lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(/C=C/C(=O)C[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1OC
InChIKey: BYMYPUFLNWHIHT-OKFLZYCBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 368.38, ALogP -0.48, HBA 8, HBD 4, PSA 125.68, QED 0.48
Compound (SMILES): COc1ccc2cc(/C=C/C(=O)C[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)ccc2c1
InChIKey: KOBWSBLADQWBNP-PBLWQEDTSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 pre-incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.42, ALogP 0.66, HBA 7, HBD 4, PSA 116.45, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1C(=O)CN)C(C)(C)C)[C@@H](C)CC)C(C)(C)C)C(=O)N[C@H](C(=O)NCC(=O)N1[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)CSC1(C)C)[C@@H](C)O
InChIKey: IAKXGAYNOUKZGD-YNRBFZADSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to PTP1B (unknown origin)
Measurement: Kd = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1555.82
Compound (SMILES): C[C@@H]1CCC2=C(C1)c1ccc(O)cc1OC2(C)C
InChIKey: PHCFWLPTJLDXID-SNVBAGLBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.33, ALogP 4.14, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): CCc1cc2c(cc1O)OC(C)(C)C1=C2C[C@H](C)CC1
InChIKey: IOYAHAJEUUVFKR-LLVKDONJSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.39, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.8
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@@H](C)CC1
InChIKey: NEBZNJDFIPBXCS-AWEZNQCLSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)C1=C2C[C@H](C)CC1
InChIKey: NEBZNJDFIPBXCS-CQSZACIVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 314.47, ALogP 5.87, HBA 2, HBD 1, PSA 29.46, QED 0.7
Compound (SMILES): Cc1c(O)ccc2c1OC(C)(C)C1=C2C[C@H](C)CC1
InChIKey: RESRFPBUVQKKFH-SNVBAGLBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human cannabinoid CB2 receptor expressed in CHO-K1 cells by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 258.36, ALogP 4.45, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): O=C1C=C(Nc2ccc(O)cc2)C(=O)C=C1Nc1ccc(O)cc1
InChIKey: ONYMBUNPCINXAG-UHFFFAOYSA-N
Target: Dynamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05193
Assay: Inhibition of Dynamin 1 in serum-starved human U2OS cells assessed as inhibition of clathrin-mediated Alexa-495-cojugated transferrin uptake pretreated for 30 mins by high-content imaging method
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 322.32, ALogP 2.54, HBA 6, HBD 4, PSA 98.66, QED 0.51
Compound (SMILES): O=C(O)c1cccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1
InChIKey: KCNGOADUDNYFJI-DSPGLSBSSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Inhibition of human DNPH1 assessed as 2-deoxyribose 5-phosphate production by spectrophotometrically
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 452.32, ALogP -0.08, HBA 10, HBD 5, PSA 197.35, QED 0.31
Compound (SMILES): Cc1[nH]c2ccccc2c1CCNS(=O)(=O)c1ccc(/C=C/C(=O)NO)cc1
InChIKey: JMDMVJXTEMLGRO-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 5.13 nM (pChEMBL 8.289999961853027)
Descriptors: MW 399.47, ALogP 2.52, HBA 4, HBD 4, PSA 111.29, QED 0.28
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccccc1
InChIKey: OMMLOPALFBBDAQ-MJBXVCDLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 275.33, ALogP 1.41, HBA 3, HBD 1, PSA 70.12, QED 0.9
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccccc1Cl
InChIKey: OJNCDAFVKCNDBJ-XQQFMLRXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 309.77, ALogP 2.06, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): Cc1ccccc1C[C@@H](N)CC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: UUONITSRYVQOGQ-ZNMIVQPWSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 289.35, ALogP 1.72, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cccc(F)c1
InChIKey: QBERUZDRNWBNOV-MJBXVCDLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 293.32, ALogP 1.55, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(F)cc1
InChIKey: IJUZADQSMOFQDP-MJBXVCDLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 293.32, ALogP 1.55, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(I)cc1
InChIKey: FWANBQMVYZYPCT-YUTCNCBUSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8 (unknown origin) expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 401.22, ALogP 2.01, HBA 3, HBD 1, PSA 70.12, QED 0.79
