lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): FC(F)(F)c1ccc(Cl)cc1CN1CCNc2ncc(-c3ccnc(N4CCNCC4)c3)cc21
InChIKey: AHZCYZMNFBGXAC-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 488.95, ALogP 4.66, HBA 6, HBD 2, PSA 56.32, QED 0.56
Compound (SMILES): CC(=O)N1CCN(c2cc(-c3cnc4c(c3)N(Cc3cc(Cl)ccc3C(F)(F)F)CCN4)ccn2)CC1
InChIKey: KPWGSBOUOGDCIQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK by time-resolved fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 530.98, ALogP 4.92, HBA 6, HBD 1, PSA 64.6, QED 0.52
Compound (SMILES): O=[N+]([O-])c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: FHOXCSDDMCCTPM-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 239.23, ALogP 3.14, HBA 3, HBD 1, PSA 71.82, QED 0.55
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)Nc1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: FCWHDHXYQDTTLM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 469.52, ALogP 4.5, HBA 5, HBD 1, PSA 69.9, QED 0.42
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)Nc1ccc(C)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: BFDPPAOZSQEKNC-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 483.54, ALogP 4.8, HBA 5, HBD 1, PSA 69.9, QED 0.4
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)Nc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: AEASOOHOAHFNDF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 503.96, ALogP 5.15, HBA 5, HBD 1, PSA 69.9, QED 0.37
Compound (SMILES): CC(C)=C[C@@H]1C[C@](O)([C@H]2CC[C@@H]3[C@@H]2CC[C@H]2[C@@]3(C)CC[C@H]3C(C)(C)[C@@H](O)CC[C@]23C)C(=O)O1
InChIKey: ZSEPEQLKKMCFTM-JISXFWJPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 458.68, ALogP 5.66, HBA 4, HBD 2, PSA 66.76, QED 0.41
Compound (SMILES): BrC1=NOC2CC3CNCC(C3)C12
InChIKey: NPBPYBADQAKDGE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in rat cortical membrane
Measurement: Ki = 28500 nM (pChEMBL 4.539999961853027)
Descriptors: MW 245.12, ALogP 1.34, HBA 3, HBD 1, PSA 33.62, QED 0.7
Compound (SMILES): CN1OC2C3CNCC(C3)CC2C1=O.O=C(O)/C=C/C(=O)O
InChIKey: AQGGRFSRGCVVKQ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in rat cortical membrane
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 196.25, ALogP 0, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): CN1OC2CC3CNCC(C3)C2C1=O.O=C(O)/C=C/C(=O)O
InChIKey: BCSZVJOWONLIIH-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in rat cortical membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 196.25, ALogP 0, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): BrC1=NOC2C3CCC(CC12)N3.O=C(O)/C=C/C(=O)O
InChIKey: XIODSYMYSTZWNW-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in rat cortical membrane
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 231.09, ALogP 1.23, HBA 3, HBD 1, PSA 33.62, QED 0.68
Compound (SMILES): COC1=NOC2CC3CCC(N3)C12.O=C(O)/C=C/C(=O)O
InChIKey: KPYNLCHNOVJVDZ-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in rat cortical membrane
Measurement: Ki = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 182.22, ALogP 0.49, HBA 4, HBD 1, PSA 42.85, QED 0.59
Compound (SMILES): Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: OCJWYBKRHNXUME-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of purified recombinant soluble human CD73 expressed in Sf9 cells [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 441.23, ALogP -2.34, HBA 11, HBD 7, PSA 243.34, QED 0.23
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: XGMFBMLUJMADSO-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 485.48, ALogP 4.26, HBA 7, HBD 4, PSA 154.27, QED 0.3
Compound (SMILES): N#Cc1c(-c2cccc(C(=O)NCCN)c2)cc(-c2ccc(F)cc2O)nc1NC(=O)c1ccco1
InChIKey: PUDFGMVGMMFFOK-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 485.48, ALogP 3.67, HBA 7, HBD 4, PSA 154.27, QED 0.31
