lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1COCCN1c1cc(C(C)(C)S(C)(=O)=O)nc(-c2ccc(NC(=S)NCCO)cc2)n1
InChIKey: IKTUOUAOGSCKIL-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 493.66, ALogP 1.93, HBA 8, HBD 3, PSA 116.68, QED 0.49
Compound (SMILES): C[C@H]1COCCN1c1cc(C2(S(=O)(=O)C3CC3)CC2)nc(-c2ccc(NC(=S)NCCO)cc2)n1
InChIKey: JWGVUDPAMQEIJU-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant PI3Kalpha (unknown origin) using biotinylated PIP2 as substrate
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 517.68, ALogP 2.21, HBA 8, HBD 3, PSA 116.68, QED 0.45
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(CS(C)(=O)=O)cc(N3CCOCC3)n2)cc1
InChIKey: SQABLTLUVYXNAO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 419.51, ALogP 1.67, HBA 7, HBD 2, PSA 113.52, QED 0.73
Compound (SMILES): CCOc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: ULSVBPAWRBQLMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 3.25, HBA 4, HBD 1, PSA 68.54, QED 0.88
Compound (SMILES): CCCOc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: UMGJKWSIQVVDGX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 3.64, HBA 4, HBD 1, PSA 68.54, QED 0.85
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: NDRADVRRQGHCEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 343.42, ALogP 4.03, HBA 4, HBD 1, PSA 68.54, QED 0.63
Compound (SMILES): CCCCCOc1cccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: JHOXQGXPJJELKF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 357.45, ALogP 4.42, HBA 4, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NCc3ccccc3)c(=O)oc12
InChIKey: MATSLLPQHZOIJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 3.9, HBA 4, HBD 1, PSA 68.54, QED 0.52
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC3CCCC3)c(=O)oc12
InChIKey: UDOGQHXIXUMLJP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 329.4, ALogP 3.64, HBA 4, HBD 1, PSA 68.54, QED 0.65
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NCC3CC3)c(=O)oc12
InChIKey: DJZSETHZJXKNBK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.37, ALogP 3.11, HBA 4, HBD 1, PSA 68.54, QED 0.63
Compound (SMILES): CCCCNC(=O)c1cc2cccc(OCCCC)c2oc1=O
InChIKey: RRQQVSKOGMIVFA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.39, ALogP 3.5, HBA 4, HBD 1, PSA 68.54, QED 0.6
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC(C)(C)C)c(=O)oc12
InChIKey: QIROVCLGEMKLDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 317.39, ALogP 3.5, HBA 4, HBD 1, PSA 68.54, QED 0.68
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC34CC5CC(CC(C5)C3)C4)c(=O)oc12
InChIKey: AYRVGOBUOADVRT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.5, ALogP 4.67, HBA 4, HBD 1, PSA 68.54, QED 0.57
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC(CC)CC)c(=O)oc12
InChIKey: RUQJUWAZFRKOHX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 331.41, ALogP 3.89, HBA 4, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC(C)CCC)c(=O)oc12
InChIKey: YZVKWFAKLRORIU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 331.41, ALogP 3.89, HBA 4, HBD 1, PSA 68.54, QED 0.59
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NC(C)C)c(=O)oc12
InChIKey: VCZQESXCRUNCBJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 303.36, ALogP 3.11, HBA 4, HBD 1, PSA 68.54, QED 0.66
Compound (SMILES): CCCCOc1cccc2cc(C(=O)NN3CCOCC3)c(=O)oc12