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(Cl)cc1Cl
InChIKey: ONRMYFPPPIJZIS-XQQFMLRXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 344.22, ALogP 2.72, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1ccc(Cl)c(Cl)c1
InChIKey: JBPNPLREHXKRHY-TUAOUCFPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 9340 nM (pChEMBL 5.03000020980835)
Descriptors: MW 344.22, ALogP 2.72, HBA 3, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: ROKKOEGCWJIYBM-AXFHLTTASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 50620 nM (pChEMBL 4.300000190734863)
Descriptors: MW 329.3, ALogP 1.83, HBA 3, HBD 1, PSA 70.12, QED 0.68
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccccc1Cl
InChIKey: LGIGZNPOSZRUQO-IVSAIRAKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 331.85, ALogP 2.89, HBA 3, HBD 1, PSA 70.12, QED 0.92
Compound (SMILES): Cc1ccccc1C[C@@H](N)CC(=O)N1[C@H](C#N)C[C@@H]2CCC[C@@H]21
InChIKey: MHURCOCOHXOEJA-MHORFTMASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 311.43, ALogP 2.55, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1cccc(F)c1
InChIKey: LJMGNDMZAPMRBO-ORQFMDKSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 315.39, ALogP 2.38, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(F)cc1
InChIKey: GJARWQKSQDKEOY-ORQFMDKSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 77030 nM (pChEMBL 4.110000133514404)
Descriptors: MW 315.39, ALogP 2.38, HBA 3, HBD 1, PSA 70.12, QED 0.93
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1ccc(Cl)cc1Cl
InChIKey: AAMHEKBKKUYLPS-GUSZCTEKSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP7 (unknown origin) expressed in baculovirus expression system using Nle-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 28260 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.29, ALogP 3.55, HBA 3, HBD 1, PSA 70.12, QED 0.89
Compound (SMILES): N#C[C@@H]1C[C@@H]2CCC[C@@H]2N1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F
InChIKey: LVDNNHBINPPRBD-IMODNSLOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 expressed in baculovirus expression system using Ala-Pro-AMC as substrate by continuous fluorometric assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 351.37, ALogP 2.66, HBA 3, HBD 1, PSA 70.12, QED 0.85
Compound (SMILES): Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: DQDASFFHMDSYAZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 327.78, ALogP 2.78, HBA 4, HBD 3, PSA 110.68, QED 0.69
Compound (SMILES): CNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1C
InChIKey: BFOWVKRAGHVYJA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 341.8, ALogP 3.04, HBA 4, HBD 3, PSA 96.69, QED 0.68
Compound (SMILES): CNCCNC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1C
InChIKey: NKTCWCPLTZQABU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 384.87, ALogP 2.63, HBA 5, HBD 4, PSA 108.72, QED 0.49
Compound (SMILES): Cc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(=O)NC1CCN(C)CC1
InChIKey: WNZGPMKWLNIIEW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 424.94, ALogP 3.51, HBA 5, HBD 3, PSA 99.93, QED 0.59
Compound (SMILES): CNc1nccc(-c2cc(C(N)=O)c(-c3cc(Cl)ccc3C)[nH]2)n1
InChIKey: BGPKIRZIIRONDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 341.8, ALogP 3.24, HBA 4, HBD 3, PSA 96.69, QED 0.68
Compound (SMILES): Cc1ccc(Cl)cc1-c1c(C(N)=O)cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)n1C
InChIKey: GTPKZTQLTICGMS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 516.05, ALogP 4.71, HBA 7, HBD 2, PSA 92.31, QED 0.39
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(Cl)ccc1Cl
InChIKey: MIEONHFLSVAHFB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 348.19, ALogP 3.13, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): Cc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: BOOUSDCCWQVKID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 361.33, ALogP 3.15, HBA 4, HBD 3, PSA 110.68, QED 0.67
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(C(F)(F)F)ccc1Cl
InChIKey: CZUQYAXYBOEHCY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 381.75, ALogP 3.49, HBA 4, HBD 3, PSA 110.68, QED 0.64
