lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4ccccc4n3)c2c1=O
InChIKey: VEPDLGSWJNNAKC-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 7.05 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.52, ALogP 2.75, HBA 7, HBD 1, PSA 81.97, QED 0.51
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4cc(Br)ccc4n3)c2c1=O
InChIKey: INDPOUQLSXSXMZ-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 139.2 nM (pChEMBL 6.860000133514404)
Descriptors: MW 505.42, ALogP 3.51, HBA 7, HBD 1, PSA 81.97, QED 0.43
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4cc(Cl)ccc4n3)c2c1=O
InChIKey: JWQUALJSOUKDNW-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 60.1 nM (pChEMBL 7.21999979019165)
Descriptors: MW 460.97, ALogP 3.4, HBA 7, HBD 1, PSA 81.97, QED 0.47
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4cc(F)ccc4n3)c2c1=O
InChIKey: WOJQMSFYRUGCKE-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 444.51, ALogP 2.88, HBA 7, HBD 1, PSA 81.97, QED 0.49
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4cc(C)ccc4n3)c2c1=O
InChIKey: GGVDIRDBRTZHPW-HXUWFJFHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 440.55, ALogP 3.05, HBA 7, HBD 1, PSA 81.97, QED 0.49
Compound (SMILES): Cl.N=C(N)N/N=C/c1cccc2ccccc12
InChIKey: PSHSAVHKEOGWPS-TWNLEINFSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching method
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 212.26, ALogP 1.66, HBA 2, HBD 3, PSA 74.26, QED 0.4
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccc(F)cc1
InChIKey: YUXVRBXORZGVRC-NKPNRJPBSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching method
Measurement: Kd = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 180.19, ALogP 0.64, HBA 2, HBD 3, PSA 74.26, QED 0.35
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccccc1F
InChIKey: GDAONOZZOJTSID-NKPNRJPBSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching method
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 180.19, ALogP 0.64, HBA 2, HBD 3, PSA 74.26, QED 0.35
Compound (SMILES): Cl.N=C(N)N/N=C/c1cccc(Cl)c1
InChIKey: WYLCUDROENNCBE-NKPNRJPBSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching method
Measurement: Kd = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 196.64, ALogP 1.16, HBA 2, HBD 3, PSA 74.26, QED 0.38
Compound (SMILES): Cl.N=C(N)N/N=C/c1ccccc1Cl
InChIKey: JVYSPIAJJZIYGP-NKPNRJPBSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching method
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 196.64, ALogP 1.16, HBA 2, HBD 3, PSA 74.26, QED 0.38
Compound (SMILES): COc1ccc(/C=N/NC(=N)N)cc1.Cl
InChIKey: BUUKYPDSSWWERD-WXIWBVQFSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching method
Measurement: Kd = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 192.22, ALogP 0.51, HBA 3, HBD 3, PSA 83.49, QED 0.37
Compound (SMILES): CC(C)c1ccc(/C=N/NC(=N)N)cc1.Cl
InChIKey: KRWUGYXMXJBFQU-FJUODKGNSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching method
Measurement: Kd = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 204.28, ALogP 1.63, HBA 2, HBD 3, PSA 74.26, QED 0.4
Compound (SMILES): N#Cc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIKey: WGKJEPNCSMEMQS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 387.37, ALogP 2.34, HBA 7, HBD 0, PSA 73.35, QED 0.69
Compound (SMILES): Fc1ccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIKey: BXAAFXBATHNFJC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 380.35, ALogP 2.6, HBA 6, HBD 0, PSA 49.56, QED 0.65
Compound (SMILES): Fc1cccc(CN2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)c1F
InChIKey: DZXZQRMALFTZJB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 398.34, ALogP 2.74, HBA 6, HBD 0, PSA 49.56, QED 0.64
Compound (SMILES): OC1(c2ccc(F)cc2)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIKey: LXBUVEXDYQSGGZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 381.33, ALogP 2.77, HBA 6, HBD 1, PSA 66.55, QED 0.69