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC(=O)Nc1ccc([N+](=O)[O-])cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: QTYAKJDRZNQLMN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 514.51, ALogP 4.4, HBA 7, HBD 1, PSA 113.04, QED 0.22
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCC[n+]1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: AZKSHDVDPMYTQP-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 428.49, ALogP 3.45, HBA 4, HBD 0, PSA 44.68, QED 0.46
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC[n+]1ccccc1)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: MRFUGIMOJJXQAA-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 442.52, ALogP 3.84, HBA 4, HBD 0, PSA 44.68, QED 0.34
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCC[n+]1cccc(C)c1)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: ASYHLSFXMGIGIJ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 442.52, ALogP 3.76, HBA 4, HBD 0, PSA 44.68, QED 0.44
Compound (SMILES): Cn1cncc1CNC(=O)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: DDKMQUXLSUUYKL-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged recombinant INSR catalytic domain expressed in baculovirus-infected Sf21 cells after 80 mins by IMAP assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.48, ALogP 3.81, HBA 4, HBD 3, PSA 91.39, QED 0.4
Compound (SMILES): Cn1nccc1CNC(=O)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: UNSQAAWBZNDRBH-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged recombinant INSR catalytic domain expressed in baculovirus-infected Sf21 cells after 80 mins by IMAP assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.48, ALogP 3.81, HBA 4, HBD 3, PSA 91.39, QED 0.4
Compound (SMILES): CC(C)CN(C)C(=O)c1ccc2cc(-c3cc(Cc4ccccc4)[nH]n3)[nH]c2c1
InChIKey: GMHOHSUOFMIZEG-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of GST-tagged recombinant INSR catalytic domain expressed in baculovirus-infected Sf21 cells after 80 mins by IMAP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.5, ALogP 4.88, HBA 2, HBD 2, PSA 64.78, QED 0.5
Compound (SMILES): COC1=NOC2C3CCC(CC12)N3.O=C(O)/C=C/C(=O)O
InChIKey: KGAQMAKOVFURAV-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in rat cortical membrane
Measurement: Ki = 28200 nM (pChEMBL 4.550000190734863)
Descriptors: MW 182.22, ALogP 0.49, HBA 4, HBD 1, PSA 42.85, QED 0.59
Compound (SMILES): CN1OC2CC3CCC(N3)C2C1=O.O=C(O)/C=C/C(=O)O
InChIKey: ZVTWPGZLXRZQQL-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in rat cortical membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP -0.1, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CN1OC2C3CCC(CC2C1=O)N3.O=C(O)/C=C/C(=O)O
InChIKey: AIFSSPSTLSJLCA-WLHGVMLRSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in rat cortical membrane
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 182.22, ALogP -0.1, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): CC(=O)C1=CC[C@H]2CC[C@@H]1N2
InChIKey: DYSCFNKIZDWMSK-CBAPKCEASA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-Bungarotoxin from alpha7 nAChR in rat cortical membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 151.21, ALogP 1.03, HBA 2, HBD 1, PSA 29.1, QED 0.61
Compound (SMILES): NC(=O)c1[nH]nc([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1O
InChIKey: CUHDHRMGDRLFLH-FLLFQEBCSA-N
Target: Orotidine 5'-phosphate decarboxylase (SINGLE PROTEIN), Methanobacterium thermoautotrophicum
UniProt: O26232
Assay: Inhibition of Methanothermobacter thermautotrophicus uridine 5'-monophosphate synthase after overnight incubation at room temperature by VP-ITC microcalorimetry
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.2, ALogP -2.51, HBA 8, HBD 7, PSA 208.45, QED 0.28
