lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)CN3CCS(=O)(=O)CC3)ccc21
InChIKey: FFTOPQAXWDTORU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 412.56, ALogP 3.9, HBA 5, HBD 0, PSA 59.38, QED 0.44
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)CN3CCN(C)CC3)ccc21
InChIKey: VVZHXQWFMJFZJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 377.53, ALogP 4.41, HBA 4, HBD 0, PSA 28.48, QED 0.45
Compound (SMILES): Cc1cnc(Nc2cc(Cc3ccccc3)nc(N[C@H]3CC[C@H](O)CC3)n2)s1
InChIKey: LHVUZIHFLUPGOR-SAABIXHNSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.53, ALogP 4.29, HBA 7, HBD 3, PSA 82.96, QED 0.58
Compound (SMILES): Cc1cc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2cc1C
InChIKey: ADLGFXXJNWPIRR-XUTJKUGGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 459.62, ALogP 5.75, HBA 7, HBD 3, PSA 82.96, QED 0.34
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4ccccc4s3)n2)CC1
InChIKey: CLAFAHXMXSENJP-UAPYVXQJSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 431.57, ALogP 5.14, HBA 7, HBD 3, PSA 82.96, QED 0.39
Compound (SMILES): Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: YNVBUFWEFFQVHM-KESTWPANSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 445.59, ALogP 5.44, HBA 7, HBD 3, PSA 82.96, QED 0.37
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4ccc(Cl)cc4s3)n2)CC1
InChIKey: ZRTDSOVGBJZNBQ-UAPYVXQJSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 466.01, ALogP 5.79, HBA 7, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4ccc(C(F)(F)F)cc4s3)n2)CC1
InChIKey: RWUJEVMUBYCUBS-UAPYVXQJSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 499.56, ALogP 6.15, HBA 7, HBD 3, PSA 82.96, QED 0.29
Compound (SMILES): CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: DPRNXTSMYVCYLJ-XUTJKUGGSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin)
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.62, ALogP 5.7, HBA 7, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): N#Cc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: QVMGDDAULZLNOQ-KESTWPANSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 456.58, ALogP 5.01, HBA 8, HBD 3, PSA 106.75, QED 0.37
Compound (SMILES): COc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1
InChIKey: LCHCMNPPJLRNHX-SAABIXHNSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 462.58, ALogP 4.54, HBA 9, HBD 3, PSA 105.08, QED 0.37
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Cc3ccccc3)cc(Nc3nc4cccnc4s3)n2)CC1
InChIKey: VHWZYWCQBINXOX-SAABIXHNSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 432.55, ALogP 4.53, HBA 8, HBD 3, PSA 95.85, QED 0.41
Compound (SMILES): CCc1ccc2nc(Nc3cc(Cc4ccccc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1
InChIKey: GTMDZIKJMWLLBV-KESTWPANSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 460.61, ALogP 5.09, HBA 8, HBD 3, PSA 95.85, QED 0.35
Compound (SMILES): NC(=O)C1CCN1c1nc(Cc2ccccc2)cc(Nc2cc(C3CCC3)[nH]n2)n1
InChIKey: WKMYUHUMKWPSCQ-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin)
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.49, ALogP 2.87, HBA 6, HBD 3, PSA 112.82, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCOC(CNc2nc(Cc3ccccc3)cc(Nc3cc(-c4ccco4)[nH]n3)n2)C1
InChIKey: AARZYPZTMIRNPN-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin)
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 509.59, ALogP 2.87, HBA 9, HBD 3, PSA 138.27, QED 0.31
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3n[nH]c4ccccc34)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIKey: VPCCZGPEHVCFOJ-QAQDUYKDSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 468.48, ALogP 5.09, HBA 6, HBD 4, PSA 98.75, QED 0.31
