compound (SMILES): C[n+]1c(C#CCOc2ccc(Cl)cc2)cccc1C#CCOc1ccc(Cl)cc1
InChIKey: GNMYWKHLMGDVKX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 31077 nM (pChEMBL 4.510000228881836)
Descriptors: MW 423.32, ALogP 4.68, HBA 2, HBD 0, PSA 22.34, QED 0.45
Compound (SMILES): C[n+]1c(CCCOc2ccccc2)cccc1CCCOc1ccccc1
InChIKey: HLXANZVXURKUJH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 362.49, ALogP 4.53, HBA 2, HBD 0, PSA 22.34, QED 0.39
Compound (SMILES): COc1ccc(OCCCc2cccc(CCCOc3ccc(OC)cc3)[n+]2C)cc1
InChIKey: ZARKHSFEAGMUCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.55, ALogP 4.55, HBA 4, HBD 0, PSA 40.8, QED 0.32
Compound (SMILES): C[n+]1c(CCCOc2ccc(Cl)cc2)cccc1CCCOc1ccc(Cl)cc1
InChIKey: KVXDNUSQIINBHQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 431.38, ALogP 5.84, HBA 2, HBD 0, PSA 22.34, QED 0.3
Compound (SMILES): C[n+]1c(CCCOc2cccc(Cl)c2)cccc1CCCOc1cccc(Cl)c1
InChIKey: QFFKVCQMDMVJGD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 431.38, ALogP 5.84, HBA 2, HBD 0, PSA 22.34, QED 0.3
Compound (SMILES): C[n+]1c(CCCOc2ccccc2Cl)cccc1CCCOc1ccccc1Cl
InChIKey: YIXCZNDGIANWJE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 431.38, ALogP 5.84, HBA 2, HBD 0, PSA 22.34, QED 0.3
Compound (SMILES): c1ccc(OCc2cccc(COc3ccccc3)n2)cc1
InChIKey: GGMVMHVPZZUXBS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 291.35, ALogP 4.24, HBA 3, HBD 0, PSA 31.35, QED 0.68
Compound (SMILES): C[n+]1c(COc2ccccc2)cccc1COc1ccccc1
InChIKey: WRUVHZFRRXADMC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 767 nM (pChEMBL 6.119999885559082)
Descriptors: MW 306.39, ALogP 3.67, HBA 2, HBD 0, PSA 22.34, QED 0.65
Compound (SMILES): c1ccc(CCc2cccc(CCc3ccccc3)n2)cc1
InChIKey: BTLPCKQSQHIHRK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 1608 nM (pChEMBL 5.789999961853027)
Descriptors: MW 287.41, ALogP 4.65, HBA 1, HBD 0, PSA 12.89, QED 0.64
Compound (SMILES): C[n+]1c(CCc2ccccc2)cccc1CCc1ccccc1
InChIKey: KLTDNTJBIMLXDF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 466 nM (pChEMBL 6.329999923706055)
Descriptors: MW 302.44, ALogP 4.08, HBA 0, HBD 0, PSA 3.88, QED 0.6
Compound (SMILES): Cc1ccc(CCN(C)CCOc2ccc(C)cc2)cc1
InChIKey: QJPPPZCHXXVCQL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 283.42, ALogP 3.86, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): Cc1ccc(OCC#Cc2cc(N)cc(C#CCOc3ccc(C)cc3)n2)cc1
InChIKey: VAMDOXBRCOTQCP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.46, ALogP 4.14, HBA 4, HBD 1, PSA 57.37, QED 0.69
Compound (SMILES): Cc1ccc(OCCCc2cc(N)cc(CCCOc3ccc(C)cc3)n2)cc1
InChIKey: QFABWSMCBRDEAQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG K+ channel expressed in HEK293 cells after 15 mins by patch clamp assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 390.53, ALogP 5.3, HBA 4, HBD 1, PSA 57.37, QED 0.48
Compound (SMILES): Clc1ccc(OCCCc2cccc(CCCOc3ccc(Cl)cc3)n2)cc1
InChIKey: QPMAINVCDSPOOY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 9.9 nM (pChEMBL 8)
Descriptors: MW 416.35, ALogP 6.41, HBA 3, HBD 0, PSA 31.35, QED 0.36
Compound (SMILES): Cc1ccc(Cc2cccc(COc3ccc(C)cc3)n2)cc1
InChIKey: XRNKKDKAXAGLDX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 303.41, ALogP 4.87, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): Cc1ccc(Cc2ccnc(COc3ccc(C)cc3)c2)cc1
InChIKey: JOCXGMJRXMANRQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 303.41, ALogP 4.87, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): Cc1ccc(Cc2cccc(COc3ccc(C)cc3)[n+]2C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: JTUWPASQRRERPA-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 318.44, ALogP 4.3, HBA 1, HBD 0, PSA 13.11, QED 0.64
Compound (SMILES): Cc1ccc(Cc2cc[n+](C)c(COc3ccc(C)cc3)c2)cc1.O=S(=O)([O-])C(F)(F)F
InChIKey: HJABZUPXALWZRH-UHFFFAOYSA-M
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 318.44, ALogP 4.3, HBA 1, HBD 0, PSA 13.11, QED 0.64
Compound (SMILES): Cc1ccc(OCc2cccc(COc3ccc(C)cc3)[n+]2C)cc1