InChIKey: OSDICWRKBMVADH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 1.95, HBA 6, HBD 1, PSA 81.01, QED 0.64
Compound (SMILES): CCCCOc1cccc2cc(C(=O)N3CCCCC3)c(=O)oc12
InChIKey: IRBANNOYDGFRST-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.4, ALogP 3.6, HBA 4, HBD 0, PSA 59.75, QED 0.62
Compound (SMILES): CCCOc1cc(Br)cc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: LFOLMZAFPOQKOJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 408.29, ALogP 4.41, HBA 4, HBD 1, PSA 68.54, QED 0.74
Compound (SMILES): CCCCOc1cc(Br)cc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: DINNAAWXEMSKSY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 422.32, ALogP 4.8, HBA 4, HBD 1, PSA 68.54, QED 0.54
Compound (SMILES): CCCCCOc1cc(Br)cc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: RNGSYLUPRZVMDV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 2190 nM (pChEMBL 5.659999847412109)
Descriptors: MW 436.35, ALogP 5.19, HBA 4, HBD 1, PSA 68.54, QED 0.48
Compound (SMILES): CCCCCCOc1cc(Br)cc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: DTRFFFACTSWSNK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 450.37, ALogP 5.58, HBA 4, HBD 1, PSA 68.54, QED 0.42
Compound (SMILES): O=C(NC1CCCCC1)c1cc2cc(Br)cc(OCC3CC3)c2oc1=O
InChIKey: ZGERPQYLMALGRP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 746 nM (pChEMBL 6.130000114440918)
Descriptors: MW 420.3, ALogP 4.41, HBA 4, HBD 1, PSA 68.54, QED 0.73
Compound (SMILES): CCCCOc1cc(Br)cc2cc(C(=O)NC3CC3)c(=O)oc12
InChIKey: CDIRHUZPZXHKIP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.24, ALogP 3.63, HBA 4, HBD 1, PSA 68.54, QED 0.61
Compound (SMILES): CCCCOc1cc(Br)cc2cc(C(=O)NN3CCOCC3)c(=O)oc12
InChIKey: JQTDZQNKKMHKLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 425.28, ALogP 2.71, HBA 6, HBD 1, PSA 81.01, QED 0.57
Compound (SMILES): CCCCOc1cc(Br)cc2cc(C(=O)NC(C)C)c(=O)oc12
InChIKey: IFZSCAHCAOGFLA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 382.25, ALogP 3.87, HBA 4, HBD 1, PSA 68.54, QED 0.61
Compound (SMILES): CCCOc1c(OC)ccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: AJVPUNJYFILEKO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 359.42, ALogP 3.65, HBA 5, HBD 1, PSA 77.77, QED 0.8
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: SYOAAQQVEDDGIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 373.45, ALogP 4.04, HBA 5, HBD 1, PSA 77.77, QED 0.59
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NC3CCCCC3)c(=O)oc12
InChIKey: XENMXZNGXMHMSP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 387.48, ALogP 4.43, HBA 5, HBD 1, PSA 77.77, QED 0.54
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCC3CC3)c(=O)oc12
InChIKey: XZJOVEWPFJEOBL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 1177 nM (pChEMBL 5.929999828338623)
Descriptors: MW 345.4, ALogP 3.12, HBA 5, HBD 1, PSA 77.77, QED 0.59
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NC(C)C)c(=O)oc12
InChIKey: IFRQHOCQLJAGOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 333.38, ALogP 3.12, HBA 5, HBD 1, PSA 77.77, QED 0.62
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NC(C)C(C)C)c(=O)oc12
InChIKey: MEGZXIDGRKAPJZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 361.44, ALogP 3.75, HBA 5, HBD 1, PSA 77.77, QED 0.57
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NC(CC)CC)c(=O)oc12
InChIKey: YYAWWKUYRIMBKL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 361.44, ALogP 3.9, HBA 5, HBD 1, PSA 77.77, QED 0.54