Compound (SMILES): OC1(c2cccnc2)CCN(c2ccc3nnc(C(F)(F)F)n3n2)CC1
InChIKey: GEVVHUGVIJRPPF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 95499.26 nM (pChEMBL 4.019999980926514)
Descriptors: MW 364.33, ALogP 2.03, HBA 7, HBD 1, PSA 79.44, QED 0.75
Compound (SMILES): Fc1ccc(CN2CCN(C3=Nn4c(nnc4C(F)(F)F)CC3)CC2)cc1
InChIKey: INIIDTFMHZRHDG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 382.37, ALogP 2.36, HBA 6, HBD 0, PSA 49.55, QED 0.75
Compound (SMILES): Cn1nccc1CCOc1ccc(C2CCN(c3ccc4nnc(C(F)(F)F)n4n3)CC2)cc1
InChIKey: ZMYKWWZQOCYJDE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 = 17782.79 nM (pChEMBL 4.75)
Descriptors: MW 471.49, ALogP 3.88, HBA 8, HBD 0, PSA 73.37, QED 0.43
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(C3CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1
InChIKey: QSZCQZXVVCYKLQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 tandem domain (44 to 460 residues) (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 517.56, ALogP 3.07, HBA 8, HBD 0, PSA 79.1, QED 0.5
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(C3(O)CCN(c4ccc5nnc(C(F)(F)F)n5n4)CC3)cc2)CC1
InChIKey: LQCQUWQQYUOHAJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 533.56, ALogP 2.17, HBA 9, HBD 1, PSA 99.33, QED 0.52
Compound (SMILES): CC(=O)N1CCN(CCOc2ccc(C3CCN(C4=Nn5c(nnc5C(F)(F)F)CC4)CC3)cc2)CC1
InChIKey: JMEYDSHPKCSIJC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from full length androgen receptor in human LNCAP cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 519.57, ALogP 2.83, HBA 8, HBD 0, PSA 79.09, QED 0.6
Compound (SMILES): O=C1/C(=C/c2cn(Cc3ccccc3Br)c3ccccc23)N2CCC1CC2
InChIKey: NXVQEYOHNGHION-XKZIYDEJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 421.34, ALogP 5.09, HBA 3, HBD 0, PSA 25.24, QED 0.55
Compound (SMILES): N#Cc1ccc(Cn2cc(/C=C3/C(=O)C4CCN3CC4)c3ccccc32)cc1
InChIKey: QWPSCBWKIVWDDX-QRVIBDJDSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 367.45, ALogP 4.2, HBA 4, HBD 0, PSA 49.03, QED 0.65
Compound (SMILES): COC(=O)c1ccc(Cn2cc(/C=C3/C(=O)C4CCN3CC4)c3ccccc32)cc1
InChIKey: WNJPLNAHJONQOU-UCQKPKSFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 400.48, ALogP 4.11, HBA 5, HBD 0, PSA 51.54, QED 0.49
Compound (SMILES): COC(=O)c1ccc2c(/C=C3/C(=O)C4CCN3CC4)cn(Cc3ccccc3)c2c1
InChIKey: XAQSJSJAHZGBQD-UCQKPKSFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 400.48, ALogP 4.11, HBA 5, HBD 0, PSA 51.54, QED 0.49
Compound (SMILES): O/N=C1C(=C/c2cn(Cc3ccccc3)c3ccccc23)/N2CCC/1CC2
InChIKey: TWBUPULQFPALSA-INSNIRTPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 68.6 nM (pChEMBL 7.159999847412109)
Descriptors: MW 357.46, ALogP 4.59, HBA 4, HBD 1, PSA 40.76, QED 0.55
Compound (SMILES): O/N=C1C(=C/c2cn(Cc3ccc(Cl)cc3)c3ccccc23)/N2CCC/1CC2
InChIKey: HOPUHASKQSBUHB-BOHJDGTQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP 55940 from human CB2 receptor expressed in CHO cells after 90 mins by liquid scintillation counting
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 391.9, ALogP 5.24, HBA 4, HBD 1, PSA 40.76, QED 0.49
Compound (SMILES): Ic1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: GAOKDTMBKQJYED-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma1 receptor (unknown origin)
Measurement: Ki = 2.75 nM (pChEMBL 8.5600004196167)
Descriptors: MW 405.28, ALogP 4.31, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): FCCOCCOCCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: VRLIFJLQHNRIAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay
Measurement: Ki = 37.5 nM (pChEMBL 7.429999828338623)
Descriptors: MW 429.53, ALogP 4.09, HBA 5, HBD 0, PSA 40.16, QED 0.5
Compound (SMILES): FCCOCCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: FIWXOVYYRDDHQU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay
Measurement: Ki = 52.9 nM (pChEMBL 7.28000020980835)