InChIKey: KNRZHDKUBIFDFE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 334.44, ALogP 4.29, HBA 2, HBD 0, PSA 22.34, QED 0.63
Compound (SMILES): Cc1ccc(COCc2cccc(COCc3ccc(C)cc3)[n+]2C)cc1
InChIKey: BQGQVEOXHXEQQD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 362.49, ALogP 4.56, HBA 2, HBD 0, PSA 22.34, QED 0.55
Compound (SMILES): Cc1ccc(CCOCc2cccc(COCCc3ccc(C)cc3)[n+]2C)cc1
InChIKey: XQTBOAKOOMTWBR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG K+ channel expressed in HEK293 cells by scintillation spectrophotometric analysis
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 390.55, ALogP 4.65, HBA 2, HBD 0, PSA 22.34, QED 0.37
Compound (SMILES): O=C(CNC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: LOCPWBZGUDQMCV-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 541.49, ALogP 4.52, HBA 7, HBD 2, PSA 105.98, QED 0.32
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: KSTGTGUMVOFPSQ-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 520.58, ALogP 5.24, HBA 8, HBD 1, PSA 76.88, QED 0.29
Compound (SMILES): O=C(CSc1nc2c(c(=O)n1-c1ccc(F)cc1)SCC2)Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: XRTVRIUITIPABG-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 538.57, ALogP 5.38, HBA 8, HBD 1, PSA 76.88, QED 0.21
Compound (SMILES): O=C(CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1nc2ccccc2s1
InChIKey: ONPBXCZWSZUVLX-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 455.5, ALogP 3.36, HBA 7, HBD 2, PSA 105.98, QED 0.42
Compound (SMILES): O=C(CNC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12)Nc1nc2ccccc2s1
InChIKey: DWKSUZZWWLDGJP-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 473.49, ALogP 3.5, HBA 7, HBD 2, PSA 105.98, QED 0.41
Compound (SMILES): COc1ccccc1-n1nc(C(=O)NCC(=O)Nc2nc3ccccc3s2)c2ccccc2c1=O
InChIKey: QCHBOHCUGYHCNK-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 485.53, ALogP 3.37, HBA 8, HBD 2, PSA 115.21, QED 0.38
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3nc4ccccc4s3)c3ccccc3c2=O)cc1
InChIKey: WIQCGYVBMBZUFG-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 485.53, ALogP 3.37, HBA 8, HBD 2, PSA 115.21, QED 0.38
Compound (SMILES): O=C(CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1nc2ccc(F)cc2s1
InChIKey: CIHYVBZXPUTJRV-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 473.49, ALogP 3.5, HBA 7, HBD 2, PSA 105.98, QED 0.41
Compound (SMILES): O=C(CNC(=O)c1nn(-c2ccccc2)c(=O)c2ccccc12)Nc1nc2ccc(Cl)cc2s1
InChIKey: VWQYORVUTMRUFD-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 489.94, ALogP 4.02, HBA 7, HBD 2, PSA 105.98, QED 0.39
Compound (SMILES): O=C(CNC(=O)c1nn(-c2ccc(F)cc2)c(=O)c2ccccc12)Nc1nc2ccc(Cl)cc2s1
InChIKey: UDEATXOPHSZIOH-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 507.93, ALogP 4.16, HBA 7, HBD 2, PSA 105.98, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(C(=O)NCC(=O)Nc3nc4ccc(Cl)cc4s3)c3ccccc3c2=O)cc1
InChIKey: CFWCWEMLRWJUEF-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 519.97, ALogP 4.03, HBA 8, HBD 2, PSA 115.21, QED 0.35
Compound (SMILES): COc1ccc2nc(NC(=O)CNC(=O)c3nn(-c4ccccc4OC)c(=O)c4ccccc34)sc2c1
InChIKey: ZSRBLZAMRGNDDO-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 515.55, ALogP 3.38, HBA 9, HBD 2, PSA 124.44, QED 0.34
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3)SCC4)sc2c1
InChIKey: CQNNIEUFGGWREX-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.61, ALogP 4.23, HBA 9, HBD 1, PSA 86.11, QED 0.33
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccc(F)cc3)SCC4)sc2c1
InChIKey: BSDIITGTGAAGQF-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 500.6, ALogP 4.37, HBA 9, HBD 1, PSA 86.11, QED 0.31
Compound (SMILES): COc1ccc2nc(NC(=O)CSc3nc4c(c(=O)n3-c3ccccc3OC)SCC4)sc2c1
InChIKey: UDVOQFFPOIBXOR-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Mus musculus
UniProt: Q9JJJ7
Assay: Inhibition of porcupine-mediated Wnt signalling in mouse L cells after 24 hrs by SpringerImages-Topflash reporter assay
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 512.64, ALogP 4.24, HBA 10, HBD 1, PSA 95.34, QED 0.29