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(OC(F)(F)F)ccc1Cl
InChIKey: IVXPIHCWBHLFEM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 397.74, ALogP 3.37, HBA 5, HBD 3, PSA 119.91, QED 0.62
Compound (SMILES): NC(=O)c1cc(-c2ccnc(N)n2)[nH]c1-c1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: MOMYBDKTKLWNMV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 415.3, ALogP 3.86, HBA 4, HBD 3, PSA 110.68, QED 0.56
Compound (SMILES): CCc1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: GJWYRBQDZYWGDV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 341.8, ALogP 3.04, HBA 4, HBD 3, PSA 110.68, QED 0.68
Compound (SMILES): CCc1ccc(C(F)(F)F)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
InChIKey: DBTPIYXNTFESLE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET2 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 375.35, ALogP 3.4, HBA 4, HBD 3, PSA 110.68, QED 0.65
Compound (SMILES): O=c1[nH]c2sccc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: ORNADCNXUPZOQN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 848.82 nM (pChEMBL 6.070000171661377)
Descriptors: MW 365.46, ALogP 3.3, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): O=c1[nH]c2sccc2c(N[C@H]2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: ORNADCNXUPZOQN-NSHDSACASA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 851.83 nM (pChEMBL 6.070000171661377)
Descriptors: MW 365.46, ALogP 3.3, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): O=c1[nH]c2sccc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIKey: LWSORTKUYSYDMP-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 1630.44 nM (pChEMBL 5.789999961853027)
Descriptors: MW 391.5, ALogP 3.64, HBA 5, HBD 3, PSA 76.81, QED 0.5
Compound (SMILES): O=c1[nH]c2sc(Cl)cc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: JCHWETQOLSPUBV-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 334.33 nM (pChEMBL 6.480000019073486)
Descriptors: MW 399.91, ALogP 3.95, HBA 5, HBD 4, PSA 85.6, QED 0.42
Compound (SMILES): O=C(Nc1nc2cc(C(F)(F)F)cc(NC3CC3)n2n1)c1cccnc1
InChIKey: XUKGFHHTSUKORV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of human ASK1 using myelin basic protein substrate pre-incubated for 20 mins before [33P]-ATP addition and measured after 2 hrs by filter-binding method
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 362.32, ALogP 2.97, HBA 6, HBD 2, PSA 84.21, QED 0.75
Compound (SMILES): O=c1nc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIKey: BJDZBXGJNBMCAV-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.49, ALogP 4.29, HBA 7, HBD 0, PSA 79.58, QED 0.5
Compound (SMILES): O=c1[nH]c2sc(Cl)cc2c(NC2CN3CCC2CC3)c1-c1nc2ccccc2[nH]1
InChIKey: WEPIAXIAUHNMJX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 3187.14 nM (pChEMBL 5.5)
Descriptors: MW 425.95, ALogP 4.29, HBA 5, HBD 3, PSA 76.81, QED 0.46
Compound (SMILES): O=c1[nH]c2sc(Br)cc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: MQFYZWYYZGTHAN-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 246.2 nM (pChEMBL 6.610000133514404)
Descriptors: MW 444.36, ALogP 4.06, HBA 5, HBD 4, PSA 85.6, QED 0.38
Compound (SMILES): COc1ccc2[nH]c(-c3c(N[C@H]4CCCNC4)c4cc(Cl)sc4[nH]c3=O)nc2c1
InChIKey: NTXWXFSAJRMWNA-JTQLQIEISA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 393.33 nM (pChEMBL 6.409999847412109)
Descriptors: MW 429.93, ALogP 3.96, HBA 6, HBD 4, PSA 94.83, QED 0.39
Compound (SMILES): COc1ccc2[nH]c(-c3c(NC4CN5CCC4CC5)c4cc(Cl)sc4[nH]c3=O)nc2c1
InChIKey: PPDVXGPIYKGZHM-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 4304.83 nM (pChEMBL 5.369999885559082)
Descriptors: MW 455.97, ALogP 4.3, HBA 6, HBD 3, PSA 86.04, QED 0.43
Compound (SMILES): O=c1[nH]c2ccsc2c(NC2CCCNC2)c1-c1nc2ccccc2[nH]1
InChIKey: MRBNLCLXWRXFJX-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A (unknown origin) by HTRF kinase assay
Measurement: IC50 = 255.99 nM (pChEMBL 6.590000152587891)
Descriptors: MW 365.46, ALogP 3.3, HBA 5, HBD 4, PSA 85.6, QED 0.45
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccccc23)c1
InChIKey: ZHDHTEOEZSHAMZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 273.32, ALogP 1.88, HBA 3, HBD 2, PSA 88.84, QED 0.75