Descriptors: MW 385.48, ALogP 4.07, HBA 4, HBD 0, PSA 30.93, QED 0.64
Compound (SMILES): FCCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cn1
InChIKey: GDYUUSCWDKARNO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 342.41, ALogP 3.45, HBA 4, HBD 0, PSA 34.59, QED 0.83
Compound (SMILES): FCCOc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: QRRJVIRIZGJWKM-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62666
Assay: Displacement of (-)-[3H]-vesamicol from rat VAChT transfected in rat PC12 cells after 120 mins by competitive binding assay
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 341.43, ALogP 4.06, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): COc1ccc(CN2CCC3(CC2)OCc2ccccc23)cc1
InChIKey: OLSIPUHBMLDMPS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of (+)-[3H]pentazocine from rat brain sigma1 receptor by competitive binding assay
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 309.41, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): N#Cc1ccc(OCC2CCN(CCC[18F])CC2)cc1
InChIKey: KSMXCGCEJWKWOX-SJPDSGJFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to human brain sigma1 receptor
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 276.35, ALogP 3.01, HBA 3, HBD 0, PSA 36.26, QED 0.8
Compound (SMILES): N#Cc1ccc(OCC2CCN(C/C=C/[123I])CC2)cc1
InChIKey: QJRRQEZUOGOHQN-KCCIHRIDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to human brain sigma1 receptor
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 382.24, ALogP 3.6, HBA 3, HBD 0, PSA 36.26, QED 0.73
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCCCCCCC(=O)NO)C1
InChIKey: GEYMFTUKZLBUPW-YFRHZCBQSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase in human A549 cells after 5 mins by spectrophotometric analysis
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 620.9
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@H]21
InChIKey: UZLJJCAWULBGEN-BXMDZJJMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase in human A549 cells after 5 mins by spectrophotometric analysis
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 437.58, ALogP 3.14, HBA 6, HBD 4, PSA 116.09, QED 0.24
Compound (SMILES): CCC(C)(C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CC[C@@H](O)C[C@@H](O)CC(=O)NO)[C@H]21
InChIKey: IHOZEAFFIQFSRI-HGQWONQESA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase in human A549 cells after 5 mins by spectrophotometric analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.6, ALogP 3.53, HBA 6, HBD 4, PSA 116.09, QED 0.23
Compound (SMILES): CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)NO
InChIKey: LCQMZRDBGJAUEU-KAYWLYCHSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase in human A549 cells after 5 mins by spectrophotometric analysis
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 573.67, ALogP 5.73, HBA 6, HBD 5, PSA 123.82, QED 0.11
Compound (SMILES): CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)NO
InChIKey: MBEZFQPSYDEVRF-VEUZHWNKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase in human A549 cells after 5 mins by spectrophotometric analysis
Measurement: IC50 = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 496.56, ALogP 1.82, HBA 8, HBD 4, PSA 152.95, QED 0.29
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)Nc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C1
InChIKey: YNBGBSUCOIHSSU-DZVBGLRJSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase in human A549 cells after 5 mins by spectrophotometric analysis
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 764.05
Compound (SMILES): C[C@H]1C=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O[Si](C)(C)C(C)(C)C)CC(=O)O3)[C@H]2[C@@H](OC(=O)NCc2ccc(-c3cn(CCCCCCC(=O)NO)nn3)cc2)C1
InChIKey: UYGBNWBNXHNKCQ-JKZGQAOVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: Inhibition of HMG-CoA reductase in human A549 cells after 5 mins by spectrophotometric analysis