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NC(C)CCC)c(=O)oc12
InChIKey: WJIZZYNTUBCGPU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at CB2 receptor (unknown origin) expressed in CHO cells up to 10 uM incubated for 10 mins prior to CP55940 addition by calcium mobilization assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 361.44, ALogP 3.9, HBA 5, HBD 1, PSA 77.77, QED 0.54
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)oc12
InChIKey: HZWTWWBWQVRNNN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 439.46, ALogP 4.03, HBA 7, HBD 1, PSA 96.23, QED 0.4
Compound (SMILES): CCCCCOc1cc(C(=O)NC2CCc3cc(O)c(O)cc3C2)ccc1OC
InChIKey: PXJVBGXKIQVEFZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 17.99 nM (pChEMBL 7.75)
Descriptors: MW 399.49, ALogP 3.96, HBA 5, HBD 3, PSA 88.02, QED 0.46
Compound (SMILES): NS(=O)(=O)c1nnc(N(Cc2cn(-c3ccccc3)nn2)Cc2cn(-c3ccccc3)nn2)s1
InChIKey: DJQSIMKHOZGDNW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 494.57, ALogP 1.55, HBA 12, HBD 1, PSA 150.6, QED 0.34
Compound (SMILES): NS(=O)(=O)c1nnc(N(Cc2cn(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)Cc2cn(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)s1
InChIKey: YKPUALNGIKKKEG-XCZSIQBNSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 698.65, ALogP -7.97, HBA 24, HBD 9, PSA 349.36, QED 0.08
Compound (SMILES): NS(=O)(=O)c1nnc(N(Cc2cn(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)Cc2cn(-c3ccccc3)nn2)s1
InChIKey: HJCRCJFVMZTUBZ-SFFUCWETSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 596.61, ALogP -3.21, HBA 18, HBD 5, PSA 249.98, QED 0.12
Compound (SMILES): C#CCN(CC#C)c1nnc(S(N)(=O)=O)s1
InChIKey: QBSPGMLLSQTFMK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 5665 nM (pChEMBL 5.25)
Descriptors: MW 256.31, ALogP -0.74, HBA 6, HBD 1, PSA 89.18, QED 0.72
Compound (SMILES): NS(=O)(=O)c1nnc(NCc2cn(-c3ccccc3)nn2)s1
InChIKey: QYHSRIMBIKVIKO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 by CO2 hydration assay
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 337.39, ALogP 0.38, HBA 9, HBD 2, PSA 128.68, QED 0.69
Compound (SMILES): NS(=O)(=O)c1nnc(NCc2cn(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)nn2)s1
InChIKey: PGPVLKISGXIRPM-ZEBDFXRSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by CO2 hydration assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 439.43, ALogP -4.38, HBA 15, HBD 6, PSA 228.06, QED 0.24
Compound (SMILES): CCCCCOc1cc(C(=O)NCCc2ccncc2)ccc1OC
InChIKey: PTYNPSLXADNMBZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 72.95 nM (pChEMBL 7.139999866485596)
Descriptors: MW 342.44, ALogP 3.63, HBA 4, HBD 1, PSA 60.45, QED 0.67
Compound (SMILES): CCCCCOc1ccc(C(=O)NCCc2ccc(O)cc2)cc1OCCCCC
InChIKey: UNICCORFNJWMAE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.4395 nM (pChEMBL 9.359999656677246)
Descriptors: MW 413.56, ALogP 5.5, HBA 4, HBD 2, PSA 67.79, QED 0.4
Compound (SMILES): CCCCCOc1ccc(C(=O)NCCc2ccc(N)cc2)cc1SCCCCC
InChIKey: DABRITKOKIJFLE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 1.901 nM (pChEMBL 8.720000267028809)
Descriptors: MW 428.64, ALogP 6.09, HBA 4, HBD 2, PSA 64.35, QED 0.22
Compound (SMILES): CCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3)c(=O)[nH]c12
InChIKey: HBDXWEHMISMTJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.3296 nM (pChEMBL 9.479999542236328)