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3cc4ccccc4cn3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIKey: DMKUCUYQRJKWJF-MEMLXQNLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.51, ALogP 5.76, HBA 6, HBD 3, PSA 82.96, QED 0.33
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3ccc(Oc4ccc(F)cc4)cn3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIKey: WBODIWMNQZMUKS-MEMLXQNLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 539.53, ALogP 6.54, HBA 7, HBD 3, PSA 92.19, QED 0.22
Compound (SMILES): O[C@H]1CC[C@H](Nc2nc(Nc3ncc(Cc4ccccc4)s3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
InChIKey: IDAYTJFWXHMPGK-MEMLXQNLSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 525.6, ALogP 6.26, HBA 7, HBD 3, PSA 82.96, QED 0.25
Compound (SMILES): NC(=O)[C@@H]1CCCN1c1nc(Nc2ncc(Cc3ccccc3)s2)cc(C(F)(F)c2ccc(F)cc2)n1
InChIKey: VVXSSUYIHCXKAS-FQEVSTJZSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 524.57, ALogP 5, HBA 7, HBD 2, PSA 97.03, QED 0.34
Compound (SMILES): COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2n1
InChIKey: PFDUFECOJKSDAT-WKILWMFISA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) using tamra-p34cdc-derived peptide as substrate after 30 mins
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.55, ALogP 5.23, HBA 9, HBD 3, PSA 105.08, QED 0.31
Compound (SMILES): COc1ccc2nc(Nc3cc(C(F)(F)c4ccc(F)cc4)nc(N[C@H]4CC[C@H](O)CC4)n3)sc2c1
InChIKey: YSUBPTBQVXDZFZ-QAQDUYKDSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of Aurora-B (unknown origin) using 5FAM-PKAtide as substrate after 120 mins
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.56, ALogP 5.83, HBA 8, HBD 3, PSA 92.19, QED 0.29
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccccn2)c2c(N)ncnc21
InChIKey: SKNNYROPGOOGGW-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preincubated for 30 mins followed by ATP and eIF2alpha addition measured after 1 hr by HTRF assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 384.44, ALogP 2.74, HBA 6, HBD 1, PSA 89.93, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccnc2)c2c(N)ncnc21
InChIKey: LIALAVDKTOKTGT-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preincubated for 30 mins followed by ATP and eIF2alpha addition measured after 1 hr by HTRF assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 384.44, ALogP 2.74, HBA 6, HBD 1, PSA 89.93, QED 0.59
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2ccncc2)c2c(N)ncnc21
InChIKey: XPYVRSZSAHLDBB-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preincubated for 30 mins followed by ATP and eIF2alpha addition measured after 1 hr by HTRF assay
Measurement: IC50 = 63.8 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.44, ALogP 2.74, HBA 6, HBD 1, PSA 89.93, QED 0.59
Compound (SMILES): Cc1cccc(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)n1
InChIKey: VYZYOJULVVGQRS-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells preincubated for 1 hr followed by thapsigargin-induction measured after 1 hr by Western blotting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 398.47, ALogP 3.05, HBA 6, HBD 1, PSA 89.93, QED 0.57
Compound (SMILES): Cc1cccc(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
InChIKey: PRWSIEBRGXYXAJ-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) assessed as EIF2AK4 phosphorylation
Measurement: IC50 = 3388 nM (pChEMBL 5.46999979019165)
Descriptors: MW 416.46, ALogP 3.19, HBA 6, HBD 1, PSA 89.93, QED 0.55
Compound (SMILES): Cn1cc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21
