lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)OC(=O)[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: ZKJNIRIKKYLNHC-OBRACTJBSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 450.41, ALogP 3.2, HBA 6, HBD 0, PSA 96.7, QED 0.52
Compound (SMILES): CN(C(=O)[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12)c1ccccc1
InChIKey: YZRCADGUBDYEAU-BOWIAGTOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 497.47, ALogP 3.91, HBA 5, HBD 0, PSA 90.71, QED 0.6
Compound (SMILES): C[C@]12O[C@@](C)(C[C@H]1N)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: VFUCBEFCRWHXPY-YEJOONJESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 379.34, ALogP 1.96, HBA 5, HBD 1, PSA 96.42, QED 0.75
Compound (SMILES): CCC(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: PMCLLUCMPAMXHP-FTDAXETJSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 435.4, ALogP 2.53, HBA 5, HBD 1, PSA 99.5, QED 0.74
Compound (SMILES): CNS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: NXVXNITYXISAKI-ZVPUSRDESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 472.45, ALogP 1.06, HBA 6, HBD 2, PSA 128.6, QED 0.63
Compound (SMILES): CC(C)NC(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: LDINTYOMDVMIDL-JUTSDSCYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.44, ALogP 2.71, HBA 5, HBD 2, PSA 111.53, QED 0.67
Compound (SMILES): CN1CCN(OC(=O)N[C@@H]2C[C@]3(C)O[C@]2(C)[C@@H]2C(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)[C@@H]23)CC1
InChIKey: FDOZCOHQLJREEL-KIRBEMFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 521.5, ALogP 1.89, HBA 8, HBD 1, PSA 115.21, QED 0.6
Compound (SMILES): C[C@]12O[C@@](C)(C[C@H]1NS(C)(=O)=O)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: DZFAMQYSTLLYMV-ZVPUSRDESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 457.43, ALogP 1.55, HBA 6, HBD 1, PSA 116.57, QED 0.69
Compound (SMILES): C[C@]12O[C@@](C)(C[C@H]1NS(=O)(=O)c1ccccc1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: AWJMKIIJWAAEHD-LTFYTKAOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.5, ALogP 2.98, HBA 6, HBD 1, PSA 116.57, QED 0.62
Compound (SMILES): C[C@]12O[C@@](C)(C[C@H]1NS(=O)(=O)c1ccccc1F)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: DQMNGCGSWSTYKZ-LTFYTKAOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 537.49, ALogP 3.12, HBA 6, HBD 1, PSA 116.57, QED 0.47
Compound (SMILES): C[C@]12O[C@@](C)(C[C@H]1NS(=O)(=O)c1cccnc1)[C@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@H]12
InChIKey: FSWZOBOOBOKPHR-XMHKDOOOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 520.49, ALogP 2.38, HBA 7, HBD 1, PSA 129.46, QED 0.61
Compound (SMILES): CCS(=O)(=O)N[C@@H]1C[C@]2(C)O[C@]1(C)[C@@H]1C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)[C@@H]12
InChIKey: HYNANJUKEMCYEQ-GVYRHCHYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human MDA-MB-453 cells assessed as inhibition of DHT-induced PSA expression by alkaline phosphatase reporter gene assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.46, ALogP 1.94, HBA 6, HBD 1, PSA 116.57, QED 0.67
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@H](N)CC(F)(F)C1
InChIKey: GZHPOGVPEBAKBW-SNVBAGLBSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4 (unknown origin) using midazolam as substrate
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 483.5, ALogP 3.22, HBA 8, HBD 3, PSA 115.09, QED 0.49
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CC[C@@](C)(N)CC(F)(F)C1
InChIKey: YLJCMWKIAARCQT-HXUWFJFHSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of recombinant human PIM3 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 497.52, ALogP 3.61, HBA 8, HBD 3, PSA 115.09, QED 0.47