Measurement: IC50 = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 778.08
Compound (SMILES): NC(=O)CCCc1c[nH]c2c(F)cccc12
InChIKey: DHVACPOMJMBVHF-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 220.25, ALogP 2.12, HBA 1, HBD 2, PSA 58.88, QED 0.81
Compound (SMILES): NC(=O)CCc1c[nH]c2ccc(F)cc12
InChIKey: XDOVTMKUASUUFD-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 206.22, ALogP 1.72, HBA 1, HBD 2, PSA 58.88, QED 0.79
Compound (SMILES): NC(=O)CCCCc1c[nH]c2ccc(F)cc12
InChIKey: IGXROOWVYVYTJR-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 234.27, ALogP 2.51, HBA 1, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): NC(=O)CCCCc1c[nH]c2c(F)cccc12
InChIKey: BTYVPLHHTGSGCG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 234.27, ALogP 2.51, HBA 1, HBD 2, PSA 58.88, QED 0.77
Compound (SMILES): CNC(=O)CCCc1c[nH]c2ccc(F)cc12
InChIKey: PHWKGWFNQVQFGG-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 234.27, ALogP 2.38, HBA 1, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): CCNC(=O)CCCc1c[nH]c2ccc(F)cc12
InChIKey: RRYDUVXVHIXPLS-UHFFFAOYSA-N
Target: Myeloperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P05164
Assay: Inhibition of human recombinant MPO-mediated LDL oxidation after 5 mins by ELISA
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 248.3, ALogP 2.77, HBA 1, HBD 2, PSA 44.89, QED 0.84
Compound (SMILES): NCCCc1c[nH]c2c(F)cccc12
InChIKey: OOYDQQMBWSRGBX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 192.24, ALogP 2.2, HBA 1, HBD 2, PSA 41.81, QED 0.77
Compound (SMILES): NCCCCc1c[nH]c2c(F)cccc12
InChIKey: CODMIIYHWPZIMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 206.26, ALogP 2.59, HBA 1, HBD 2, PSA 41.81, QED 0.74
Compound (SMILES): Fc1ccc2[nH]cc(CCCN3CCN(c4ccccc4)CC3)c2c1
InChIKey: NCTLCZDKQMHSKR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 337.44, ALogP 4.06, HBA 2, HBD 1, PSA 22.27, QED 0.76
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4ccc(Cl)cc4n3)c2c1=O
InChIKey: ORRGRTUWKLJNAR-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 460.97, ALogP 3.4, HBA 7, HBD 1, PSA 81.97, QED 0.47
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3ccc4ccc(F)cc4n3)c2c1=O
InChIKey: ZWUFOBUIJVFUOB-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 4.67 nM (pChEMBL 8.329999923706055)
Descriptors: MW 444.51, ALogP 2.88, HBA 7, HBD 1, PSA 81.97, QED 0.49
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3cnc4ccccc4n3)c2c1=O
InChIKey: BCAXRNPJOMIUFG-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 5.93 nM (pChEMBL 8.229999542236328)
Descriptors: MW 427.51, ALogP 2.14, HBA 8, HBD 1, PSA 94.86, QED 0.5
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3nc4ccccc4nc3C)c2c1=O
InChIKey: IXYAJTRFLZYWBV-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 441.54, ALogP 2.45, HBA 8, HBD 1, PSA 94.86, QED 0.49
Compound (SMILES): CC#CCn1c(N2CCC[C@@H](N)C2)nc2ccn(Cc3nc(C)c4ccccc4n3)c2c1=O
InChIKey: HAQUATJUWAHZDQ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human DPP4 using Gly-Pro-AMC as substrate treated with enzyme 10 mins prior to substrate addition measured after 10 mins
Measurement: IC50 = 1.55 nM (pChEMBL 8.8100004196167)
Descriptors: MW 441.54, ALogP 2.45, HBA 8, HBD 1, PSA 94.86, QED 0.49
Compound (SMILES): CCCCCc1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: KVAHLBXCWSNAJN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki = 2943 nM (pChEMBL 5.53000020980835)
Descriptors: MW 290.41, ALogP 5.27, HBA 2, HBD 0, PSA 17.82, QED 0.57
Compound (SMILES): CCCCCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: ZYWWZDGUSITUPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki = 458.2 nM (pChEMBL 6.340000152587891)
Descriptors: MW 393.75, ALogP 7.23, HBA 2, HBD 0, PSA 17.82, QED 0.4