InChIKey: PPJWJOYOOLVOPL-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells preincubated for 1 hr followed by thapsigargin-induction measured after 1 hr by Western blotting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 452.44, ALogP 3.76, HBA 6, HBD 1, PSA 89.93, QED 0.51
Compound (SMILES): Cn1cc(-c2ccc3c(c2F)CCN3C(=O)Cc2cccc(C(F)(F)F)n2)c2c(N)ncnc21
InChIKey: QAEKSWBVYBVLNO-UHFFFAOYSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin) assessed as EIF2AK4 phosphorylation
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 470.43, ALogP 3.9, HBA 6, HBD 1, PSA 89.93, QED 0.46
Compound (SMILES): Cc1ccn(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)n1
InChIKey: HJXSOEITHNLYIC-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preincubated for 30 mins followed by ATP and eIF2alpha addition measured after 1 hr by HTRF assay
Measurement: IC50 = 57.5 nM (pChEMBL 7.239999771118164)
Descriptors: MW 387.45, ALogP 2.31, HBA 7, HBD 1, PSA 94.86, QED 0.58
Compound (SMILES): Cc1ccnn1CC(=O)N1CCc2cc(-c3cn(C)c4ncnc(N)c34)ccc21
InChIKey: RXXGEDHZTUZWNP-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) assessed as biotinylated His6-tagged EIF2alpha phosphorylation preincubated for 30 mins followed by ATP and eIF2alpha addition measured after 1 hr by HTRF assay
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 387.45, ALogP 2.31, HBA 7, HBD 1, PSA 94.86, QED 0.58
Compound (SMILES): Cc1cc(C)n(CC(=O)N2CCc3cc(-c4cn(C)c5ncnc(N)c45)ccc32)n1
InChIKey: YOPJEHCJCZXQQN-UHFFFAOYSA-N
Target: Eukaryotic translation initiation factor 2-alpha kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZJ5
Assay: Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cells preincubated for 1 hr followed by thapsigargin-induction measured after 1 hr by Western blotting analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.47, ALogP 2.62, HBA 7, HBD 1, PSA 94.86, QED 0.57
Compound (SMILES): Cc1cc(C)n(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
InChIKey: HFOKVVVCWLIUBP-UHFFFAOYSA-N
Target: Interferon-induced, double-stranded RNA-activated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P19525
Assay: Inhibition of PKR (unknown origin) assessed as EIF2AK2 phosphorylation
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 419.46, ALogP 2.76, HBA 7, HBD 1, PSA 94.86, QED 0.55
Compound (SMILES): NC(=S)c1cccs1
InChIKey: HDXYHAPUCGQOBX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of MOCR-fused ASH1L SET-BAH ( 2069 to 2833 amino acids) (unknown origin) expressed as in Escherichia coli BL21 (DE3) T1R cells using SAM and chicken mono/dinucleosomes incubated for 1 hr by scintillation counting assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 143.24, ALogP 1.38, HBA 2, HBD 1, PSA 26.02, QED 0.6
Compound (SMILES): NC(=S)c1cnccn1
InChIKey: LIURPUMROGYCLW-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF8
Assay: Binding affinity to human BAZ2B expressed in Escherichia coli BL21(DE3) by direct isothermal titration calorimetric analysis
Measurement: Kd = 524000 nM (pChEMBL 3.2799999713897705)
Descriptors: MW 139.18, ALogP 0.11, HBA 3, HBD 1, PSA 51.8, QED 0.56
Compound (SMILES): NC(=S)c1ccncc1
InChIKey: KPIIGXWUNXGGCP-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate
Measurement: IC50 = 43800 nM (pChEMBL 4.360000133514404)
Descriptors: MW 138.19, ALogP 0.72, HBA 2, HBD 1, PSA 38.91, QED 0.58
Compound (SMILES): COc1ccc(Nc2nc(-c3ccccn3)cs2)c(OC)c1
InChIKey: RTFHFGKMSQBITM-UHFFFAOYSA-N
Target: Sterol 14-alpha demethylase (SINGLE PROTEIN), Trypanosoma cruzi (strain CL Brener)
UniProt: Q7Z1V1
Assay: GSK_TCAKS: pIC50 CYP51 from Trypanosoma cruzi.