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3cccc(Cl)c23)c1
InChIKey: QIUJMMONQHIQQM-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of SUMO-tagged human TTK (1-275 residues) compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 307.76, ALogP 2.53, HBA 3, HBD 2, PSA 88.84, QED 0.76
Compound (SMILES): NC(=O)c1cccc(-c2n[nH]c3cccc(Cl)c23)c1
InChIKey: ZTCSCMJRLGYLPR-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-fused full length human TTK compound pre-incubated for 15 mins prior ATP addition by MBP-based assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 271.71, ALogP 2.98, HBA 2, HBD 2, PSA 71.77, QED 0.75
Compound (SMILES): CCc1cccc(CC)c1NC(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1
InChIKey: FMRUHQLKCRUMNL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of GST-tagged human PLK4 (1-391 residues) phosphorylation by ELISA
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 463.56, ALogP 4.65, HBA 4, HBD 4, PSA 129.97, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(C(=O)NC(c4ccccc4)C4CC4)cc23)c1
InChIKey: QCLYLXUASIKTNV-UHFFFAOYSA-N
Target: Aurora kinase B/Inner centromere protein (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NQS7
Assay: Inhibition of AURKB/INCENP (unknown origin) preincubated for 15 mins prior to ATP addition by FRET-based homogenous assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.53, ALogP 3.76, HBA 4, HBD 3, PSA 117.94, QED 0.42
Compound (SMILES): C[C@@]1(N)C[C@H]1c1ccccc1.Cl
InChIKey: ATFVTRDQCBBLIQ-BAUSSPIASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli assessed as reduction in H2O2 release using synthetic mono-methylated H3-K4 peptide (21 amino acids) substrate by horseradish peroxidase coupled enzyme assay
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 147.22, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.64
Compound (SMILES): CC[C@@]1(N)C[C@@H]1c1ccccc1.Cl
InChIKey: OFKMTCIYSCVDFY-NDXYWBNTSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli assessed as reduction in H2O2 release using synthetic mono-methylated H3-K4 peptide (21 amino acids) substrate by horseradish peroxidase coupled enzyme assay
Measurement: IC50 = 779 nM (pChEMBL 6.110000133514404)
Descriptors: MW 161.25, ALogP 2.28, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): CCC[C@@]1(N)C[C@H]1c1ccccc1.Cl
InChIKey: BDQSHNYRTCMXEA-ZVWHLABXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli assessed as reduction in H2O2 release using synthetic mono-methylated H3-K4 peptide (21 amino acids) substrate by horseradish peroxidase coupled enzyme assay
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 175.27, ALogP 2.67, HBA 1, HBD 1, PSA 26.02, QED 0.75
Compound (SMILES): Cl.N[C@@]1(c2ccccc2)C[C@H]1c1ccccc1
InChIKey: YZRAPGMDGOUWPD-LDXVYITESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli assessed as reduction in H2O2 release using synthetic mono-methylated H3-K4 peptide (21 amino acids) substrate by horseradish peroxidase coupled enzyme assay
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 209.29, ALogP 3.03, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.N[C@]1(Cc2ccccc2)C[C@@H]1c1ccccc1
InChIKey: QCKAOUJBZVYJLI-QNBGGDODSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli assessed as reduction in H2O2 release using synthetic mono-methylated H3-K4 peptide (21 amino acids) substrate by horseradish peroxidase coupled enzyme assay
Measurement: IC50 = 617 nM (pChEMBL 6.210000038146973)
Descriptors: MW 223.32, ALogP 3.11, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): Cl.N[C@]1(Cc2ccc3ccccc3c2)C[C@H]1c1ccccc1
InChIKey: LDNGXBBJPQUNTB-CMXBXVFLSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli assessed as reduction in H2O2 release using synthetic mono-methylated H3-K4 peptide (21 amino acids) substrate by horseradish peroxidase coupled enzyme assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 273.38, ALogP 4.27, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): Cl.N[C@]1(CCc2ccccc2)C[C@H]1c1ccccc1
InChIKey: MHYKMASOPQSMPY-MCJVGQIASA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli assessed as reduction in H2O2 release using synthetic mono-methylated H3-K4 peptide (21 amino acids) substrate by horseradish peroxidase coupled enzyme assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 237.35, ALogP 3.5, HBA 1, HBD 1, PSA 26.02, QED 0.86