Compound (SMILES): CCCCCCc1cc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: AFGZZNBQSVRQPB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 407.77, ALogP 7.62, HBA 2, HBD 0, PSA 17.82, QED 0.37
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: UBUPXEKWNRMJAE-KTKRTIGZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 513.77, ALogP 9.31, HBA 3, HBD 1, PSA 46.92, QED 0.13
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: SZJWCJKNHFIWHQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 487.73, ALogP 8.75, HBA 3, HBD 1, PSA 46.92, QED 0.18
Compound (SMILES): O=C(NN1CCCCC1)c1cc(-c2ccccc2)n(-c2ccccc2)n1
InChIKey: YONVTGCMDBZKNU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki = 27870 nM (pChEMBL 4.550000190734863)
Descriptors: MW 346.43, ALogP 3.67, HBA 4, HBD 1, PSA 50.16, QED 0.78
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C
InChIKey: GCIPPHRALACBPJ-KHPPLWFESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 527.8, ALogP 9.62, HBA 3, HBD 1, PSA 46.92, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)c1nn(-c2ccccc2)c(-c2ccccc2)c1C
InChIKey: DFIULBZDHRRSLV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 501.76, ALogP 9.06, HBA 3, HBD 1, PSA 46.92, QED 0.18
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2)c1-c1ccccc1
InChIKey: ATDCKTKMKBPZFF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki = 18220 nM (pChEMBL 4.739999771118164)
Descriptors: MW 360.46, ALogP 3.98, HBA 4, HBD 1, PSA 50.16, QED 0.77
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: ZLQCFAFBDHCZML-KTKRTIGZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 583.65, ALogP 10.01, HBA 4, HBD 1, PSA 59.81, QED 0.11
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2)n1
InChIKey: PZDHSJCHUCZOEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor after 90 mins by liquid scintillation spectrophotometer analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 557.61, ALogP 9.45, HBA 4, HBD 1, PSA 59.81, QED 0.16
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1c[nH]nc1-c1ccccc1[N+](=O)[O-]
InChIKey: XLYVQVWMTOLDNL-ZROIWOOFSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin) after 10 mins by mobility shift assay
Measurement: IC50 = 1146 nM (pChEMBL 5.940000057220459)
Descriptors: MW 332.32, ALogP 3.48, HBA 4, HBD 2, PSA 100.92, QED 0.44
Compound (SMILES): O=C1Nc2ccc(F)cc2/C1=C/c1c[nH]nc1-c1ccccc1
InChIKey: DINXQJVLLOMREI-NVNXTCNLSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using AKRRRLSSLRA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 8590 nM (pChEMBL 5.070000171661377)
Descriptors: MW 305.31, ALogP 3.71, HBA 2, HBD 2, PSA 57.78, QED 0.71
Compound (SMILES): Cc1cccc2c1NC(=O)/C2=C1\SC(=S)NC1=O
InChIKey: YKPCAIZGCTXESO-CLFYSBASSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using AKRRRLSSLRA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 276.34, ALogP 1.81, HBA 4, HBD 2, PSA 58.2, QED 0.56
Compound (SMILES): CCc1cccc2c1NC(=O)/C2=C1\SC(=S)NC1=O
InChIKey: WSOJBINOLIOJTD-NTMALXAHSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using AKRRRLSSLRA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 290.37, ALogP 2.06, HBA 4, HBD 2, PSA 58.2, QED 0.61
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccco1
InChIKey: PGZGBDVILWVGSF-FLIBITNWSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin)
Measurement: IC50 = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 211.22, ALogP 2.77, HBA 2, HBD 1, PSA 42.24, QED 0.74
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C\c1ccco1
InChIKey: LQIWKQNFITUIPZ-YRNVUSSQSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using AKRRRLSSLRA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.66, ALogP 3.43, HBA 2, HBD 1, PSA 42.24, QED 0.78
Compound (SMILES): O=C1Nc2ccc(Br)cc2/C1=C\c1ccco1
InChIKey: CBYUHHGMVIHGFQ-YRNVUSSQSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using AKRRRLSSLRA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 290.12, ALogP 3.53, HBA 2, HBD 1, PSA 42.24, QED 0.82