Compound (SMILES): C[C@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)[C@@H](n3ccnc3)C[C@@H]12
InChIKey: TYOXIARGQUYXDO-RMLDPDKQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.46, ALogP 3.91, HBA 4, HBD 0, PSA 51.96, QED 0.77
Compound (SMILES): C[C@]12C[C@@H](F)C(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: PNXPHISPHTZOEA-YOTXKYLOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 304.4, ALogP 4.04, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: CZYVYPVZCGSKTR-XNJBVXAQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of aromatase (unknown origin)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 314.47, ALogP 4.72, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): C[C@]12CC[C@@H]3c4cc(NC(=O)c5ccncc5)c(O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: TXRBRWIJCHJAHH-MIVVTYSHSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental aromatase assessed as conversion of 3H2O from [1beta-3H]AD after 20 mins by Siiteri and Thompson method
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 390.48, ALogP 4.46, HBA 4, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(O)c(NC(=O)c5ccncc5)c4CC[C@H]3[C@@H]1CCC2=O
InChIKey: GNRLSMLEQLVWTH-CVJORQDNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 390.48, ALogP 4.46, HBA 4, HBD 2, PSA 79.29, QED 0.74
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](C[C@H]4OC[C@@]35CCC(=O)C=C45)[C@@H]1CCC2=O
InChIKey: ABDBICZRDFSYAS-ZEHJPDPISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 300.4, ALogP 3.08, HBA 3, HBD 0, PSA 43.37, QED 0.69
Compound (SMILES): C=CC[C@@H]1CC2=CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=O)CC[C@H]3[C@H]12
InChIKey: HYFHLRQTEBVTMF-MTLIHHAJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of human aromatase extracted from placental microsomes after 5 mins by Dixon plot analysis in presence of [1beta-3H]AD
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 324.46, ALogP 4.67, HBA 2, HBD 0, PSA 34.14, QED 0.69
Compound (SMILES): N#Cc1ccc(C(CCc2ccc(OS(N)(=O)=O)c(Br)c2)n2cncn2)cc1
InChIKey: GDAWUPWOQBSMNN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 0.1199 nM (pChEMBL 9.920000076293945)
Descriptors: MW 462.33, ALogP 2.72, HBA 7, HBD 1, PSA 123.89, QED 0.58
Compound (SMILES): N#Cc1ccc(N(Cc2ccc(OS(N)(=O)=O)cc2F)n2ccnc2)cc1
InChIKey: JQBLWLMMDJRXNW-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of steroid sulfatase in human JEG-3 cells using [6,7-3H]E1S as substrate after 1 hr by scintillation spectrometry
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 387.4, ALogP 1.95, HBA 7, HBD 1, PSA 114.24, QED 0.69
Compound (SMILES): Cn1c(=O)c2cc(S(=O)(=O)Nc3ccc(Cc4ccncc4)cc3)ccc2n(C)c1=O
InChIKey: NRHJHTONDUEZOT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N6T7
Assay: Inhibition of human recombinant SIRT6 deacetylase activity using Arg-His-Lys-Lys(AC)-AMC as a substrate by luminescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 436.49, ALogP 2.02, HBA 7, HBD 1, PSA 103.06, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCOCC1
InChIKey: FCKWCFASCOSSIK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.86, ALogP 4.01, HBA 6, HBD 1, PSA 59.51, QED 0.7
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C2CC21
InChIKey: JAOYBTFGOUEMJT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 457.89, ALogP 4.06, HBA 7, HBD 1, PSA 79.82, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(=O)N1CCN(C)C[C@H]1C
InChIKey: MXDSJQHFFDGFDK-CYBMUJFWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon19 deletion mutant phosphorylation in human PC9 cells
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 459.91, ALogP 4.31, HBA 7, HBD 1, PSA 79.82, QED 0.62
Compound (SMILES): COc1ccc2c(CSC3=CC(=O)c4ccccc4C3=O)cc(=O)oc2c1