Compound (SMILES): CC(C)(CN)CNC(=O)c1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1
InChIKey: FNXVBWFYIVIMIU-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.56, ALogP 4.69, HBA 7, HBD 4, PSA 154.27, QED 0.26
Compound (SMILES): CCCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1C
InChIKey: CAVTXTZKYKUABF-DAWVFNFOSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of coffee bean alpha-galactosidase assessed as p-nitrophenol release at pH 6.5 by spectrometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 217.31, ALogP -0.13, HBA 4, HBD 4, PSA 72.72, QED 0.53
Compound (SMILES): C=CCC[C@@H]1N[C@H](CO)[C@H](O)[C@H](O)[C@H]1C
InChIKey: DJRPURFURDDUBK-DAWVFNFOSA-N
Target: Alpha-galactosidase (SINGLE PROTEIN), Coffea arabica
UniProt: Q42656
Assay: Inhibition of coffee bean alpha-galactosidase assessed as p-nitrophenol release at pH 6.5 by spectrometric analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 215.29, ALogP -0.36, HBA 4, HBD 4, PSA 72.72, QED 0.48
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCC[n+]1cccc(C)c1)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: OYFQFOIPAFRVTF-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.54, ALogP 4.15, HBA 4, HBD 0, PSA 44.68, QED 0.32
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCOc1c(OC)ccc2cc4[n+](cc12)CCc1cc2c(cc1-4)OCO2)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: WVSYQNNSVJQPFI-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 670.72, ALogP 5.95, HBA 8, HBD 0, PSA 81.6, QED 0.15
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1c(OC)ccc2cc4[n+](cc12)CCc1cc2c(cc1-4)OCO2)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: BSPGLVGRCJJLCO-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 684.75, ALogP 6.34, HBA 8, HBD 0, PSA 81.6, QED 0.14
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCCOc1c(OC)ccc2cc4[n+](cc12)CCc1cc2c(cc1-4)OCO2)CCc1cc2c(cc1-3)OCO2.[Br-].[Br-]
InChIKey: MLORTBXYHWZHPQ-UHFFFAOYSA-L
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 698.77, ALogP 6.73, HBA 8, HBD 0, PSA 81.6, QED 0.12
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1O[C@@]23CC[C@@]1(O)[C@@H]1Oc4c(O)ccc5c4[C@@]12CCN(CC1CC1)[C@@H]3C5
InChIKey: YYNRSCGPLWDLNI-VQBGKWCDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from guinea pig cerebellum kappa opioid receptor
Measurement: Ki = 0.152 nM (pChEMBL 9.819999694824219)
Descriptors: MW 474.56, ALogP 2.73, HBA 6, HBD 3, PSA 91.26, QED 0.63
Compound (SMILES): Nn1c(-c2ccc(O)cc2)n[nH]c1=S
InChIKey: UIOJHWGJJIFRAT-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase assessed as p-coumaric acid level
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.25, ALogP 1.03, HBA 5, HBD 3, PSA 79.86, QED 0.48
Compound (SMILES): S=c1[nH]nc(-c2ccccc2)o1
InChIKey: FOHWXVBZGSVUGO-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 178.22, ALogP 2.4, HBA 3, HBD 1, PSA 41.82, QED 0.68
Compound (SMILES): S=c1[nH]nc(-c2cccc3ccccc23)o1
InChIKey: QPQZHFCLUMQFBO-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 228.28, ALogP 3.55, HBA 3, HBD 1, PSA 41.82, QED 0.65
Compound (SMILES): CC(/C=C/C(=O)NO)=C\[C@@H](C)[C@H]1CC[C@H]2/C(=C/C=C3\C[C@@H](O)C[C@@H](O)C3)CCC[C@]12C
InChIKey: QOEMKJVIXGOYHR-LEFFEYMYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 10 mins by fluorometric assay
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 429.6, ALogP 4.61, HBA 4, HBD 4, PSA 89.79, QED 0.22
Compound (SMILES): C[C@H](CCCC(=O)NO)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: AODFARBLGNNMTC-CJYHGTEESA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 10 mins by fluorometric assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 405.58, ALogP 4.27, HBA 4, HBD 4, PSA 89.79, QED 0.39