Compound (SMILES): O=C(Nc1ccc2oc(-c3ccccc3Br)nc2c1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: HFZZOFWNFNPCTR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at PPARgamma LBD (unknown origin) assessed as recruitment of corepressor NCOR2 to PPARgamma LBD by LanthaScreen TR-FRET assay
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 472.68, ALogP 6.07, HBA 5, HBD 1, PSA 98.27, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: NPQYORAPVDDBMZ-RRKGXFBGSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: Inhibition of caspase-7 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 667.78, ALogP 0.74, HBA 9, HBD 6, PSA 240.16, QED 0.12
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: NFNHDUDACIDJAE-GQNWZVDISA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase-6 (unknown origin)
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 754.86, ALogP 1.8, HBA 9, HBD 7, PSA 255.95, QED 0.09
Compound (SMILES): CCOC(=O)/C=C/[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)c1ccccc1)C(C)C
InChIKey: YPVHLSJXDPMUQA-FXWAWSABSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase-6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 668.7, ALogP 1.83, HBA 9, HBD 6, PSA 226.53, QED 0.1
Compound (SMILES): CC(=O)N1CCN(c2nc(N[C@H](C)c3cnc4ccccc4c3)c3c(n2)C(=O)N(C(C)C)C3)CC1
InChIKey: UCUPKBZOPSOXOE-QGZVFWFLSA-N
Target: P2X2/P2X3 receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X2/3 expressed in HEK-293 cells assessed as inhibition of the intracellular calcium increase after 30 to 40 mins by FLIPR assay
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 473.58, ALogP 3.23, HBA 7, HBD 1, PSA 94.56, QED 0.61
Compound (SMILES): Cc1ccc2c(=O)n([C@H](C)CN)ccc2c1NC(=O)Cc1ccc(C(F)(F)F)c(F)c1
InChIKey: RKIHNKBYTUYHDG-CYBMUJFWSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Inhibition of P2X7 receptor (unknown origin) assessed as inhibition of IL1beta production
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 435.42, ALogP 4.17, HBA 4, HBD 2, PSA 77.12, QED 0.59
Compound (SMILES): CCCC(=O)C1CCN(c2ncnc3c2CN(C(=O)c2ccc(-c4ccccc4)cc2)CC3)CC1
InChIKey: CJZGRIRZVHNUSM-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC2
Assay: Inhibition of TASK-3 (unknown origin)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 468.6, ALogP 4.93, HBA 5, HBD 0, PSA 66.4, QED 0.51
Compound (SMILES): N=c1n(Cc2ccccc2)c2ccccc2n1CC(O)CN1CCOCC1
InChIKey: GDOQTHRXVQRTNH-UHFFFAOYSA-N
Target: Inward rectifier potassium channel 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48050
Assay: Inhibition of Kir2.3 (unknown origin)
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 366.47, ALogP 1.66, HBA 6, HBD 2, PSA 66.41, QED 0.7
Compound (SMILES): Cc1ccn(-c2nc(Nc3ccc(F)cc3)c3ncn(C)c3n2)n1
InChIKey: FHAJWQLFSSJBAK-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of human Kca 2.3 expressed in HEK293 cells by patch clamp technique
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 323.34, ALogP 2.74, HBA 7, HBD 1, PSA 73.45, QED 0.63
Compound (SMILES): CC(C)NCCN(C(C)C)S(=O)(=O)c1ccc(Cl)cc1Cl
InChIKey: IHYZMEAZAIFMTN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of TRPV4 (unknown origin)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 353.32, ALogP 3.39, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Cl)N1CCN(Cc2ccccc2)CC1
InChIKey: AINOSNVWOHLSMQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Agonist activity at TRPV4 (unknown origin)
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 385.32, ALogP 3.5, HBA 3, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): Cc1c(N(Cc2ccc(F)c(C(F)(F)F)c2)S(=O)(=O)c2ccc(C(=O)O)cc2)sc2ccccc12
InChIKey: PIHSZIXJTORHOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Inhibition of TRPM8 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 523.53, ALogP 6.46, HBA 4, HBD 1, PSA 74.68, QED 0.29
Compound (SMILES): CCc1nnnn1-c1cc(C(=O)NC(C)c2cnccn2)cc(-c2ccc(C)cc2)c1