Compound (SMILES): C[C@]1(N)C[C@@H]1c1ccccc1.Cl
InChIKey: ATFVTRDQCBBLIQ-UXQCFNEQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli assessed as reduction in H2O2 release using synthetic mono-methylated H3-K4 peptide (21 amino acids) substrate by horseradish peroxidase coupled enzyme assay
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 147.22, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.64
Compound (SMILES): CC[C@@]1(N)C[C@H]1c1ccccc1.Cl
InChIKey: OFKMTCIYSCVDFY-VZXYPILPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant KDM1A/CoREST expressed in Escherichia coli assessed as reduction in H2O2 release using synthetic mono-methylated H3-K4 peptide (21 amino acids) substrate by horseradish peroxidase coupled enzyme assay
Measurement: IC50 = 975 nM (pChEMBL 6.010000228881836)
Descriptors: MW 161.25, ALogP 2.28, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.N[C@]1(c2ccccc2)C[C@H]1c1ccccc1
InChIKey: YZRAPGMDGOUWPD-YYLIZZNMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 20 mins by bioluminescent-coupled assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 209.29, ALogP 3.03, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.N[C@]1(Cc2ccccc2)C[C@H]1c1ccccc1
InChIKey: QCKAOUJBZVYJLI-IDVLALEDSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 20 mins by bioluminescent-coupled assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 223.32, ALogP 3.11, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): C[C@]1(N)C[C@@H]1c1ccccc1.O=C(O)C(F)(F)F
InChIKey: RSNSLXQASROALT-UXQCFNEQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 20 mins by bioluminescent-coupled assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 147.22, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.64
Compound (SMILES): CC[C@]1(N)C[C@@H]1c1ccccc1.Cl
InChIKey: OFKMTCIYSCVDFY-DHXVBOOMSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 20 mins by bioluminescent-coupled assay
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 161.25, ALogP 2.28, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): Cl.N[C@@]1(c2ccccc2)C[C@@H]1c1ccccc1
InChIKey: YZRAPGMDGOUWPD-CTHHTMFSSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in Pichia pastoris incubated for 20 mins by bioluminescent-coupled assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 209.29, ALogP 3.03, HBA 1, HBD 1, PSA 26.02, QED 0.81
Compound (SMILES): Cl.N[C@@]1(Cc2ccccc2)C[C@@H]1c1ccccc1
InChIKey: QCKAOUJBZVYJLI-RCPFAERMSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in Pichia pastoris incubated for 15 mins by bioluminescent-coupled assay
Measurement: IC50 = 74300 nM (pChEMBL 4.130000114440918)
Descriptors: MW 223.32, ALogP 3.11, HBA 1, HBD 1, PSA 26.02, QED 0.85
Compound (SMILES): CCc1ccccc1C(C(=O)Nc1ccc2[nH]nc(-c3cccc(S(N)(=O)=O)c3)c2c1)N(C)C
InChIKey: JAHXQCZCZURPTI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogenous assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 477.59, ALogP 3.68, HBA 5, HBD 3, PSA 121.18, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cccc(-c2n[nH]c3ccc(NC(=O)C(c4ccsc4)N4CCCC4)cc23)c1
InChIKey: JBZRAEUHDPMQSF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) by FRET-based homogenous assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 481.6, ALogP 3.71, HBA 6, HBD 3, PSA 121.18, QED 0.39
Compound (SMILES): COc1cc(N2CCC(O)CC2)ccc1Nc1nc(Nc2ccccc2S(=O)(=O)C(C)C)c2cc[nH]c2n1
InChIKey: WRLHYUXLWUWBTK-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of recombinant human GST-tagged Mps1/TTK (507 to 1400 residues) using recombinant cetn2 as substrate in presence of [gamma-32P]ATP measured after 30 mins by phosphor imaging method
Measurement: IC50 = 809 nM (pChEMBL 6.090000152587891)
Descriptors: MW 536.66, ALogP 4.6, HBA 9, HBD 4, PSA 132.47, QED 0.26
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: FAHBXTXHOUMNTM-ZFWWWQNUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a using L-pyro-Glu-Pro-ArgpNA, S-2366 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.9, ALogP 2.28, HBA 7, HBD 1, PSA 97.41, QED 0.75
