lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RPQTZMUTFWXPIR-YGWUALCTSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Displacement of [125I]-labeled rat amylin from human amylin receptor expressed in BHK tkts13 whole cells co-expressing RAMP3 incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 3.167 nM (pChEMBL 8.5)
Descriptors: MW 3824.26
Compound (SMILES): CC1(c2cccc(Cl)c2)CCN(CCc2cnn(-c3nccc4c(=O)[nH]cnc34)c2)CC1
InChIKey: BPCMQRINPLMHHT-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of full length human wild type KDM5B transfected in HeLa cells assessed as decrease in demethylation of H3K4Me3 measured after 24 hrs by cell analyser based immunofluorescence assay
Measurement: EC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 448.96, ALogP 3.75, HBA 6, HBD 1, PSA 79.7, QED 0.5
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: MXKZBMGRCYCKSV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 361.85, ALogP 3.66, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Cl)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QNNLWBCXVKKVRW-PGGKNCGUSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 483.38, ALogP 2.76, HBA 5, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: HSVRUECLQUGTDS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant MAT2A (unknown origin) expressed in baculovirus infected Sf9 insect cells using L-methionine as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by Kinase-Glo Luminescent assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 489.58, ALogP 6.46, HBA 6, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): Cl.Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: XDKJSYWURYRAKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using tolbutamide as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.55, ALogP 4.65, HBA 7, HBD 3, PSA 121.66, QED 0.34
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 398.94, ALogP 3.67, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-Way100635 from recombinant human 5HT1A receptor stably expressed in CHO cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): CCOC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCC4)C4CCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: DPXIOJTWLPIVJN-TZFRNCDISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity to 5HT2C receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 475.98, ALogP 2.71, HBA 9, HBD 3, PSA 122.39, QED 0.41
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: RPQTZMUTFWXPIR-YGWUALCTSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Displacement of [125I]-labeled human calcitonin from human calcitonin receptor expressed in BHK tkts13 whole cells incubated for 60 mins by scintillation proximity assay
Measurement: IC50 = 2.824 nM (pChEMBL 8.550000190734863)
Descriptors: MW 3824.26
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: MXKZBMGRCYCKSV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid scintillation counting
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 361.85, ALogP 3.66, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Cl)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QNNLWBCXVKKVRW-PGGKNCGUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human CA1 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 483.38, ALogP 2.76, HBA 5, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: HSVRUECLQUGTDS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of human MAT2A
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 489.58, ALogP 6.46, HBA 6, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): Cl.Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: XDKJSYWURYRAKR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.55, ALogP 4.65, HBA 7, HBD 3, PSA 121.66, QED 0.34
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 398.94, ALogP 3.67, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-CT from recombinant human 5HT1B receptor stably expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: MXKZBMGRCYCKSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 361.85, ALogP 3.66, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Cl)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QNNLWBCXVKKVRW-PGGKNCGUSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.055 nM (pChEMBL 10.260000228881836)
Descriptors: MW 483.38, ALogP 2.76, HBA 5, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: HSVRUECLQUGTDS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a (unknown origin) using methionine and ATP as substrate assessed as reduction in S-adenosyl-L-methionine formation incubated for 300 mins by RapidFire-Mass Spectrometry analysis
Measurement: IC50 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 489.58, ALogP 6.46, HBA 6, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): Cl.Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: XDKJSYWURYRAKR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using bufuralol as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.55, ALogP 4.65, HBA 7, HBD 3, PSA 121.66, QED 0.34
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 398.94, ALogP 3.67, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5-CT from recombinant human 5HT1D receptor transiently expressed in HEKT cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: MXKZBMGRCYCKSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation counting
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 361.85, ALogP 3.66, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Cl)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QNNLWBCXVKKVRW-PGGKNCGUSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 483.38, ALogP 2.76, HBA 5, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: HSVRUECLQUGTDS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in human HCT116- MTAP null cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 489.58, ALogP 6.46, HBA 6, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): Cl.Nc1cccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(C5(N)CCC5)cc4)c3n2)c1
InChIKey: XDKJSYWURYRAKR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate after 10 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 447.55, ALogP 4.65, HBA 7, HBD 3, PSA 121.66, QED 0.34
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 398.94, ALogP 3.67, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Displacement of [3H]5-HT from recombinant human 5HT1E receptor stably expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: MXKZBMGRCYCKSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 361.85, ALogP 3.66, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Cl)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QNNLWBCXVKKVRW-PGGKNCGUSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human CA6 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 483.38, ALogP 2.76, HBA 5, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): COc1ccc(-c2c(Nc3ccccn3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: HSVRUECLQUGTDS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2a in wild type human HCT-116 cells assessed as reduction in symmetric dimethyl arginine formation incubated for 48 hrs by Hoechst 33342 staining based fluorescence analysis
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 489.58, ALogP 6.46, HBA 6, HBD 2, PSA 84.31, QED 0.29
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 9.9 nM (pChEMBL 8)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to recombinant human carbonic anhydrase 1 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 398.94, ALogP 3.67, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-Ketanserin from 5HT2A receptor (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: MXKZBMGRCYCKSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillation counting