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 313.38, ALogP 3.97, HBA 6, HBD 1, PSA 56.27, QED 0.77
Compound (SMILES): COc1ccccc1CO[C@H]1C2CCN(CC2)[C@H]1c1ccccc1
InChIKey: VXSIGVYNQDLODQ-SFTDATJTSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1 receptor (unknown origin)
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 323.44, ALogP 4.05, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): COc1ccccc1CN1CN2CCCC1C2c1ccccc1
InChIKey: FIBILZWMDFTWPK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1 receptor (unknown origin)
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 308.43, ALogP 3.67, HBA 3, HBD 0, PSA 15.71, QED 0.86
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@H](N2CCN3C(=O)CC[C@@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XWNBGDJPEXZSQM-WANLVOGUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 40 mins by scintillation counting analysis
Measurement: Ki = 0.138 nM (pChEMBL 9.859999656677246)
Descriptors: MW 628.63, ALogP 6.8, HBA 3, HBD 0, PSA 47.1, QED 0.35
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@@H](N2CCN3C(=O)CC[C@@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XWNBGDJPEXZSQM-RWCYZESJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 40 mins by scintillation counting analysis
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 628.63, ALogP 6.8, HBA 3, HBD 0, PSA 47.1, QED 0.35
Compound (SMILES): Cc1cc(F)ccc1[C@H]1C[C@H](N2CCN3C(=O)CC[C@H]3C2)CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: XWNBGDJPEXZSQM-QSEFLHEVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]SP from human recombinant NK1 receptor expressed in CHO cells after 40 mins by scintillation counting analysis
Measurement: Ki = 0.06457 nM (pChEMBL 10.1899995803833)
Descriptors: MW 628.63, ALogP 6.8, HBA 3, HBD 0, PSA 47.1, QED 0.35
Compound (SMILES): O=C1OCCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: UTGNVKDQKQTRCO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 446.51, ALogP 1.3, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)c(F)c4)CC3)ccc21
InChIKey: QWNYBZNKNGRQMW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 450.47, ALogP 1.4, HBA 8, HBD 0, PSA 93.45, QED 0.52
Compound (SMILES): COc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1
InChIKey: KLKSYHNOBPJZAD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 462.51, ALogP 1.27, HBA 9, HBD 0, PSA 102.68, QED 0.48
Compound (SMILES): N#Cc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1
InChIKey: DSUIUPVDQGPVGT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 457.49, ALogP 1.13, HBA 9, HBD 0, PSA 117.24, QED 0.51
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)c(C(F)(F)F)c4)CC3)ccc21
InChIKey: PRKSFFICZODUDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 500.48, ALogP 2.28, HBA 8, HBD 0, PSA 93.45, QED 0.48
Compound (SMILES): CCc1cc(CC(=O)N2CCN(CCc3ccc4c(c3)COC4=O)CC2)ccc1-n1cnnn1
InChIKey: NSLWZIQYSTWTRW-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 460.54, ALogP 1.82, HBA 8, HBD 0, PSA 93.45, QED 0.5
Compound (SMILES): Cc1cc(-n2cnnn2)ccc1CC(=O)N1CCN(CCc2ccc3c(c2)COC3=O)CC1
InChIKey: SDGVLWXHBWHIQR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 446.51, ALogP 1.57, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4C4CC4)CC3)ccc21
InChIKey: VHNOBVZYSXQXNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 472.55, ALogP 2.14, HBA 8, HBD 0, PSA 93.45, QED 0.49
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4C(F)(F)F)CC3)ccc21
InChIKey: WDEOCFLEVBXBHE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 500.48, ALogP 2.28, HBA 8, HBD 0, PSA 93.45, QED 0.48
Compound (SMILES): Cc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIKey: INGZRGKJUHWGLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 446.51, ALogP 1.57, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): CCc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIKey: IYRVOWQOFDXLSK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 460.54, ALogP 1.82, HBA 8, HBD 0, PSA 93.45, QED 0.5
Compound (SMILES): O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2C1CC1
InChIKey: LTOWPJRVFSJNJT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 472.55, ALogP 2.14, HBA 8, HBD 0, PSA 93.45, QED 0.49
Compound (SMILES): O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2F