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3OC[C@H]12)c1ccc(Cl)s1
InChIKey: FAHBXTXHOUMNTM-HIFRSBDPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 463.9, ALogP 2.28, HBA 7, HBD 1, PSA 97.41, QED 0.75
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: JCTRHKZXDDIGIB-HOCLYGCPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Human Coagulation Factor Xa Assay: The inhibitory activity on coagulation factor Xa activity in human was measured by using Tris-HCl buffer (50 mM, pH 8.3, 150 mM NaCl). A buffer of 50 mL human coagulation factor Xa (Enzyme Research Laboratories, Inc; final concentration 8.36 nM) or a buffer of 50 μL rat coagulation factor Xa (Enzyme Research Laboratories, Inc; final concentration 57.5 nM) was added dropwise to the appropriate wells of the Greiner 384 microtiter plate to determine IC50. The buffer containing 2 μL 2% (V/V) DMSO (control group which was free of inhibition) or various concentrations of the compounds to be tested were diluted in the buffer containing 2% (V/V) DMSO, and 48 μL buffer of the supporting base S-2222 (Chromogenix; chemical formula: Bz-IIe-Glu(γ-OR)-Gly-Arg-pNA.HCl R═H (50%), wherein R═CH3 (50%)) was added, the final concentration was 0.172 mM. In this experiment, the compounds to be tested and the enzyme were incubated for 10 minutes, and then the substrate S-2222 was added to give a final volume of 100 μL to start the assay.The compounds to be tested were regarded as being active when Ki<10 μM. The compounds whose Ki<1 μM were preferred in the present invention, more preferably Ki<0.1 μM, further more preferably Ki<0.01 μM, and further preferably Ki<0.001 μM. Determined by the above method, some compounds of the present invention were of K1<0.1 μM, thus, the compounds of the present invention can be used as effective factor Xa inhibitors.
Measurement: Ki = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 461.93, ALogP 3.43, HBA 6, HBD 1, PSA 88.18, QED 0.75
Compound (SMILES): CC(=O)N(C)c1ccc2c(c1)OC[C@H]1[C@H](CNC(=O)c3ccc(Cl)s3)OC(=O)N21
InChIKey: ALTWSAAWZMFXIC-ZFWWWQNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 435.89, ALogP 2.9, HBA 6, HBD 1, PSA 88.18, QED 0.8
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOC4=O)cc3OC[C@@H]12)c1ccc(Cl)s1
InChIKey: JEXWBDGYXWHFTJ-JSGCOSHPSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.87, ALogP 2.87, HBA 7, HBD 1, PSA 97.41, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc2c(c1)OC[C@H]1[C@H](CNC(=O)c3ccc(Cl)s3)OC(=O)N21
InChIKey: AKJHORNYPBOREP-WMZOPIPTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 519, ALogP 3.99, HBA 7, HBD 1, PSA 102.01, QED 0.55
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3SC[C@@H]12)c1ccc(Cl)s1
InChIKey: UFIIHRKNTSGIDF-KBPBESRZSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a using L-pyro-Glu-Pro-ArgpNA, S-2366 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 479.97, ALogP 2.99, HBA 7, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3SC[C@@H]12)c1ccc(Cl)s1
InChIKey: BPAVSOQILRUXCL-GJZGRUSLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 478, ALogP 4.15, HBA 6, HBD 1, PSA 78.95, QED 0.72
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3[S+]([O-])C[C@@H]12)c1ccc(Cl)s1
InChIKey: IBRFFBPKXSNZPF-KWRBWASUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 495.97, ALogP 2.01, HBA 7, HBD 1, PSA 111.24, QED 0.65
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3S(=O)(=O)C[C@@H]12)c1ccc(Cl)s1
InChIKey: MQFNNCYEXJQVRK-KBPBESRZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.97, ALogP 1.68, HBA 8, HBD 1, PSA 122.32, QED 0.66
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3CC[C@@H]12)c1ccc(Cl)s1
InChIKey: DWIJIDWSULQVIV-HOTGVXAUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a using L-pyro-Glu-Pro-ArgpNA, S-2366 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 461.93, ALogP 2.83, HBA 6, HBD 1, PSA 88.18, QED 0.76
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCCCC4=O)cc3CC[C@@H]12)c1ccc(Cl)s1
InChIKey: JABFNUXAOLUVTP-IRXDYDNUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 459.96, ALogP 3.99, HBA 5, HBD 1, PSA 78.95, QED 0.75
Compound (SMILES): O=C(NC[C@@H]1OC(=O)N2c3ccc(N4CCOCC4=O)cc3NC[C@@H]12)c1ccc(Cl)s1