Descriptors: MW 394.47, ALogP 3.69, HBA 4, HBD 2, PSA 80.42, QED 0.54
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(O)c(OC)c3)c(=O)[nH]c12
InChIKey: XYVCOUHLXZBTBD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.9705 nM (pChEMBL 9.010000228881836)
Descriptors: MW 454.52, ALogP 3.79, HBA 6, HBD 3, PSA 109.88, QED 0.38
Compound (SMILES): CCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3)c(=O)[nH]c12
InChIKey: MZPRVRJPXGDREY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.08995 nM (pChEMBL 10.050000190734863)
Descriptors: MW 380.44, ALogP 3.3, HBA 4, HBD 2, PSA 80.42, QED 0.63
Compound (SMILES): CCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)[nH]c12
InChIKey: OIWFQOYUQJELRA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.05297 nM (pChEMBL 10.279999732971191)
Descriptors: MW 396.4, ALogP 2.59, HBA 6, HBD 2, PSA 98.88, QED 0.66
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccncc3)c(=O)n(C)c12
InChIKey: MPSUQKFCJHJHTL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.7499 nM (pChEMBL 9.119999885559082)
Descriptors: MW 423.51, ALogP 3.48, HBA 6, HBD 1, PSA 82.45, QED 0.5
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCc3ccc4c(c3)OCO4)c(=O)n(C)c12
InChIKey: MMLIICXIFXSGQA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.2198 nM (pChEMBL 9.65999984741211)
Descriptors: MW 452.51, ALogP 3.77, HBA 7, HBD 1, PSA 88.02, QED 0.5
Compound (SMILES): CCCCCSc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1OC
InChIKey: XGDIPXRAOXQZIJ-UKTHLTGXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 1.099 nM (pChEMBL 8.960000038146973)
Descriptors: MW 399.56, ALogP 5.06, HBA 4, HBD 2, PSA 58.56, QED 0.32
Compound (SMILES): CCCCCOc1cc(/C=C/C(=O)NCCc2ccncc2)ccc1OC
InChIKey: CVRCPDLJKDXEFA-VQHVLOKHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 43.95 nM (pChEMBL 7.360000133514404)
Descriptors: MW 368.48, ALogP 4.03, HBA 4, HBD 1, PSA 60.45, QED 0.48
Compound (SMILES): CCCCCOc1c(OC)ccc2c(=O)n(CCc3ccc(O)cc3)ccc12
InChIKey: ALRVUQFYNWIIOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 3.698 nM (pChEMBL 8.430000305175781)
Descriptors: MW 381.47, ALogP 4.53, HBA 5, HBD 1, PSA 60.69, QED 0.55
Compound (SMILES): CCCCCOc1c(OC)ccc2c(=O)n(CCc3ccncc3)ccc12
InChIKey: XAWAIINHXMKDDR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 8.395 nM (pChEMBL 8.079999923706055)
Descriptors: MW 366.46, ALogP 4.22, HBA 5, HBD 0, PSA 53.35, QED 0.53
Compound (SMILES): CCCCCOc1c(OC)ccc2c1C(=O)N(CCc1ccc(O)cc1)C2=O
InChIKey: GDZPOSXPBHZEDX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 7.295 nM (pChEMBL 8.140000343322754)
Descriptors: MW 383.44, ALogP 3.81, HBA 5, HBD 1, PSA 76.07, QED 0.53
Compound (SMILES): CCCCCOc1c(OC)ccc2c1CCN(CCc1ccc(O)cc1)C2=O
InChIKey: HXCHKKDMCJKNLG-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 1.799 nM (pChEMBL 8.739999771118164)
Descriptors: MW 383.49, ALogP 4.21, HBA 4, HBD 1, PSA 59, QED 0.66
Compound (SMILES): CCCCCNc1c(OC)ccc2c1CN(CCc1ccc(O)cc1)C2=O
InChIKey: FMUMUYFMLZGXJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.0879 nM (pChEMBL 10.0600004196167)
Descriptors: MW 368.48, ALogP 4.2, HBA 4, HBD 2, PSA 61.8, QED 0.65
Compound (SMILES): CCCCCOc1ccc2c(c1OCCCCC)CN(CCc1ccc(N)cc1)C2=O
InChIKey: DUDPPAWJGXIQNA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.1099 nM (pChEMBL 9.960000038146973)
Descriptors: MW 424.59, ALogP 5.61, HBA 4, HBD 1, PSA 64.79, QED 0.34