InChIKey: AYVNXXVADUGIMR-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of human CDC25B phosphatase
Measurement: IC50 <= 9000 nM (pChEMBL 5.046000003814697)
Descriptors: MW 378.41, ALogP 4, HBA 6, HBD 0, PSA 73.58, QED 0.64
Compound (SMILES): CN(C)CCCNC(=O)c1csc2nc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)cn12
InChIKey: VBYMFAOTZHNONG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of human recombinant Syk
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 509.64, ALogP 4.67, HBA 8, HBD 3, PSA 116.8, QED 0.3
Compound (SMILES): Cc1cc(Cl)ccc1Oc1coc(/C=C/c2ccc[nH]2)cc1=O
InChIKey: NKMLGVMFTQCUEI-AATRIKPKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 327.77, ALogP 4.89, HBA 3, HBD 1, PSA 55.23, QED 0.74
Compound (SMILES): Cc1cc(Cl)ccc1Oc1c[nH]c(COc2ccccc2)cc1=O
InChIKey: XAUUZHPOUVEGRQ-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.79, ALogP 4.71, HBA 3, HBD 1, PSA 51.32, QED 0.73
Compound (SMILES): Cc1cc(Cl)ccc1Oc1cn(C)c(COc2ccccc2)cc1=O
InChIKey: VGSJRGQODYZOEH-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI in the presence of NADH using crotonyl CoA as substrate by measuring NADH consumption rate
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 355.82, ALogP 4.72, HBA 4, HBD 0, PSA 40.46, QED 0.66
Compound (SMILES): CCNc1ncc(-c2ccncc2-c2ccccc2Cl)s1
InChIKey: ACINXGSHIIUUEF-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 315.83, ALogP 4.96, HBA 4, HBD 1, PSA 37.81, QED 0.74
Compound (SMILES): CC(C)CNc1ncc(-c2ccncc2-c2ccccc2Cl)s1
InChIKey: PHZLYXIMKGBQIA-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 343.88, ALogP 5.59, HBA 4, HBD 1, PSA 37.81, QED 0.66
Compound (SMILES): C[C@H](Nc1ncc(-c2ccncc2-c2ccccc2Cl)s1)c1ccccc1
InChIKey: NRTSUYQKYOSMLS-HNNXBMFYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 391.93, ALogP 6.7, HBA 4, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): C[C@@H](Nc1ncc(-c2ccncc2-c2ccccc2Cl)s1)c1ccccc1
InChIKey: NRTSUYQKYOSMLS-OAHLLOKOSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 391.93, ALogP 6.7, HBA 4, HBD 1, PSA 37.81, QED 0.41
Compound (SMILES): Clc1ccccc1-c1cnccc1-c1cnc(Nc2ccccc2)s1
InChIKey: XEILKKPQMAHYIV-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 363.87, ALogP 6.27, HBA 4, HBD 1, PSA 37.81, QED 0.46
Compound (SMILES): Oc1ccc(Nc2ncc(-c3ccncc3-c3ccccc3Cl)s2)cc1
InChIKey: SEZBMVMOFIKXMB-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 379.87, ALogP 5.97, HBA 5, HBD 2, PSA 58.04, QED 0.43
Compound (SMILES): CC(=O)Nc1ncc(-c2ccncc2-c2ccccc2Cl)s1
InChIKey: MUBGZOJORYIQST-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 329.81, ALogP 4.48, HBA 4, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC(C)C(=O)Nc1ncc(-c2ccncc2-c2ccccc2Cl)s1
InChIKey: ROPKDJGJHNEEFN-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 357.87, ALogP 5.12, HBA 4, HBD 1, PSA 54.88, QED 0.7
Compound (SMILES): Cc1ccc(-c2cnccc2-c2cnc(NC(=O)C(C)C)s2)c(Cl)c1
InChIKey: YTTBQAOPTOOIMN-UHFFFAOYSA-N
Target: LIM domain kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P53671
Assay: Inhibition of human N-terminal GST-tagged LIMK2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 371.89, ALogP 5.43, HBA 4, HBD 1, PSA 54.88, QED 0.66
Compound (SMILES): COc1ccc(-c2cnccc2-c2cnc(NC(=O)C(C)C)s2)c(C(F)(F)F)c1
InChIKey: UIQNMIISGRIHIY-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Inhibition of LIMK1 in human ZR75-1 cells assessed as inhibition of cofilin phosphorylation after 5 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.44, ALogP 5.49, HBA 5, HBD 1, PSA 64.11, QED 0.59
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VACYSOBRJYAGAW-NOLDGVLCSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to GST-tagged Grb7-SH2 domain (415 to 532 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 350 mM NaPO4 buffer by SPR analysis