InChIKey: OBFDBUDQIYACGH-GJZGRUSLSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human factor 2a using L-pyro-Glu-Pro-ArgpNA, S-2366 chromogenic substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 462.92, ALogP 2.31, HBA 7, HBD 2, PSA 100.21, QED 0.72
Compound (SMILES): Cc1ccccc1Oc1ccc(N2N=C(C#N)CC2CC(=O)O)cc1
InChIKey: SUXXGISLPXYDDV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 335.36, ALogP 3.72, HBA 5, HBD 1, PSA 85.92, QED 0.9
Compound (SMILES): COc1cccc(-c2ccc(Oc3ccc(N4N=C(C(F)(F)F)CC4CC(=O)O)cc3)c(C)c2)c1
InChIKey: BGRMUGLQQHGWBQ-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 484.47, ALogP 6.43, HBA 5, HBD 1, PSA 71.36, QED 0.42
Compound (SMILES): CCC1C(C(F)(F)F)=NN(c2ccc(Cc3ccc(-c4cc(OC)ccc4F)cc3C)cc2)C1CC(=O)O
InChIKey: ODPBHDCZTYQTGE-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay
Measurement: EC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 528.55, ALogP 7.01, HBA 4, HBD 1, PSA 62.13, QED 0.32
Compound (SMILES): COc1ccc(F)c(-c2ccc(Cc3ccc(N4N=C(c5ccccc5)C(C)C4CC(=O)O)cc3)c(C)c2)c1
InChIKey: BICVZUYPVRKWQB-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Modulation activity at human GPR40 expressed in HEK293 cells by IP-1 detection based HTRF assay
Measurement: EC50 = 6470 nM (pChEMBL 5.190000057220459)
Descriptors: MW 522.62, ALogP 7.1, HBA 4, HBD 1, PSA 62.13, QED 0.27
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccc3)CC2)c1=O
InChIKey: ZIUFXZSHAGEVLS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1AR expressed in CHO cells assessed as increase in [35S]GTPgammaS binding by liquid scintillation spectrometry
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 343.43, ALogP 0.54, HBA 7, HBD 0, PSA 63.37, QED 0.72
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ccccn3)CC2)c1=O
InChIKey: ZXGRMQACDGUTBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1AR expressed in CHO cells assessed as increase in [35S]GTPgammaS binding by liquid scintillation spectrometry
Measurement: EC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 344.42, ALogP -0.06, HBA 8, HBD 0, PSA 76.26, QED 0.68
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3ncccc3F)CC2)c1=O
InChIKey: LSHNFGIERRVFBN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1AR expressed in CHO cells assessed as increase in [35S]GTPgammaS binding by liquid scintillation spectrometry
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 362.41, ALogP 0.08, HBA 8, HBD 0, PSA 76.26, QED 0.68
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3cccc(F)n3)CC2)c1=O
InChIKey: WLMOZTMDNWZSCV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1AR expressed in CHO cells assessed as increase in [35S]GTPgammaS binding by liquid scintillation spectrometry
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 362.41, ALogP 0.08, HBA 8, HBD 0, PSA 76.26, QED 0.54
Compound (SMILES): Cn1c(=O)cnn(CCCCN2CCN(c3cccc(Br)n3)CC2)c1=O
InChIKey: VZGYMMOPAWNKDV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In Vitro Agonist Binding Assay: Preparation of Membrane Fractions from CHO-h5-HT1A Cells. Membranes from CHO cells stably expressing the human 5-HT1A receptor at a density of 8 pmol/mg membrane protein with 5-HT2c receptor background were prepared. Cells were grown in DMEM/F-12 medium supplemented with 5% fatal bovine serum, 50 ig/mL geneticin, and 50 ig/mL hygromycin B in a humidified atmosphere of 5% CO2 until they reached confluence. Cells were harvested by centrifugation (800 g for 5 min) and homogenized using a polytron homogenizer (Polytron, CH-6010 Kreiens-Lu, Brinkman Instrument, Westbury, N.Y.) in buffer containing 20 mM HEPES, pH7.4, 3 mM MgCl2, and a cocktail of protease inhibitors (Sigma-Aldrich, St. Louis, Mo.) at 1:2000 dilution. The homogenate was centrifuged (Beckman Optima LE80K Ultracentrifuge) at 100 000 g for 15 min at 4° C. The pellet was suspended in the same buffer and recentrifuged. The final pellet was suspended in assay buffer containing 20 mM HEPES, pH 7.4, 3 mM MgCl2, 100 mM NaCl, and a mixture of protease inhibitors and stored at -70° C. Protein concentration was determined by detergent compatible colorimetric assay using DC Protein Assay Reagents as recommended by the manufacturer (Bio-Rad, Hercules, Calif.).