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccccc3F)c(=O)[nH]c12
InChIKey: APBXTKPCKQBWBT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.1799 nM (pChEMBL 9.739999771118164)
Descriptors: MW 426.49, ALogP 4.22, HBA 4, HBD 2, PSA 80.42, QED 0.48
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)n(C)c12
InChIKey: YTEFZXWUHRMWQJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.02099 nM (pChEMBL 10.680000305175781)
Descriptors: MW 440.52, ALogP 4.23, HBA 5, HBD 1, PSA 69.56, QED 0.48
Compound (SMILES): CCCCCOc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)ccc1OC
InChIKey: IPEZJCCFZYRHKI-UKTHLTGXSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 4.797 nM (pChEMBL 8.319999694824219)
Descriptors: MW 383.49, ALogP 4.34, HBA 4, HBD 2, PSA 67.79, QED 0.45
Compound (SMILES): CCCCCOc1c(OC)ccc2c1CN(CCc1ccc(O)cc1)C2=O
InChIKey: WTCIBQYPEGRYCO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 10.99 nM (pChEMBL 7.960000038146973)
Descriptors: MW 369.46, ALogP 4.17, HBA 4, HBD 1, PSA 59, QED 0.67
Compound (SMILES): N#Cc1ccc(N2[C@H]3CC[C@H]2CC(O)C3)cc1C(F)(F)F
InChIKey: XPAYVLJCUPWXJU-QWRGUYRKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition
Measurement: IC50 = 39.8 nM (pChEMBL 7.400000095367432)
Descriptors: MW 296.29, ALogP 3.07, HBA 3, HBD 1, PSA 47.26, QED 0.87
Compound (SMILES): CC1(O)C[C@@H]2CC[C@@H](C1)N2c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: YUQNMRLJWKHDHY-STQMWFEESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition
Measurement: IC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 310.32, ALogP 3.46, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): N#Cc1ccc(N2C3CCC2CC(=O)C3)cc1C(F)(F)F
InChIKey: XNEZFNKTYYYIRH-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 294.28, ALogP 3.28, HBA 3, HBD 0, PSA 44.1, QED 0.8
Compound (SMILES): N#Cc1ccc(N2[C@H]3CC[C@H]2CC(NCc2ccccc2)C3)cc1C(F)(F)F
InChIKey: YCHHAJNXUVOIHV-OALUTQOASA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 385.43, ALogP 4.87, HBA 3, HBD 1, PSA 39.06, QED 0.82
Compound (SMILES): CS(=O)(=O)NC1C[C@@H]2CC[C@@H](C1)N2c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: QBTNXKMNCCEDGT-STQMWFEESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.4, ALogP 2.63, HBA 4, HBD 1, PSA 73.2, QED 0.88
Compound (SMILES): CCS(=O)(=O)NC1C[C@@H]2CC[C@@H](C1)N2c1ccc(C#N)c(C(F)(F)F)c1
InChIKey: VUSBBKCOXGTGTA-KBPBESRZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]R1881 from pSG5-tagged human androgen receptor expressed in COS1 cells assessed as relative binding inhibition
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 387.43, ALogP 3.02, HBA 4, HBD 1, PSA 73.2, QED 0.86
Compound (SMILES): Cc1c(N2C3CCC2CC(C)(O)C3)ccc(C#N)c1Cl
InChIKey: OUEODVPKPRQETQ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity against pSG5-tagged human androgen receptor expressed in COS1 cells assessed as reduction in receptor-mediated transcriptional activity by AR-regulated rat probasin promoter fragment driven firefly luciferase reporter assay
Measurement: IC50 = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 290.79, ALogP 3.4, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: GYSSCMBLUIEVHL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 283.8 nM (pChEMBL 6.550000190734863)
Descriptors: MW 473.62, ALogP 5.06, HBA 5, HBD 3, PSA 83.48, QED 0.45