Compound (SMILES): C[C@H](CCCCC(=O)NO)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: VQOFDBAMMDVJMI-AHAWINGJSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 10 mins by fluorometric assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 419.61, ALogP 4.66, HBA 4, HBD 4, PSA 89.79, QED 0.27
Compound (SMILES): O=C1S/C(=C\c2ccc(O)cc2)C(=O)N1CC(=O)C(F)(F)F
InChIKey: JGQMGJPMKHDJMH-UITAMQMPSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Bos taurus
UniProt: P16116
Assay: Inhibition of bovine lens aldose reductase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 331.27, ALogP 2.56, HBA 5, HBD 1, PSA 74.68, QED 0.86
Compound (SMILES): Cc1cccc(-c2[nH]c(Cc3cccc(C(N)=O)c3)nc2-c2ccc3ncccc3c2)n1
InChIKey: CJTQBCMGMLTHPI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 419.49, ALogP 4.69, HBA 4, HBD 2, PSA 97.55, QED 0.43
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CCc2nc3sc4c(c3c(=O)[nH]2)CCCC4)cc1
InChIKey: ZGBFIUQTZMDSJV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 after 2 hrs by FRET assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 460.58, ALogP 1.8, HBA 6, HBD 3, PSA 135.01, QED 0.49
Compound (SMILES): CC(=O)Oc1ccc2c(C)cc(=O)[nH]c2c1
InChIKey: MJUQZIOCDRSGDY-UHFFFAOYSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 217.22, ALogP 1.76, HBA 3, HBD 1, PSA 59.16, QED 0.58
Compound (SMILES): O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc(-c2ccccc2)cc1
InChIKey: RFZCIUONZTUZER-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human Cdc25B
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 2.89, HBA 6, HBD 2, PSA 77.84, QED 0.66
Compound (SMILES): C[C@H](CCCCC(=O)Nc1ccccc1N)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: CZSCYVHOZGHUJC-RKERBXOMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 10 mins by fluorometric assay
Measurement: IC50 = 81100 nM (pChEMBL 4.090000152587891)
Descriptors: MW 494.72, ALogP 6.38, HBA 4, HBD 4, PSA 95.58, QED 0.25
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OC
InChIKey: FDHLKVXBJSMYEW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric assay
Measurement: IC50 = 85.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 325.37, ALogP 2.42, HBA 7, HBD 3, PSA 108.31, QED 0.66
Compound (SMILES): CC(C)c1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIKey: BPQYAGOLJHAJOW-HXUWFJFHSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase expressed in Escherichia coli BL21(DE3) coexpressing G6PDH by spectrometry
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 462.64, ALogP 4.74, HBA 6, HBD 1, PSA 85.36, QED 0.61
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2nc(=S)[nH]c3ccccc23)CC1
InChIKey: NFBVEMGVKJRFLK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.03, ALogP 5.52, HBA 4, HBD 3, PSA 69.81, QED 0.41
Compound (SMILES): Fc1ccc(C(Cl)Cn2ncc3c(Nc4cccc(F)c4)ncnc32)cc1
InChIKey: AAMZEJILAVQVEW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of histidine-tagged human recombinant SRC expressed in baculovirus system assessed as [gamma32P]ATP utilization after 10 mins by liquid scintillation counting using KVEKIGEGTYGVVYK as substrate
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 385.81, ALogP 4.83, HBA 5, HBD 1, PSA 55.63, QED 0.5
Compound (SMILES): C[C@H](CCCCNC(=O)CS)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: OABZPOSBWXFOFX-AABZZBOGSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 after 10 mins by fluorometric assay
Measurement: IC50 = 96300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 449.7, ALogP 4.81, HBA 4, HBD 4, PSA 69.56, QED 0.32
Compound (SMILES): CCOC(=O)CCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
InChIKey: YUHXPHNBJFUHSN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric assay
Measurement: IC50 = 68.3 nM (pChEMBL 7.170000076293945)