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 423.31, ALogP 0.7, HBA 8, HBD 0, PSA 76.26, QED 0.5
Compound (SMILES): CCNCCc1c[nH]c2ccccc12
InChIKey: TZWUSTVNAVKAPA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5HT2A receptor (unknown origin) by cell based calcium mobilization assay
Measurement: EC50 = 38.3 nM (pChEMBL 7.420000076293945)
Descriptors: MW 188.27, ALogP 2.32, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cn1cc(CCN)c2ccccc21
InChIKey: CAAGZPJPCKMFBD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 53.1 nM (pChEMBL 7.28000020980835)
Descriptors: MW 174.25, ALogP 1.68, HBA 2, HBD 1, PSA 30.95, QED 0.74
Compound (SMILES): Cc1ccc2c(CCN)c[nH]c2c1
InChIKey: GEVXFHYJXGYXJP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 51.6 nM (pChEMBL 7.289999961853027)
Descriptors: MW 174.25, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): NCCc1c[nH]c2c(Cl)cccc12
InChIKey: QKRNGBURTLCWBQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 8.03 nM (pChEMBL 8.100000381469727)
Descriptors: MW 194.66, ALogP 2.32, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): COc1cccc2c(CCN)c[nH]c12
InChIKey: ZUJIGHUQQNOCAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 44.6 nM (pChEMBL 7.349999904632568)
Descriptors: MW 190.25, ALogP 1.68, HBA 2, HBD 2, PSA 51.04, QED 0.77
Compound (SMILES): CC[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: ZXUMUPVQYAFTLF-JTQLQIEISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 188.27, ALogP 2.45, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): CC[C@@H](N)Cc1c[nH]c2ccccc12
InChIKey: ZXUMUPVQYAFTLF-SNVBAGLBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 188.27, ALogP 2.45, HBA 1, HBD 2, PSA 41.81, QED 0.76
Compound (SMILES): CCC(N)Cc1c[nH]c2ccc(Cl)cc12
InChIKey: LBURKXNSAFJELW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Induction of NET-mediated norepinephrine release in rat brain synaptosomes by [3H]NE release assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.72, ALogP 3.1, HBA 1, HBD 2, PSA 41.81, QED 0.82
Compound (SMILES): CCC(N)Cc1c[nH]c2ccc(F)cc12
InChIKey: QGUZSMSUGSSPNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Induction of 5-HTT-mediated 5-HT release in rat brain synaptosomes by [3H]5-HT release assay
Measurement: EC50 = 36.6 nM (pChEMBL 7.440000057220459)
Descriptors: MW 206.26, ALogP 2.59, HBA 1, HBD 2, PSA 41.81, QED 0.8
Compound (SMILES): O=C(NOCCO)c1oc2ccncc2c1Nc1ccc(I)cc1F
InChIKey: LVHMCPRJISQGAK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.2, ALogP 2.97, HBA 6, HBD 3, PSA 96.62, QED 0.3
Compound (SMILES): O=C(NOCCO)c1ccc2cncn2c1Nc1ccc(I)cc1F
InChIKey: RFWVETIZUQEJEF-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.22, ALogP 2.48, HBA 6, HBD 3, PSA 87.89, QED 0.3
Compound (SMILES): O=C(NOCCO)c1ccn2cncc2c1Nc1ccc(I)cc1F
InChIKey: GERXWWPNRKXYSR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.22, ALogP 2.48, HBA 6, HBD 3, PSA 87.89, QED 0.3
Compound (SMILES): C=CC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NTUJACGXFSGTKR-ZWLNRFIDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from mu opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 979 nM (pChEMBL 6.010000228881836)
Descriptors: MW 444.48, ALogP 3.17, HBA 8, HBD 0, PSA 109.11, QED 0.4
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C=C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: XSEZBEPAXSPBEH-CGPRNCPCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from delta opioid receptor (unknown origin) expressed in HEK293T cells after 1.5 hrs by radioligand binding assay
Measurement: Ki = 2625 nM (pChEMBL 5.579999923706055)
Descriptors: MW 472.53, ALogP 3.95, HBA 8, HBD 0, PSA 109.11, QED 0.37