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 361.85, ALogP 3.66, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Cl)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QNNLWBCXVKKVRW-PGGKNCGUSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human CA7 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.017 nM (pChEMBL 10.770000457763672)
Descriptors: MW 483.38, ALogP 2.76, HBA 5, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 398.94, ALogP 3.67, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from recombinant human 5HT2B receptor stably expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: MXKZBMGRCYCKSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillation counting
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 361.85, ALogP 3.66, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Cl)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QNNLWBCXVKKVRW-PGGKNCGUSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human CA9 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.032 nM (pChEMBL 10.489999771118164)
Descriptors: MW 483.38, ALogP 2.76, HBA 5, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 398.94, ALogP 3.67, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]GR65630 from recombinant human 5HT3 receptor transiently expressed in HEKT cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: MXKZBMGRCYCKSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillation counting
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 361.85, ALogP 3.66, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Cl)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QNNLWBCXVKKVRW-PGGKNCGUSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human CA12 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 483.38, ALogP 2.76, HBA 5, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human carbonic anhydrase 4 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 398.94, ALogP 3.67, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from recombinant human 5HT4 receptor stably expressed in HEKT cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: MXKZBMGRCYCKSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 361.85, ALogP 3.66, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): Cc1cc(N2CC(C(=O)N/N=C/c3ccc(Cl)cc3)CC2=O)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: QNNLWBCXVKKVRW-PGGKNCGUSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human CA13 assessed as intrinsic dissociation constant by DSF-based fluorescence thermal shift assay
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 483.38, ALogP 2.76, HBA 5, HBD 2, PSA 121.93, QED 0.5
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Binding affinity to recombinant human carbonic anhydrase 5a expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 18 nM (pChEMBL 7.75)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 398.94, ALogP 3.67, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]-LSD from recombinant human 5HT5A receptor stably expressed in Flp-In CHO cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): O=C(CCCN1CCN(c2ccc(Cl)cn2)CC1)c1ccc(F)cc1
InChIKey: MXKZBMGRCYCKSV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counting
Measurement: Ki = 208.93 nM (pChEMBL 6.679999828338623)
Descriptors: MW 361.85, ALogP 3.66, HBA 4, HBD 0, PSA 36.44, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 5B, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2D0
Assay: Binding affinity to recombinant human carbonic anhydrase 5b expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 398.94, ALogP 3.67, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5HT6 receptor stably expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P23280
Assay: Binding affinity to recombinant human carbonic anhydrase 6 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 398.94, ALogP 3.67, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from recombinant human 5HT7A receptor stably expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to recombinant human carbonic anhydrase 7 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): CCCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1Sc1ccccc1
InChIKey: LHVJYOYHQKRYSI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 398.94, ALogP 3.67, HBA 4, HBD 2, PSA 89.26, QED 0.7
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]-prazosin from recombinant human alpha1A adrenergic receptor measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to recombinant human carbonic anhydrase 9 expressed in mammalian cell expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.01 nM (pChEMBL 11)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]-prazosin from recombinant human alpha1B adrenergic receptor transiently expressed in HEKT cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC2CCCCC2)c(Sc2ccccc2)cc1Cl
InChIKey: IGLDOHLJJIKASI-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 424.98, ALogP 4.2, HBA 4, HBD 2, PSA 89.26, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Binding affinity to recombinant human carbonic anhydrase 12 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]-rauwolscine from recombinant human alpha2A adrenergic receptor stably expressed in MDCK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Binding affinity to recombinant human carbonic anhydrase 13 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Displacement of [125I]-pindolol from recombinant human beta1 adrenergic receptor expressed in CHO Flp-In cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCc2ccccc2)c(S(=O)(=O)C2CCCCC2)cc1Cl
InChIKey: ICDSIUVYLWJHJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Binding affinity to recombinant human carbonic anhydrase 14 expressed in Escherichia coli expression system assessed as kinetic dissociation constant fluorescent thermal shift assay
Measurement: Kd = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 471, ALogP 3.02, HBA 5, HBD 2, PSA 123.4, QED 0.67
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP12177 from recombinant human beta2 adrenergic receptor expressed in HEK Flp-In cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR stably expressed in HEK cells measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from KOR (unknown origin) measured after 90 mins by microbeta scintillation counting method
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-QNB/[3H]-NMS from human muscarinic M1 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]-QNB/[3H]-NMS from human muscarinic M2 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]-QNB/[3H]-NMS from human muscarinic M3 receptor expressed in stable CHO cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from sigma1 receptor (unknown origin) after 90 mins by microbeta scintillation counting method
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]-pyrilamine from human histamine H1 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [125I]-Iodo-aminopotentidine from human histamine H2 receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Win35428 from human DAT expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38
Compound (SMILES): Cc1ncc2nccn2c1-c1ccc(Oc2nccc3occc23)cc1C(F)(F)F
InChIKey: GEPUWJGKAOGNRH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-citalopram from human SERT receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.36, ALogP 5.66, HBA 6, HBD 0, PSA 65.45, QED 0.38