Measurement: Kd = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1417.52
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(CC(=O)O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PCZJPLQNPZHTJQ-BVCATKTLSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to GST-tagged Grb7-SH2 domain (415 to 532 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 50 mM NaPO4 buffer by SPR analysis
Measurement: Kd = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 1459.56
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(C(=O)O)cc2)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QKXUQASQZXYDCF-NOLDGVLCSA-N
Target: Growth factor receptor-bound protein 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14451
Assay: Binding affinity to GST-tagged Grb7-SH2 domain (415 to 532 amino acid residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) using 20 mM Tris/1 mM NaPO4 buffer by SPR analysis
Measurement: Kd = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 1445.53
Compound (SMILES): CC1(C)N=C(c2ccc(-c3c[nH]c4ccccc34)cc2)N(C[C@@H]2CCN(C(=O)C3CC3)C2)C1=O
InChIKey: LRPAHVDIDTWWBL-GOSISDBHSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: Fatty Acid Synthase (FASN) Inhibition Scintillation Proximity Assay: In this assay, inhibition of FASN activity is measured using 3H-acetyl-CoA and malonyl-CoA as substrates. 3H-Acetyl CoA is converted to 3H-palmitate through a series of reactions by the FASN protein, which contains 7 functional domains and carries out 7 enzymatic reactions to ultimately produce 3H-palmitate. The assay principle is based upon the fact that 3H-acetyl-CoA is hydrophilic and the end product, 3H-palmitate is hydrophobic. The hydrophobic 3H-palmitate binds to scintillation proximity assay (SPA) imaging beads (resulting in light emission from the imaging beads) whereas the hydrophilic 3H-acetyl-CoA does not bind to the imaging beads (and therefore does not result in light emission from the imaging beads).10 μL assay buffer (100 mM KH2PO4 pH 7.5, 1 mM DTT) (20 μL in blanks) was added to a 384-well white Opti Plate plate (Perkin Elmer). 0.9 μL test compound (at concentrations of 30 μM, 10 μM, 3 μM, 1 μM, 0.30 μM, 0.10 μM, 0.03 μM and 0.01 μM)/DMSO and 10 μL hFASN enzyme (full length, 300 ng, purified in house) or 10 μL assay buffer was added to the wells. Then 10 μL 450 μM NADPH (Sigma N7505), 18.75 μM [3H]-acetyl-CoA (Perkin Elmer NET-290L), 150 μM malonyl-CoA (Sigma M4263) were added, mixed and incubated at room temperature for 60 minutes. The reaction was stopped by adding 20 μL Streptavidin coupled imaging beads (25 mg/ml). After incubation for 30 minutes at room temperature in the dark, the 384 well plate was centrifuged at 1500 rpm for 3 minutes and was measured after at least 24 hrs by the LEADseeker, measuring emission using a 610±20 nm pass filter. (Bays, N. W., et al., A simplified scintillation proximity assay for fatty acid synthase activity: development and comparison with other FAS activity assays, J. Biomol. Screen., 2009, pp 636-642, Vol. 14(6).)Raw data generated by the instrument were normalized to % Controlmin values, which were calculated as: % Controlmin=100*(x−mLC)/(mHC−mLC)where mLC and mHC were the means of the low control wells and high control wells on the plate, after manual exclusion of outliers. A plot of Controlmin versus test compound concentration was fitted to a 4-parameter logistic curve using a non-linear least squares regression method. From the plot, an IC50 (concentration at which 50% inhibition is achieved) was calculated. pIC50 values were calculated as −log(IC50), when IC50 is expressed in molar units.