Descriptors: MW 425.49, ALogP 3.14, HBA 9, HBD 3, PSA 134.61, QED 0.33
Compound (SMILES): COC(=O)CCCCOc1cc(NCc2ccc3nc(N)nc(N)c3c2)ccc1OC
InChIKey: YRXPCPGTMSVNEK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric assay
Measurement: IC50 = 93.5 nM (pChEMBL 7.03000020980835)
Descriptors: MW 425.49, ALogP 3.14, HBA 9, HBD 3, PSA 134.61, QED 0.33
Compound (SMILES): COC(=O)c1ccc(COc2cc(NCc3ccc4nc(N)nc(N)c4c3)ccc2OC)cc1
InChIKey: BYCSTMIHRAHFHA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric assay
Measurement: IC50 = 174.6 nM (pChEMBL 6.760000228881836)
Descriptors: MW 459.51, ALogP 3.78, HBA 9, HBD 3, PSA 134.61, QED 0.34
Compound (SMILES): CCCN(Cc1ccc2nc(N)nc(N)c2c1)c1ccc(OC)c(OCCCCC(=O)OC)c1
InChIKey: HLWHXSAKXSQPIC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric assay
Measurement: IC50 = 1338 nM (pChEMBL 5.869999885559082)
Descriptors: MW 467.57, ALogP 3.94, HBA 9, HBD 2, PSA 125.82, QED 0.3
Compound (SMILES): COc1cc2[nH]c(=O)n(Cc3ccc(C(=O)NCc4ccc(C)cc4)cc3)c(=O)c2cc1OC
InChIKey: HKPPORWGLYITLI-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 459.5, ALogP 2.99, HBA 6, HBD 2, PSA 102.42, QED 0.44
Compound (SMILES): C[C@H](CCCNS(C)(=O)=O)[C@H]1CC[C@H]2/C(=C/C=C3C[C@@H](O)C[C@H](O)C3)CCC[C@]12C
InChIKey: TVAROYXAOROOPW-PGPDLQSMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 after 10 mins by fluorometric assay
Measurement: IC50 = 71300 nM (pChEMBL 4.150000095367432)
Descriptors: MW 439.66, ALogP 3.93, HBA 4, HBD 3, PSA 86.63, QED 0.52
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3c2)cc1OCCCC(=O)O
InChIKey: HRLJXDNIMDPPNN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR by spectrophotometric assay
Measurement: IC50 = 356.6 nM (pChEMBL 6.449999809265137)
Descriptors: MW 397.44, ALogP 2.66, HBA 8, HBD 4, PSA 145.61, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)CCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-]
InChIKey: GAEMQLGFNJEKRU-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 499.54, ALogP 4.5, HBA 6, HBD 1, PSA 79.13, QED 0.38
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(C)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: YTYXCYREVDIZIF-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 470.55, ALogP 5.24, HBA 5, HBD 0, PSA 50.03, QED 0.27
Compound (SMILES): OC1CCNC(C2COC(c3ccccc3)(c3ccccc3)O2)C1
InChIKey: HKIWVNOCBNBVAO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor
Measurement: Ki > 800 nM (pChEMBL 6.0970001220703125)
Descriptors: MW 325.41, ALogP 2.42, HBA 4, HBD 2, PSA 50.72, QED 0.91
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CN)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: SCMGRNOOGGLMKP-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 469.53, ALogP 4.2, HBA 7, HBD 4, PSA 141.13, QED 0.33
Compound (SMILES): N#Cc1c(-c2cccc(NC(=O)CCN)c2)cc(-c2ccccc2O)nc1NC(=O)c1cccs1
InChIKey: XHNROVWJZRHLIY-UHFFFAOYSA-N
Target: KiSS-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q969F8
Assay: Antagonist activity at human GPR54 receptor expressed in CHO cells assessed as inhibition of metastin(40-54)-induced intracellular calcium mobilization by FLIPR assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 483.55, ALogP 4.59, HBA 7, HBD 4, PSA 141.13, QED 0.3
Compound (SMILES): COc1ccc(OCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-]
InChIKey: RLOGKLQQNMJSGS-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 486.54, ALogP 4.94, HBA 6, HBD 0, PSA 59.26, QED 0.26
Compound (SMILES): COc1ccc(OCCCCOc2c(OC)ccc3cc4[n+](cc23)CCc2cc3c(cc2-4)OCO3)cc1.[Br-]
InChIKey: CLKABHXNZJSUCS-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 2290 nM (pChEMBL 5.639999866485596)
Descriptors: MW 500.57, ALogP 5.33, HBA 6, HBD 0, PSA 59.26, QED 0.23