Compound (SMILES): Nc1ccc2c(c1)/C(=C\c1ccco1)C(=O)N2
InChIKey: VSEGODXJTWWVIT-YRNVUSSQSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of RSK2 (unknown origin) using AKRRRLSSLRA as substrate after 60 mins by fluorescence assay
Measurement: IC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 226.24, ALogP 2.35, HBA 3, HBD 2, PSA 68.26, QED 0.58
Compound (SMILES): O=C1Nc2ccc([N+](=O)[O-])cc2/C1=C\c1ccco1
InChIKey: VZCIFBDWNONTAH-YRNVUSSQSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta (636 to 661 residues) assessed as reduction in human muscle glycogen synthase type 1 fragment phosphorylation using YRRAAVPPSPSLSRHSSPHQ(pS)EDE as substrate in presence of ATP incubated for 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 12750 nM (pChEMBL 4.889999866485596)
Descriptors: MW 256.22, ALogP 2.68, HBA 4, HBD 1, PSA 85.38, QED 0.51
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccccc2)C3)cc1
InChIKey: VZFGAPNRSKFJIO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 5110 nM (pChEMBL 5.289999961853027)
Descriptors: MW 383.48, ALogP 5.08, HBA 5, HBD 1, PSA 82.83, QED 0.64
Compound (SMILES): N#Cc1c(N)c(C#N)c(-c2ccc(Cl)cc2)c2c1CC(c1ccccc1)S2
InChIKey: HWJFLLBWVUOZPA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 29160 nM (pChEMBL 4.539999961853027)
Descriptors: MW 387.9, ALogP 5.72, HBA 4, HBD 1, PSA 73.6, QED 0.57
Compound (SMILES): N#Cc1c(N)c(C#N)c(-c2ccc(F)cc2)c2c1CC(c1ccccc1)S2
InChIKey: RMXRAJJRVIDSMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 32300 nM (pChEMBL 4.489999771118164)
Descriptors: MW 371.44, ALogP 5.21, HBA 4, HBD 1, PSA 73.6, QED 0.63
Compound (SMILES): N#Cc1c(N)c(C#N)c(-c2ccc(Br)cc2)c2c1CC(c1ccccc1)S2
InChIKey: VQMOQDQKYUVCEP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 37860 nM (pChEMBL 4.420000076293945)
Descriptors: MW 432.35, ALogP 5.83, HBA 4, HBD 1, PSA 73.6, QED 0.52
Compound (SMILES): CC(C)c1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccccc2)C3)cc1
InChIKey: XIUASRUACSLPOK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 37110 nM (pChEMBL 4.429999828338623)
Descriptors: MW 395.53, ALogP 6.19, HBA 4, HBD 1, PSA 73.6, QED 0.54
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccc(C)cc2)C3)cc1
InChIKey: KPZYPPNFWISOLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 381.5, ALogP 5.69, HBA 4, HBD 1, PSA 73.6, QED 0.58
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccc(C)cc2)C3)cc1
InChIKey: CNRGGUOFWBYICH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 11280 nM (pChEMBL 4.949999809265137)
Descriptors: MW 397.5, ALogP 5.39, HBA 5, HBD 1, PSA 82.83, QED 0.6
Compound (SMILES): Cc1ccc(C2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(Cl)cc4)c3S2)cc1
InChIKey: PACYCYYSCXDDQF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 401.92, ALogP 6.03, HBA 4, HBD 1, PSA 73.6, QED 0.53
Compound (SMILES): Cc1ccc(C2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(F)cc4)c3S2)cc1
InChIKey: CZZWJTJETSXJCE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 18110 nM (pChEMBL 4.739999771118164)
Descriptors: MW 385.47, ALogP 5.52, HBA 4, HBD 1, PSA 73.6, QED 0.59
Compound (SMILES): Cc1ccc(C2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(Br)cc4)c3S2)cc1
InChIKey: ZDOIFEXXOGNGBK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 24160 nM (pChEMBL 4.619999885559082)
Descriptors: MW 446.37, ALogP 6.14, HBA 4, HBD 1, PSA 73.6, QED 0.48
Compound (SMILES): CC(C)c1ccc(C2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(Cl)cc4)c3S2)cc1
InChIKey: XQIZFIUKNZRONT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 48280 nM (pChEMBL 4.320000171661377)
Descriptors: MW 429.98, ALogP 6.85, HBA 4, HBD 1, PSA 73.6, QED 0.46
Compound (SMILES): CC(C)c1ccc(C2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(F)cc4)c3S2)cc1
InChIKey: YKKGJZHUXNJLNL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 44240 nM (pChEMBL 4.349999904632568)