Measurement: IC50 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 454.57, ALogP 4.46, HBA 3, HBD 1, PSA 68.77, QED 0.62
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)CC[C@@H](O)C(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: IOAXFSWDXANYFR-PXUYLAPPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR in human Caco2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 66.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 432.65, ALogP 4.68, HBA 4, HBD 4, PSA 80.92, QED 0.49
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@@](C)(O)CC[C@H](O)C(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: IOAXFSWDXANYFR-MWPQPVTGSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Transactivation of VDR in human Caco2 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 207.9 nM (pChEMBL 6.679999828338623)
Descriptors: MW 432.65, ALogP 4.68, HBA 4, HBD 4, PSA 80.92, QED 0.49
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)CCNC(=O)c1ccc2c(c1)CNCC2)C(=O)O.Cl
InChIKey: QSZOPZDWBAPZFI-LMOVPXPDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of FITC-labeled fibrinogen binding to integrin alpha2bbeta3 open form in human washed platelets
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 454.55, ALogP -0.26, HBA 6, HBD 5, PSA 153.7, QED 0.29
Compound (SMILES): CC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: JAVDJDQEDRNTQR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 206.17, ALogP 2.21, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: GIGJIIJGHXYZQW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 8.84 nM (pChEMBL 8.050000190734863)
Descriptors: MW 220.19, ALogP 2.6, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CCCC(C)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: QWJQWXDSWXGISZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 8.37 nM (pChEMBL 8.079999923706055)
Descriptors: MW 234.22, ALogP 2.99, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): CCC(CC)n1cc(C(=O)C(F)(F)F)cn1
InChIKey: YYGHBQVPXHKCRO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 2.27 nM (pChEMBL 8.640000343322754)
Descriptors: MW 234.22, ALogP 2.99, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): O=C(c1cnn(C2CCCC2)c1)C(F)(F)F
InChIKey: VSAZMHWIUAZWGB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 232.21, ALogP 2.74, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC(C)Cn1cc(C(=O)C(F)(F)F)cn1
InChIKey: OUPUWBKBRTXEIM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 678 nM (pChEMBL 6.170000076293945)
Descriptors: MW 220.19, ALogP 2.28, HBA 3, HBD 0, PSA 34.89, QED 0.73
Compound (SMILES): CC(C)(C)c1cccc(C(=O)C(F)F)c1
InChIKey: ACIBUVSZJSBTER-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 8.69 nM (pChEMBL 8.0600004196167)
Descriptors: MW 212.24, ALogP 3.43, HBA 1, HBD 0, PSA 17.07, QED 0.69
Compound (SMILES): CC(C)n1cc(C(=O)C(F)F)cn1
InChIKey: FFMMFXZONQYESO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 869 nM (pChEMBL 6.059999942779541)
Descriptors: MW 188.18, ALogP 1.91, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCC(C)n1cc(C(=O)C(F)F)cn1
InChIKey: KIPNKBSUTXPLGR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 85.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 202.2, ALogP 2.3, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CCCC(C)n1cc(C(=O)C(F)F)cn1
InChIKey: QYQDDTYKNXOHKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 216.23, ALogP 2.69, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): CCC(CC)n1cc(C(=O)C(F)F)cn1
InChIKey: OMWCMVDBFIANLH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 35.2 nM (pChEMBL 7.449999809265137)
Descriptors: MW 216.23, ALogP 2.69, HBA 3, HBD 0, PSA 34.89, QED 0.71
Compound (SMILES): O=C(c1cnn(C2CCCC2)c1)C(F)F
InChIKey: LCJHAMFHXGMYLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 214.21, ALogP 2.45, HBA 3, HBD 0, PSA 34.89, QED 0.72
Compound (SMILES): CC(C)Cn1cc(C(=O)C(F)F)cn1
InChIKey: SJSTZEWGUCLUTP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 202.2, ALogP 1.99, HBA 3, HBD 0, PSA 34.89, QED 0.7
Compound (SMILES): CC(C)(C)c1cccc(C(=O)CF)c1
InChIKey: GQBFKBBDGKNSLK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 194.25, ALogP 3.14, HBA 1, HBD 0, PSA 17.07, QED 0.66
Compound (SMILES): CC(C)n1cc(C(=O)CF)cn1
InChIKey: FBYSAQUXVSAHSO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 170.19, ALogP 1.62, HBA 3, HBD 0, PSA 34.89, QED 0.65
Compound (SMILES): CCC(C)n1cc(C(=O)CF)cn1
InChIKey: MKFBTCMZCVVDQG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 184.21, ALogP 2.01, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CCCC(C)n1cc(C(=O)CF)cn1