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OCCCOc1ccc(Cl)cc1)CCc1cc2c(cc1-3)OCO2.[Br-]
InChIKey: ZPAUPGVRHFKPAD-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 490.96, ALogP 5.59, HBA 5, HBD 0, PSA 50.03, QED 0.25
Compound (SMILES): Cc1cc(NC(=O)NCCN2CCC(O)(Cc3ccccc3)CC2)c2ccccc2n1.O=S(=O)(O)O
InChIKey: LEYHUWYWUPRPEV-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Antagonist activity at rat urotensin 2 receptor expressed in CHO cells assessed as calcium mobilization at 10000 nM by FLIPR
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 418.54, ALogP 3.73, HBA 4, HBD 3, PSA 77.49, QED 0.57
Compound (SMILES): CC(C)[C@H](NC(=O)c1cc2ccccc2s1)C(=O)N[C@H]1CCN(Cc2ccc(OCCCN(C)C)cc2)C1
InChIKey: SEZGALPGIRIHAV-CUBQBAPOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Binding affinity to human urotensin 2 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 536.74, ALogP 4.38, HBA 6, HBD 2, PSA 73.91, QED 0.34
Compound (SMILES): Cc1c(N)c(=O)n(-c2ccccc2)n1C
InChIKey: RLFWWDJHLFCNIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 pre-treated for 1 hr before 10-acetyl-3,7-dihydroxyphenoxazin substrate addition in absence of porcine liver esterase by fluorescence assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 203.25, ALogP 1.07, HBA 4, HBD 1, PSA 52.95, QED 0.75
Compound (SMILES): COc1ccc(C2(O)CCN(CCCn3c4ccccc4c4ccccc43)CC2)cc1
InChIKey: XZPJYOWZGPSDDJ-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Binding affinity to GAT1
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 414.55, ALogP 5.18, HBA 4, HBD 1, PSA 37.63, QED 0.47
Compound (SMILES): O=C(NCCSc1ccccc1)c1ccccc1Cl
InChIKey: NNWNQVMEKRJJMU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 291.8, ALogP 3.86, HBA 2, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): O=C(CCCCC(=O)Nc1c(I)cc(I)c(C(=O)O)c1I)Nc1c(I)cc(I)c(C(=O)O)c1I
InChIKey: FFINMCNLQNTKLU-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1139.76
Compound (SMILES): COc1ccncc1S(N)(=O)=O
InChIKey: YLDUTJXETDRGDZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 188.21, ALogP -0.26, HBA 4, HBD 1, PSA 82.28, QED 0.69
Compound (SMILES): CCOc1ccncc1S(N)(=O)=O
InChIKey: MQJPVIGZIDYFMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 202.24, ALogP 0.13, HBA 4, HBD 1, PSA 82.28, QED 0.75
Compound (SMILES): N#Cc1ccc(Oc2ccncc2S(N)(=O)=O)cc1
InChIKey: SUYXGHCYAUOKRH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 275.29, ALogP 1.39, HBA 5, HBD 1, PSA 106.07, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1Oc1ccc(F)cc1
InChIKey: AJOXYVWAKWQVRZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 268.27, ALogP 1.66, HBA 4, HBD 1, PSA 82.28, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cnccc1Oc1cccc2cccnc12
InChIKey: YEXUPIWQHCCQQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 301.33, ALogP 2.07, HBA 5, HBD 1, PSA 95.17, QED 0.8
Compound (SMILES): Cc1ccc2cccc(Oc3ccncc3S(N)(=O)=O)c2n1
InChIKey: LNNGPAKWWNABIA-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 313 nM (pChEMBL 6.5)
Descriptors: MW 315.35, ALogP 2.38, HBA 5, HBD 1, PSA 95.17, QED 0.8
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1cccc[n+]1[O-]
InChIKey: DQAURQJZVIJAAO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human cloned carbonic anhydrase 9 catalytic domain preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 283.33, ALogP 0.51, HBA 5, HBD 1, PSA 99.99, QED 0.65
Compound (SMILES): Cn1nnnc1Sc1ccncc1S(N)(=O)=O
InChIKey: QTDUQCQNDOKLDS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 272.31, ALogP -0.6, HBA 8, HBD 1, PSA 116.65, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1nnns1
InChIKey: NBXXFQIMPOWTSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 56.9 nM (pChEMBL 7.25)
Descriptors: MW 275.34, ALogP 0.13, HBA 8, HBD 1, PSA 111.72, QED 0.85