InChIKey: OZKZPUAEFNLTGL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 450.47, ALogP 1.4, HBA 8, HBD 0, PSA 93.45, QED 0.52
Compound (SMILES): O=C1OCc2c1ccc(CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)c2Cl
InChIKey: NEWMYUSDIXDEHW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 466.93, ALogP 1.92, HBA 8, HBD 0, PSA 93.45, QED 0.51
Compound (SMILES): COc1c(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)ccc2c1COC2=O
InChIKey: HPFQZAZYDYBLPR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 462.51, ALogP 1.27, HBA 9, HBD 0, PSA 102.68, QED 0.48
Compound (SMILES): Cc1cc2c(cc1CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)COC2=O
InChIKey: FJTOUAJFSJNWIC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 446.51, ALogP 1.57, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)c(F)cc21
InChIKey: IGSRGEGUBDBJMV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 450.47, ALogP 1.4, HBA 8, HBD 0, PSA 93.45, QED 0.52
Compound (SMILES): COc1cc2c(cc1CCN1CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC1)COC2=O
InChIKey: YUCYZHCUXJZMKT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 462.51, ALogP 1.27, HBA 9, HBD 0, PSA 102.68, QED 0.48
Compound (SMILES): Cc1cc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)cc2c1C(=O)OC2
InChIKey: LOAYDOHVFZLCRR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 446.51, ALogP 1.57, HBA 8, HBD 0, PSA 93.45, QED 0.53
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)cc(F)c21
InChIKey: OCBPIEPAVUJOAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 450.47, ALogP 1.4, HBA 8, HBD 0, PSA 93.45, QED 0.52
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)cc(Cl)c21
InChIKey: LXARJHMGHFCGNE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 466.93, ALogP 1.92, HBA 8, HBD 0, PSA 93.45, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(CCN2CCN(CCc3ccc(-n4cnnn4)cc3)CC2)cc1
InChIKey: PUXFTZRRBCWLRB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 407.48, ALogP 1.97, HBA 8, HBD 0, PSA 93.22, QED 0.42
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: HKQOYSCGJPIZFG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 398.42, ALogP 2.43, HBA 6, HBD 0, PSA 109.83, QED 0.52
Compound (SMILES): O=C1OCc2cc(CC(=O)N3CCN(CCc4ccc([N+](=O)[O-])cc4)CC3)ccc21
InChIKey: OYNPHFRQUFYXCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 409.44, ALogP 2.19, HBA 6, HBD 0, PSA 92.99, QED 0.41
Compound (SMILES): O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(CCc2ccc([N+](=O)[O-])cc2)CC1
InChIKey: VWVVYFJIUBMXBZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 421.46, ALogP 1.5, HBA 8, HBD 0, PSA 110.29, QED 0.42
Compound (SMILES): N#Cc1ccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)cc1
InChIKey: HXTQUDYQICAAJV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 401.47, ALogP 1.46, HBA 7, HBD 0, PSA 90.94, QED 0.62
Compound (SMILES): N#Cc1cccc(CCN2CCN(C(=O)Cc3ccc(-n4cnnn4)cc3)CC2)c1
InChIKey: PWPQHTHIFAKRKV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 401.47, ALogP 1.46, HBA 7, HBD 0, PSA 90.94, QED 0.62
Compound (SMILES): O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(CCc2ccc3nonc3c2)CC1
InChIKey: OMDQMYACEIXKDK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 418.46, ALogP 1.13, HBA 9, HBD 0, PSA 106.07, QED 0.46
Compound (SMILES): O=C1OCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: LKLRNYYBQWYHND-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35560
Assay: Inhibition of rat ROMK channel-mediated 86Rb+ flux
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 432.48, ALogP 1.26, HBA 8, HBD 0, PSA 93.45, QED 0.54
Compound (SMILES): O=C1OCc2ccc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)cc21
InChIKey: HJQOSZQZLSSUFD-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 432.48, ALogP 1.26, HBA 8, HBD 0, PSA 93.45, QED 0.54
Compound (SMILES): O=C1NCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: WOMNJSIJJUZEHC-UHFFFAOYSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel-mediated 86Rb+ flux expressed in CHO cells after 35 mins by scintillation counting analysis
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 431.5, ALogP 0.84, HBA 7, HBD 1, PSA 96.25, QED 0.62
Compound (SMILES): O=C(Cc1ccc(-n2cnnn2)cc1)N1CCN(CCc2ccc3c(c2)COC3)CC1
InChIKey: AAYRYIFNKRSGOF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 418.5, ALogP 1.62, HBA 7, HBD 0, PSA 76.38, QED 0.61