InChIKey: GKQNVTASUWRGSK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 17600 nM (pChEMBL 4.75)
Descriptors: MW 198.24, ALogP 2.4, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): CCC(CC)n1cc(C(=O)CF)cn1
InChIKey: NWHBKNONEOGQEO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 198.24, ALogP 2.4, HBA 3, HBD 0, PSA 34.89, QED 0.68
Compound (SMILES): O=C(CF)c1cnn(C2CCCC2)c1
InChIKey: IUCANLAVDXMGCM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 196.22, ALogP 2.15, HBA 3, HBD 0, PSA 34.89, QED 0.69
Compound (SMILES): CC(C)Cn1cc(C(=O)CF)cn1
InChIKey: ICORYXMUVRLABT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE after 60 mins by Ellman assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 184.21, ALogP 1.69, HBA 3, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: OEQZPFWOEOOISR-AKTKKGGCSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 747.88, ALogP 7.16, HBA 10, HBD 1, PSA 139.29, QED 0.14
Compound (SMILES): COc1cc(OC)cc([C@@H](C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)C2CCCCC2)c1
InChIKey: WCJKXYDSZKCXFG-GEPWALDNSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 717.86, ALogP 7.15, HBA 9, HBD 1, PSA 130.06, QED 0.15
Compound (SMILES): COc1cccc([C@@H](C(=O)N2CCCC[C@H]2C(=O)O[C@H](CCc2ccc(OC)c(OC)c2)c2cccc(OCC(=O)O)c2)C2CCCCC2)c1
InChIKey: NNWBKWYGTHGRIN-ITNZDWJRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 687.83, ALogP 7.14, HBA 8, HBD 1, PSA 120.83, QED 0.17
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2ccccc2)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: POAFNNRQISTGEJ-QUBOUHRKSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 657.8, ALogP 7.13, HBA 7, HBD 1, PSA 111.6, QED 0.18
Compound (SMILES): C=CC[C@@H](C(=O)N1CCCC[C@H]1C(=O)O[C@H](CCc1ccc(OC)c(OC)c1)c1cccc(OCC(=O)O)c1)C1CCCCC1
InChIKey: QCEQPSMCNSJSSB-MJSOWUPRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 621.77, ALogP 6.54, HBA 7, HBD 1, PSA 111.6, QED 0.18
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](C)C2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: CTOXKQBQZFPDGF-LDVROUIZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to FKBP51 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 595.73, ALogP 5.98, HBA 7, HBD 1, PSA 111.6, QED 0.28
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)CC2CCCCC2)c2cccc(OCC(=O)O)c2)cc1OC
InChIKey: QVTQZAUDPHYKEF-WUFINQPMSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02790
Assay: Binding affinity to FKBP52 (unknown origin) by competitive fluorescence polarization assay
Measurement: Ki = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 581.71, ALogP 5.74, HBA 7, HBD 1, PSA 111.6, QED 0.3
Compound (SMILES): COc1ccc(CC[C@@H](OC(=O)[C@@H]2CCCCN2C(=O)[C@H](c2cc(OC)c(OC)c(OC)c2)C2CCCCC2)c2cccc(OCCN3CCOCC3)c2)cc1OC
InChIKey: ZDBWLRLGUBSLPG-FDHYQTMZSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: NanoBRET assay (FKBP12-NLuc)
Measurement: IC50 = 195.5 nM (pChEMBL 6.710000038146973)
Descriptors: MW 803.01, ALogP 7.4, HBA 11, HBD 0, PSA 114.46, QED 0.12
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc([N+](=O)[O-])cc1
InChIKey: XELJYZITRZHXDU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 549.65, ALogP 5.13, HBA 7, HBD 1, PSA 140.68, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc([N+](=O)[O-])c1
InChIKey: GBCKRVFSRNVEOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 549.65, ALogP 5.13, HBA 7, HBD 1, PSA 140.68, QED 0.41
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(N)cc1
InChIKey: XEQZESLQIKOUAJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 519.67, ALogP 4.81, HBA 6, HBD 2, PSA 123.56, QED 0.56
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(N)c1
InChIKey: NNPCSBWURCGCBG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 519.67, ALogP 4.81, HBA 6, HBD 2, PSA 123.56, QED 0.56
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(NS(=O)(=O)c2ccccc2)cc1
InChIKey: ZGQHZEDUFBEHQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 659.83, ALogP 6.03, HBA 7, HBD 2, PSA 143.71, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)cc2)cc1
InChIKey: OVBJXRKEFCLDPO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 673.86, ALogP 6.33, HBA 7, HBD 2, PSA 143.71, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)cc2)cc1
InChIKey: HZUPRCMKJDIJCZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 689.86, ALogP 6.03, HBA 8, HBD 2, PSA 152.94, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(NS(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: JDGBESBPGDFPFI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 738.73, ALogP 6.79, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2ccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)cc2)c(C)c1