Descriptors: MW 413.52, ALogP 6.33, HBA 4, HBD 1, PSA 73.6, QED 0.51
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccc(Cl)cc2)C3)cc1
InChIKey: BHMREYXIIAXILD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 17340 nM (pChEMBL 4.760000228881836)
Descriptors: MW 401.92, ALogP 6.03, HBA 4, HBD 1, PSA 73.6, QED 0.53
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccc(Cl)cc2)C3)cc1
InChIKey: PKBRQYUGHNBXMY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 26620 nM (pChEMBL 4.579999923706055)
Descriptors: MW 417.92, ALogP 5.73, HBA 5, HBD 1, PSA 82.83, QED 0.55
Compound (SMILES): N#Cc1c(N)c(C#N)c(-c2ccc(Cl)cc2)c2c1CC(c1ccc(Cl)cc1)S2
InChIKey: ANOBQMYPRDZLDR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 34110 nM (pChEMBL 4.46999979019165)
Descriptors: MW 422.34, ALogP 6.38, HBA 4, HBD 1, PSA 73.6, QED 0.49
Compound (SMILES): N#Cc1c(N)c(C#N)c(-c2ccc(F)cc2)c2c1CC(c1ccc(Cl)cc1)S2
InChIKey: FNICRTZUAYTIFS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 39160 nM (pChEMBL 4.409999847412109)
Descriptors: MW 405.89, ALogP 5.86, HBA 4, HBD 1, PSA 73.6, QED 0.54
Compound (SMILES): N#Cc1c(N)c(C#N)c(-c2ccc(Br)cc2)c2c1CC(c1ccc(Cl)cc1)S2
InChIKey: PPGROVJXOFIFLN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 466.79, ALogP 6.48, HBA 4, HBD 1, PSA 73.6, QED 0.44
Compound (SMILES): COc1ccc(C2Cc3c(C#N)c(N)c(C#N)c(-c4ccc(C)cc4)c3S2)cc1
InChIKey: ODMMTTITCRFBQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 397.5, ALogP 5.39, HBA 5, HBD 1, PSA 82.83, QED 0.6
Compound (SMILES): COc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccc(OC)cc2)C3)cc1
InChIKey: CQVXUKZWEVMJFC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 413.5, ALogP 5.09, HBA 6, HBD 1, PSA 92.06, QED 0.6
Compound (SMILES): Cc1ccc(-c2c(C#N)c(N)c(C#N)c3c2SC(c2ccccc2)C3)cc1
InChIKey: CSPYCGAVQKOSCQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE after 30 mins by Ellman's method
Measurement: IC50 = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 367.48, ALogP 5.38, HBA 4, HBD 1, PSA 73.6, QED 0.62
Compound (SMILES): N[C@H]1Cc2cn(Cc3ccccc3)nc2N(O)C1=O
InChIKey: YEHNWRNMGIYLAL-NSHDSACASA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 258.28, ALogP 0.54, HBA 5, HBD 2, PSA 84.38, QED 0.77
Compound (SMILES): N[C@H]1Cc2cn(-c3ccccc3)nc2N(O)C1=O
InChIKey: AUAOKUNOKVGYJP-JTQLQIEISA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 244.25, ALogP 0.48, HBA 5, HBD 2, PSA 84.38, QED 0.71
Compound (SMILES): N[C@H]1Cc2nn(-c3ccccc3)cc2N(O)C1=O
InChIKey: LHLQHHDRLPOVCF-VIFPVBQESA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 244.25, ALogP 0.48, HBA 5, HBD 2, PSA 84.38, QED 0.71
Compound (SMILES): COc1cc2c(cc1Cc1ccccc1)C[C@H](N)C(=O)N2O
InChIKey: VVJIMJXLYKGRIQ-AWEZNQCLSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 298.34, ALogP 1.89, HBA 4, HBD 2, PSA 75.79, QED 0.85
Compound (SMILES): Cn1ncc2c1N(O)C(=O)[C@@H](N)C2
InChIKey: OETBHDOEBPITJA-YFKPBYRVSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: IC50 = 329 nM (pChEMBL 6.480000019073486)
Descriptors: MW 182.18, ALogP -0.97, HBA 5, HBD 2, PSA 84.38, QED 0.51
Compound (SMILES): Cn1nc(Cc2ccccc2)c2c1N(O)C(=O)[C@@H](N)C2
InChIKey: ABBLRYAESUTTSD-NSHDSACASA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 272.31, ALogP 0.62, HBA 5, HBD 2, PSA 84.38, QED 0.78
Compound (SMILES): COc1cccc(Cc2nn(C)c3c2C[C@H](N)C(=O)N3O)c1
InChIKey: JSPGMJXQPIKTMC-LBPRGKRZSA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 302.33, ALogP 0.63, HBA 6, HBD 2, PSA 93.61, QED 0.81
Compound (SMILES): N[C@H]1Cc2c(c(C(F)(F)F)nn2Cc2ccccc2)N(O)C1=O
InChIKey: FCZFCNYOTZFYPU-VIFPVBQESA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition Spectra Assay : Formation of kynurenic acid (KYNA) is indirectly assessed by a decrease in light absorbance at 370 nm (OD370) as the L-kynurenine (KYN) substrate is converted by the human KAT II (hKAT II) enzyme into KYNA.