Compound (SMILES): O=C1CCc2cc(CCN3CCN(C(=O)Cc4ccc(-n5cnnn5)cc4)CC3)ccc21
InChIKey: VQPKBUFFFXCJLP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 430.51, ALogP 1.72, HBA 7, HBD 0, PSA 84.22, QED 0.59
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=S)N3CCCCC3)ccc21
InChIKey: XUWAFIRGUZGIAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 49.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 364.56, ALogP 6.15, HBA 2, HBD 0, PSA 8.17, QED 0.4
Compound (SMILES): CCCCCn1c2ccccc2c2cc(CN3CCCCC3)ccc21
InChIKey: NTCPKTSBLCDRJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 334.51, ALogP 5.97, HBA 2, HBD 0, PSA 8.17, QED 0.5
Compound (SMILES): CCCCCn1c2ccccc2c2cc(CN3CCN(C)CC3)ccc21
InChIKey: DTQBKFAICYPMQR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 349.52, ALogP 4.73, HBA 3, HBD 0, PSA 11.41, QED 0.6
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)OCC)ncc21
InChIKey: SMIQBGJYAHZANN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 1367 nM (pChEMBL 5.860000133514404)
Descriptors: MW 310.4, ALogP 4.56, HBA 4, HBD 0, PSA 44.12, QED 0.5
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ncc21
InChIKey: ALRMJMSWQTWMRV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 349.48, ALogP 5.01, HBA 3, HBD 0, PSA 38.13, QED 0.61
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)NN3CCCCC3)ncc21
InChIKey: RKDXIXHAGWSDHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 171.1 nM (pChEMBL 6.769999980926514)
Descriptors: MW 364.49, ALogP 4.51, HBA 4, HBD 1, PSA 50.16, QED 0.65
Compound (SMILES): CCCCCn1c2ccccc2c2cc(C(=O)NCC(C)(C)C)ncc21
InChIKey: JSXJBGNWNNYUBU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 26.5 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.49, ALogP 5.16, HBA 3, HBD 1, PSA 46.92, QED 0.62
Compound (SMILES): CCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: IJBUCAHOZIEBSM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 320.44, ALogP 4.83, HBA 2, HBD 0, PSA 25.24, QED 0.68
Compound (SMILES): CCCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: NYEDXSGEEHGJAU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 362.52, ALogP 6, HBA 2, HBD 0, PSA 25.24, QED 0.49
Compound (SMILES): CCCCCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: XEHAWLSJADOIFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 376.54, ALogP 6.39, HBA 2, HBD 0, PSA 25.24, QED 0.44
Compound (SMILES): CCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: WGERETUYZPYUKK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 334.46, ALogP 5.22, HBA 2, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): CCOC(=O)CCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: GHXSCJBTJSZYCP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 1313 nM (pChEMBL 5.880000114440918)
Descriptors: MW 378.47, ALogP 4.37, HBA 4, HBD 0, PSA 51.54, QED 0.62
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2CCCl)N1CCCCC1
InChIKey: PQSLTWQCPMFFOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 340.85, ALogP 4.66, HBA 2, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2CCCCl)N1CCCCC1
InChIKey: VINHTJVUODOJSC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 354.88, ALogP 5.05, HBA 2, HBD 0, PSA 25.24, QED 0.6
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2CCCN1CCCCC1)N1CCCCC1
InChIKey: XARMGZDWWDFVEB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 2169 nM (pChEMBL 5.659999847412109)
Descriptors: MW 403.57, ALogP 5.3, HBA 3, HBD 0, PSA 28.48, QED 0.58
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2CCCN1CCS(=O)(=O)CC1)N1CCCCC1
InChIKey: FXOQUOFCHKRUCL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.61, ALogP 3.54, HBA 5, HBD 0, PSA 62.62, QED 0.59
Compound (SMILES): O=C(OCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21)N1CCS(=O)(=O)CC1
InChIKey: RPLMXJCLSUVMAV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 497.62, ALogP 3.68, HBA 6, HBD 0, PSA 88.92, QED 0.5
Compound (SMILES): CS(=O)(=O)NCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: VZAFOXSCFBBHKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 413.54, ALogP 3.36, HBA 4, HBD 1, PSA 71.41, QED 0.63
Compound (SMILES): COCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: DVTOQMKFJZNXIT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 350.46, ALogP 4.46, HBA 3, HBD 0, PSA 34.47, QED 0.64