InChIKey: FJATVDRILQFLBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 701.91, ALogP 6.95, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: YUYBPZKYWPNHHL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 709.89, ALogP 7.18, HBA 7, HBD 2, PSA 143.71, QED 0.22
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(NS(=O)(=O)c2ccccc2)c1
InChIKey: QNDZXOJKFBMSKZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 659.83, ALogP 6.03, HBA 7, HBD 2, PSA 143.71, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)c2)cc1
InChIKey: SGPJHCHZBWEFLE-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 673.86, ALogP 6.33, HBA 7, HBD 2, PSA 143.71, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)c2)cc1
InChIKey: XIELCZGHLSBOSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 689.86, ALogP 6.03, HBA 8, HBD 2, PSA 152.94, QED 0.3
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(NS(=O)(=O)c2ccc(Br)cc2)c1
InChIKey: NMRVFRYIFBTSLX-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 738.73, ALogP 6.79, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)Nc2cccc(C3C4=C(CC(C)(C)CC4=O)N(c4ccc(S(N)(=O)=O)cc4)C4=C3C(=O)CC(C)(C)C4)c2)c(C)c1
InChIKey: NFJDQICJUMRGKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 701.91, ALogP 6.95, HBA 7, HBD 2, PSA 143.71, QED 0.28
Compound (SMILES): CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C1=C(C(=O)CC(C)(C)C1)C2c1cccc(NS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: NQZUDRUZBFMADH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 expressed in Escherichia coli incubated for 15 mins prior to testing by stopped flow CO2 hydrase assay
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 709.89, ALogP 7.18, HBA 7, HBD 2, PSA 143.71, QED 0.22
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccccc4)nn3)cc2o1
InChIKey: LZILEQYIQFONPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain by Stopped-Flow CO2 Hydrase assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 319.32, ALogP 2.95, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4cccc(F)c4)nn3)cc2o1
InChIKey: FPAYGZSFDMDGQX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 921 nM (pChEMBL 6.039999961853027)
Descriptors: MW 337.31, ALogP 3.09, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4cccc(Cl)c4)nn3)cc2o1
InChIKey: MCWLIUONRNBVEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.76, ALogP 3.61, HBA 6, HBD 0, PSA 70.15, QED 0.52
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4cccc(Br)c4)nn3)cc2o1
InChIKey: SUNCOTOCUZJYSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.22, ALogP 3.72, HBA 6, HBD 0, PSA 70.15, QED 0.49
Compound (SMILES): COc1cccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)c1
InChIKey: GMEVNZGJRMYVKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.35, ALogP 2.96, HBA 7, HBD 0, PSA 79.38, QED 0.52
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc(F)cc4)nn3)cc2o1
InChIKey: GSHZAVMULBGMCI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.31, ALogP 3.09, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc(C(F)(F)F)cc4)nn3)cc2o1
InChIKey: GTDVHWNQTPBKAC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 387.32, ALogP 3.97, HBA 6, HBD 0, PSA 70.15, QED 0.5
Compound (SMILES): O=c1ccc2ccc(OCc3cn(-c4ccc(O)cc4)nn3)cc2o1
InChIKey: ZSCKAXRHIRDYSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 335.32, ALogP 2.66, HBA 7, HBD 1, PSA 90.38, QED 0.58
Compound (SMILES): O=C(O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: BTZBYLGUPBBXFY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki = 99.6 nM (pChEMBL 7)
Descriptors: MW 363.33, ALogP 2.65, HBA 7, HBD 1, PSA 107.45, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COc3ccc4ccc(=O)oc4c3)nn2)cc1
InChIKey: WIUDCHLBGORNGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 398.4, ALogP 1.6, HBA 8, HBD 1, PSA 130.31, QED 0.51
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(COc4ccc5ccc(=O)oc5c4)nn3)ccc12
InChIKey: YHJCJMURBWECJQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 401.38, ALogP 3.37, HBA 8, HBD 0, PSA 100.36, QED 0.43
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(COc4ccccc4)nn3)ccc12
InChIKey: GSYHUWGTCOWOMU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.35, ALogP 3.26, HBA 6, HBD 0, PSA 70.15, QED 0.54
Compound (SMILES): Cc1cc(=O)oc2cc(-n3cc(CSc4ccccc4)nn3)ccc12
InChIKey: YVLSMICQQJATAG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 incubated for 6 hrs by stopped flow carbon-di-oxide hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.42, ALogP 3.97, HBA 6, HBD 0, PSA 60.92, QED 0.41