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1nc2ccc([N+](=O)[O-])cc2s1
InChIKey: CVJNMVSJWKVRHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 94.8 nM (pChEMBL 7.019999980926514)
Descriptors: MW 368.42, ALogP 2.4, HBA 8, HBD 1, PSA 129.08, QED 0.55
Compound (SMILES): NS(=O)(=O)c1cnccc1Sc1ccncc1S(N)(=O)=O
InChIKey: JYMNSJBFCKCLMB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 346.42, ALogP -0.08, HBA 7, HBD 2, PSA 146.1, QED 0.79
Compound (SMILES): CN1CCN(C2=C(Cl)C(=O)c3ccccc3C2=O)CC1
InChIKey: GUNUJEHGUYLPRR-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  6330 nM (pChEMBL 5.198999881744385)
Descriptors: MW 290.75, ALogP 1.76, HBA 4, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): Nc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: WKIKOLZQZBUNSZ-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 263.34, ALogP 3.33, HBA 3, HBD 1, PSA 51.27, QED 0.84
Compound (SMILES): CSc1ccncc1S(N)(=O)=O
InChIKey: PLOUCIVACOBALV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 40.1 nM (pChEMBL 7.400000095367432)
Descriptors: MW 204.28, ALogP 0.45, HBA 4, HBD 1, PSA 73.05, QED 0.71
Compound (SMILES): N#CCSc1ccncc1S(N)(=O)=O
InChIKey: JOIYJNZMYUXKRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 91.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 229.29, ALogP 0.34, HBA 5, HBD 1, PSA 96.84, QED 0.75
Compound (SMILES): C#CCSc1ccncc1S(N)(=O)=O
InChIKey: DGLKDMDQEUWHSZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 228.3, ALogP 0.45, HBA 4, HBD 1, PSA 73.05, QED 0.6
Compound (SMILES): NS(=O)(=O)c1cnccc1SCc1ccccc1
InChIKey: FUJBJSOIYVUFSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 280.37, ALogP 2.02, HBA 4, HBD 1, PSA 73.05, QED 0.87
Compound (SMILES): NC(=O)CSc1ccncc1S(N)(=O)=O
InChIKey: GMEZLQXYYUCJAQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 247.3, ALogP -0.69, HBA 5, HBD 2, PSA 116.14, QED 0.68
Compound (SMILES): C=CCNc1ccncc1S(N)(=O)=O
InChIKey: HYUSVYAJBKXAKB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 213.26, ALogP 0.33, HBA 4, HBD 2, PSA 85.08, QED 0.71
Compound (SMILES): CC1CC=NN1c1ccncc1S(N)(=O)=O
InChIKey: LMKCKKHGIIIBOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 240.29, ALogP 0.31, HBA 5, HBD 1, PSA 88.65, QED 0.81
Compound (SMILES): CNNc1ccncc1S(N)(=O)=O
InChIKey: CKTSHDQZQGLANI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 87.2 nM (pChEMBL 7.059999942779541)
Descriptors: MW 202.24, ALogP -0.72, HBA 5, HBD 3, PSA 97.11, QED 0.56
Compound (SMILES): NNc1ccncc1S(N)(=O)=O
InChIKey: PTRSDYFZXIJRKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 85.6 nM (pChEMBL 7.070000171661377)
Descriptors: MW 188.21, ALogP -0.99, HBA 5, HBD 3, PSA 111.1, QED 0.41
Compound (SMILES): C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O
InChIKey: PYIGZVBXHAUBPU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 247.68, ALogP 2.29, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): N=C/C=N/c1ccc(C(=O)Nc2cc(-c3cccs3)ccc2N)cc1
InChIKey: BSXYDTDHVOQHQJ-DSPHFGOZSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 348.43, ALogP 4.6, HBA 5, HBD 3, PSA 91.33, QED 0.46
Compound (SMILES): CC(C)(C)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: YXQVTNNOZFLZBQ-SAPNQHFASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 320.44, ALogP 4.93, HBA 3, HBD 0, PSA 34.48, QED 0.8
Compound (SMILES): FC(F)(F)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: KENIMVNHLINACQ-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 332.32, ALogP 4.65, HBA 3, HBD 0, PSA 34.48, QED 0.82
Compound (SMILES): CNc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: FDQAMYIHTVCSCT-NTCAYCPXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 277.37, ALogP 3.79, HBA 3, HBD 1, PSA 37.28, QED 0.93