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2CC1CCOCC1)N1CCCCC1
InChIKey: XPJGJCQEVSPUAG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 376.5, ALogP 4.85, HBA 3, HBD 0, PSA 34.47, QED 0.65
Compound (SMILES): COC(=O)CCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: UDIVXDRBTSJOGV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 378.47, ALogP 4.37, HBA 4, HBD 0, PSA 51.54, QED 0.62
Compound (SMILES): CN(C)CCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: MFVCXSJFIFGLQU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 363.51, ALogP 4.37, HBA 3, HBD 0, PSA 28.48, QED 0.67
Compound (SMILES): CC(C)(C)OC(=O)NCCCn1c2ccccc2c2cc(C(=O)N3CCCCC3)ccc21
InChIKey: WAJGUNBWBVGVTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 435.57, ALogP 5.34, HBA 4, HBD 1, PSA 63.57, QED 0.55
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2Cc1ccncc1)N1CCCCC1
InChIKey: RVHWXPKCVHKXBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 369.47, ALogP 4.86, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2Cc1cccnc1)N1CCCCC1
InChIKey: YQENJWOXTWGQGN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.47, ALogP 4.86, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): O=C(c1ccc2c(c1)c1ccccc1n2Cc1ccccn1)N1CCCCC1
InChIKey: MZEOFGFZPHAUMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 369.47, ALogP 4.86, HBA 3, HBD 0, PSA 38.13, QED 0.52
Compound (SMILES): CCCCCn1c2ccc(C(=O)N3CCCCC3)cc2c2ccc(OC)cc21
InChIKey: LHILAHDXYGCIPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Inverse agonist activity at human recombinant CB2 receptor expressed in CHO cells after 1 hr by [35S]GTPgammaS binding assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 378.52, ALogP 5.62, HBA 3, HBD 0, PSA 34.47, QED 0.52
Compound (SMILES): CCOC(=O)CCn1c2ccccc2c2cc(C(=O)N3CCN(C)CC3)ccc21
InChIKey: WWYFMEJNUXXSGI-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]-CP55940 from human CB2 receptor expressed in HEK293 cells after 1.5 hrs by microbeta liquid scintillation counting analysis
Measurement: Ki = 3376 nM (pChEMBL 5.46999979019165)
Descriptors: MW 393.49, ALogP 3.14, HBA 5, HBD 0, PSA 54.78, QED 0.63
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(Cc2ccccc2)CC1
InChIKey: OJRDPGPSJAPOJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 864 nM (pChEMBL 6.059999942779541)
Descriptors: MW 332.43, ALogP 1.05, HBA 5, HBD 1, PSA 79.53, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: KGVVJMBTDWUHCS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 376.44, ALogP 0.78, HBA 7, HBD 1, PSA 97.99, QED 0.84
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCC(Cc2ccccc2)CC1
InChIKey: CXCMAMCBVCJXQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1346 nM (pChEMBL 5.869999885559082)
Descriptors: MW 331.44, ALogP 2.19, HBA 4, HBD 1, PSA 76.29, QED 0.93
Compound (SMILES): Cc1cc(C)n(-c2ccncc2S(N)(=O)=O)n1
InChIKey: SROYSONGEQSTTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 252.3, ALogP 0.53, HBA 5, HBD 1, PSA 90.87, QED 0.84
Compound (SMILES): Cc1nn(-c2ccncc2S(N)(=O)=O)c(C)c1C
InChIKey: VIGRGTWPXDVYDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 266.33, ALogP 0.84, HBA 5, HBD 1, PSA 90.87, QED 0.87
Compound (SMILES): CCCCc1c(C)nn(-c2ccncc2S(N)(=O)=O)c1C
InChIKey: CKSYHALTDNVTKG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 308.41, ALogP 1.87, HBA 5, HBD 1, PSA 90.87, QED 0.91
Compound (SMILES): CCOC(=O)CCc1c(C)nn(-c2ccncc2S(N)(=O)=O)c1C
InChIKey: IARJJKKHWWYUSE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 352.42, ALogP 1.03, HBA 7, HBD 1, PSA 117.17, QED 0.78
Compound (SMILES): CCc1cc(CC)n(-c2ccncc2S(N)(=O)=O)n1
InChIKey: ZCMUSNXJUORREU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 280.35, ALogP 1.04, HBA 5, HBD 1, PSA 90.87, QED 0.91
Compound (SMILES): CSc1nc(N)n(-c2ccncc2S(N)(=O)=O)n1
InChIKey: VPPAXTRQUWCOJD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 286.34, ALogP -0.39, HBA 8, HBD 2, PSA 129.78, QED 0.73
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccccc2)CC1
InChIKey: BOUAJWCHBMKELU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 318.4, ALogP 1.06, HBA 5, HBD 1, PSA 79.53, QED 0.92
Compound (SMILES): NS(=O)(=O)c1cnccc1N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: BBKFOQCRDAHPDF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 352.85, ALogP 1.71, HBA 5, HBD 1, PSA 79.53, QED 0.91