InChIKey: CIFXASDFCMECMA-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 413.49, ALogP 3.48, HBA 7, HBD 1, PSA 98.48, QED 0.52
Compound (SMILES): Cc1ccc(-c2cc(C(=O)N[C@H](C)c3ccc(F)cn3)cc(-c3ncccc3F)c2)nc1
InChIKey: PMEILICYJRXCEI-MRXNPFEDSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2/3 receptor
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 430.46, ALogP 5.28, HBA 4, HBD 1, PSA 67.77, QED 0.47
Compound (SMILES): CC(C)(C)C(=O)ON[C@H](Cc1ccccc1)C(=O)N[C@@H]1CCc2ccccc2N(CC(F)(F)F)C1=O
InChIKey: CCPARYWKMKSOGZ-WOJBJXKFSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human voltage-gated Na channel 1.8 expressed in HEK293 cells
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 505.54, ALogP 3.72, HBA 5, HBD 2, PSA 87.74, QED 0.56
Compound (SMILES): O=C1[C@@H](N2CC[C@H](c3cc(Cl)cc(Cl)c3)C2)CCN1c1ccc(S(=O)(=O)Nc2nccs2)cc1
InChIKey: YGHCKDOMNUKAHH-BTYIYWSLSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08104
Assay: Inhibition of rat voltage-gated Na channel 1.3 in dorsal root ganglion neurons by patch clamp technique
Measurement: IC50 < 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 537.49, ALogP 4.85, HBA 6, HBD 1, PSA 82.61, QED 0.49
Compound (SMILES): O=C(NCc1ccc(Cl)c(C(F)(F)F)c1)c1ccc(S(=O)(=O)Nc2ncc(Cl)s2)cc1
InChIKey: XQACXGBSMVCXGB-UHFFFAOYSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human voltage-gated Na channel 1.3
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 510.35, ALogP 5.2, HBA 5, HBD 2, PSA 88.16, QED 0.48
Compound (SMILES): Cc1nocc1C(=O)Nc1ccc(-c2ccccc2OC(F)(F)F)c(N)n1
InChIKey: LJBDZHNZGFGQNL-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y9
Assay: Inhibition of human Nav1.8 expressed in HEK293 cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 378.31, ALogP 3.78, HBA 6, HBD 2, PSA 103.27, QED 0.72
Compound (SMILES): CC(C)C(=O)Nc1ccc(N(C)C)c(C(=O)N[C@@H](C)c2ccccc2)c1
InChIKey: LDXZFQWWXMRMAS-HNNXBMFYSA-N
Target: Potassium voltage-gated channel subfamily B member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92953
Assay: Inhibition of voltage-gated K channel 2.2 (unknown origin) by automated patch clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.47, ALogP 3.84, HBA 3, HBD 2, PSA 61.44, QED 0.83
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3cccc(OC)c3F)s2)c1
InChIKey: XXGYSORRVIEKQF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of 17beta-HSD2 in human MDA-MB-231 cells using [3H]E2 as substrate after 6 hrs by HPLC analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 371.43, ALogP 4.85, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N(C)c3cccc(C)c3)s2)c1F
InChIKey: XKSCIJURQXCMAZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 8209 nM (pChEMBL 5.090000152587891)
Descriptors: MW 355.43, ALogP 5.15, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3cccc(C)c3F)s2)c1
InChIKey: RXAOGMJZIIAPAS-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 5426 nM (pChEMBL 5.269999980926514)
Descriptors: MW 355.43, ALogP 5.15, HBA 3, HBD 0, PSA 29.54, QED 0.65
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3c(F)ccc(OC)c3F)s2)c1
InChIKey: OBWZVZPRFAHVOO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 4812 nM (pChEMBL 5.320000171661377)
Descriptors: MW 389.42, ALogP 4.99, HBA 4, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3ccc(OC)c(F)c3)s2)c1
InChIKey: JJJNBNRLZNDSMT-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 371.43, ALogP 4.85, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): COc1cccc(N(C)C(=O)c2ccc(-c3ccc(OC)cc3OC)s2)c1
InChIKey: QMPAVJPWVCZIMK-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 1927 nM (pChEMBL 5.710000038146973)
Descriptors: MW 383.47, ALogP 4.72, HBA 5, HBD 0, PSA 48, QED 0.62
Compound (SMILES): Cc1cccc(N(C)C(=O)c2ccc(-c3cccc(O)c3)s2)c1
InChIKey: PBNLBKOTKWEEKO-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human placental cytosolic fraction using [3H]E1 as substrate assessed as formation of E2 by HPLC analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 323.42, ALogP 4.71, HBA 3, HBD 1, PSA 40.54, QED 0.76