Compound (SMILES): Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: JWWQXOCTMDBZHM-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 264.33, ALogP 3.45, HBA 3, HBD 1, PSA 45.48, QED 0.9
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: OJIVTDGHABSTCR-NTCAYCPXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 278.36, ALogP 3.76, HBA 3, HBD 0, PSA 34.48, QED 0.86
Compound (SMILES): Cc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: XWPZUAXSZFPZNR-FOWTUZBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 262.36, ALogP 4.06, HBA 2, HBD 0, PSA 25.25, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(CCNc2ccncc2S(N)(=O)=O)cc1
InChIKey: NSQHBCSUZOLMBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 356.43, ALogP 0.03, HBA 6, HBD 3, PSA 145.24, QED 0.67
Compound (SMILES): N#Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O
InChIKey: CECJQYUBCZWVCE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.91, ALogP 1.02, HBA 9, HBD 3, PSA 167.4, QED 0.58
Compound (SMILES): Cc1cc2c(cc1Cl)SC(NNc1ccncc1S(N)(=O)=O)=NS2(=O)=O
InChIKey: YHRMUQQDTYBGQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 46.1 nM (pChEMBL 7.340000152587891)
Descriptors: MW 433.92, ALogP 1.46, HBA 8, HBD 3, PSA 143.61, QED 0.62
Compound (SMILES): NS(=O)(=O)c1cnccc1NNC1=NS(=O)(=O)c2cnccc2S1
InChIKey: ZTZOBMFSGVVJCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cloned carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 386.44, ALogP -0.11, HBA 9, HBD 3, PSA 156.5, QED 0.61
Compound (SMILES): CSc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: BUVHOWGFXDLNQI-NTCAYCPXSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 294.42, ALogP 4.47, HBA 3, HBD 0, PSA 25.25, QED 0.78
Compound (SMILES): N#Cc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: IMFMKQFYAXTXCA-LFIBNONCSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 273.34, ALogP 3.62, HBA 3, HBD 0, PSA 49.04, QED 0.84
Compound (SMILES): CCCc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: KZOCSDWLDTZKQH-NBVRZTHBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 290.41, ALogP 4.7, HBA 2, HBD 0, PSA 25.25, QED 0.8
Compound (SMILES): CC(=O)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: OXRJBKSEDCVQDH-FOWTUZBSSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 306.37, ALogP 3.67, HBA 4, HBD 0, PSA 51.55, QED 0.64
Compound (SMILES): C(=C1\CCCN=C1c1cccnc1)\c1ccc(N2CCOCC2)cc1
InChIKey: BKDVAXXUQNPSEL-OBGWFSINSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 333.44, ALogP 3.58, HBA 4, HBD 0, PSA 37.72, QED 0.86
Compound (SMILES): CN(C)c1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: KHUUTHZSRXABAC-DTQAZKPQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 291.4, ALogP 3.81, HBA 3, HBD 0, PSA 28.49, QED 0.86
Compound (SMILES): FC(F)Oc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: YHYVBVMTEIYNBP-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 314.33, ALogP 4.35, HBA 3, HBD 0, PSA 34.48, QED 0.84
Compound (SMILES): Clc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: FHRGULLOLMXEBK-SDNWHVSQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 282.77, ALogP 4.4, HBA 2, HBD 0, PSA 25.25, QED 0.8
Compound (SMILES): C(=C1\CCCN=C1c1cccnc1)\c1ccc(-n2ccnn2)cc1
InChIKey: UUZZLBFXKOQGCB-DTQAZKPQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]-alpha-bungarotoxin from alpha7 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 315.38, ALogP 3.33, HBA 5, HBD 0, PSA 55.96, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(/C=C2\CCCN=C2c2cccnc2)cc1
InChIKey: STRNCPXZQSLMFA-FOWTUZBSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha4beta2 nAChR in rat brain membrane after 3 hrs
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 305.38, ALogP 3.71, HBA 3, HBD 1, PSA 54.35, QED 0.94