Measurement: IC50 = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 326.28, ALogP 1.56, HBA 5, HBD 2, PSA 84.38, QED 0.82
Compound (SMILES): N[C@H]1Cc2c(cnn2Cc2ccccc2)N(O)C1=O
InChIKey: JSUNNGBBQVPPTM-JTQLQIEISA-N
Target: Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N5Z0
Assay: Inhibition of human KAT2 using L-kynurenine as substrate after 15 to 20 hrs by UV-visible spectra analysis
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 258.28, ALogP 0.54, HBA 5, HBD 2, PSA 84.38, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCNc2ccccc2)C3=O)cc1
InChIKey: ARTYGYXQDVWATC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using maltose as substrate by colorimetric analysis
Measurement: IC50 = 99560 nM (pChEMBL 4)
Descriptors: MW 435.51, ALogP 3.5, HBA 5, HBD 2, PSA 95.58, QED 0.55
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(C(N)=O)cc2)C3=O)cc1
InChIKey: QVSZWRPEXBSLJI-UHFFFAOYSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Inhibition of rat intestinal lactase using lactose as substrate by colorimetric analysis
Measurement: IC50 = 84150 nM (pChEMBL 4.079999923706055)
Descriptors: MW 449.49, ALogP 2.69, HBA 5, HBD 2, PSA 126.64, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(Cc2ccc(C(=O)O)c(O)c2)C3=O)cc1
InChIKey: WJYFEVLKSXIAPU-UHFFFAOYSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Inhibition of rat intestinal lactase using lactose as substrate by colorimetric analysis
Measurement: IC50 = 44730 nM (pChEMBL 4.349999904632568)
Descriptors: MW 466.47, ALogP 3, HBA 6, HBD 3, PSA 141.08, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCNc2ccc(O)c(O)c2)C3=O)cc1
InChIKey: PTGOOAZWQSZJMK-UHFFFAOYSA-N
Target: Lactase/phlorizin hydrolase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02401
Assay: Inhibition of rat intestinal lactase using lactose as substrate by colorimetric analysis
Measurement: IC50 = 66640 nM (pChEMBL 4.179999828338623)
Descriptors: MW 467.5, ALogP 2.92, HBA 7, HBD 4, PSA 136.04, QED 0.24
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCOc2cccc(O)c2)C3=O)cc1
InChIKey: CFHJQDAGMYKZRK-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using maltose as substrate by colorimetric analysis
Measurement: IC50 = 55600 nM (pChEMBL 4.25)
Descriptors: MW 452.49, ALogP 3.18, HBA 6, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCOc2ccc(O)cc2)C3=O)cc1
InChIKey: MZCPXMVSZPPNDS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using maltose as substrate by colorimetric analysis
Measurement: IC50 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 452.49, ALogP 3.18, HBA 6, HBD 2, PSA 113.01, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N(CCOc2ccccc2)C3=O)cc1
InChIKey: NSUJBJVDUODDMA-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal maltase using maltose as substrate by colorimetric analysis
Measurement: IC50 = 51130 nM (pChEMBL 4.289999961853027)
Descriptors: MW 436.49, ALogP 3.47, HBA 5, HBD 1, PSA 92.78, QED 0.57
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(N=[N+]=[N-])cc2)[nH]1)C(C)C
InChIKey: QTLWLBUJOKPYEQ-IRXDYDNUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.47, ALogP 4.06, HBA 5, HBD 2, PSA 136.08, QED 0.42
Compound (SMILES): Fc1ccc2[nH]cc(CCCNCc3ccccc3)c2c1
InChIKey: RTLQUOXHRQJNMY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 282.36, ALogP 4.03, HBA 1, HBD 2, PSA 27.82, QED 0.66
Compound (SMILES): OCCNCCc1c[nH]c2ccc(F)cc12
InChIKey: CCEYYFFXYLNRDR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human SERT expressed in HEK293 cells coexpressing macrophage scavenger receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 222.26, ALogP 1.43, HBA 2, HBD 3, PSA 48.05, QED 0.67