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: AGELYORQPXWSGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 535 nM (pChEMBL 6.269999980926514)
Descriptors: MW 501.67, ALogP 5.84, HBA 5, HBD 3, PSA 83.48, QED 0.35
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: IDTWGEUFPVJYSJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 215.3 nM (pChEMBL 6.670000076293945)
Descriptors: MW 515.7, ALogP 6.23, HBA 5, HBD 3, PSA 83.48, QED 0.31
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: ATFSKIZVJOMGAR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 529.73, ALogP 6.62, HBA 5, HBD 3, PSA 83.48, QED 0.27
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: GYANWDNIKGBQDN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 143.7 nM (pChEMBL 6.840000152587891)
Descriptors: MW 543.75, ALogP 7.01, HBA 5, HBD 3, PSA 83.48, QED 0.24
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: HELQVBTZKVKAPS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 226.5 nM (pChEMBL 6.639999866485596)
Descriptors: MW 557.78, ALogP 7.4, HBA 5, HBD 3, PSA 83.48, QED 0.21
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CCC(C)(C(=O)NCCCCCCCCCCNc1c3c(nc4ccccc14)CCCC3)O2
InChIKey: HEGWZHATVPIKRD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using S-butyrylthiocholine iodide as substrate preincubated for 6 mins before substrate addition by Ellman's method
Measurement: IC50 = 262.8 nM (pChEMBL 6.579999923706055)
Descriptors: MW 585.83, ALogP 8.18, HBA 5, HBD 3, PSA 83.48, QED 0.18
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NC(=O)c1ccccc1)n2CCCc1ccccc1
InChIKey: WPXMEOBILYVKBC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition G9a (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.45, ALogP 4.62, HBA 4, HBD 2, PSA 84.22, QED 0.47
Compound (SMILES): Cc1cc(C)c(CNC(=O)c2cc(-c3ccc4c(c3)OCCO4)nc3c2cnn3C(C)C)c(=O)[nH]1
InChIKey: PHHBPZAKJMTXPV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of methyltransferase activity of human EZH2 using chicken oligonucleotide as substrate by pull down assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 473.53, ALogP 3.69, HBA 7, HBD 2, PSA 111.13, QED 0.46
Compound (SMILES): CCC(CC)n1ccc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(C#N)cc21
InChIKey: PFHDWRIVDDIFRP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of N-terminal FLAG tagged human EZH2 Y641F mutant expressed in baculovirus infected Sf9 cells using H3K27 as substrate after 120 mins by mass spectrophotometric analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 390.49, ALogP 4.11, HBA 4, HBD 2, PSA 90.68, QED 0.66
Compound (SMILES): CCCc1cc(C)[nH]c(=O)c1CNC(=O)c1cc(-c2ccc(N3CCN(C(C)C)CC3)nc2)cc2c1cnn2C(C)C
InChIKey: DPJNKUOXBZSZAI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 in PRC2 complex (unknown origin) using biotinylated peptide as substrate in presence of S-adenosylmethionine
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 569.75, ALogP 5.09, HBA 7, HBD 2, PSA 99.15, QED 0.29
Compound (SMILES): CCN(c1cc(-c2ccc(CN3CCOCC3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: NSQSAUGJQHDYNO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641N mutant (unknown origin) using biotinylated nucleosome, H3K27me3 activator and [3H]-SAM incubated for 60 mins by top-count based method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 572.75, ALogP 4.73, HBA 6, HBD 2, PSA 86.9, QED 0.39
Compound (SMILES): O=C([C@@H](Cc1cccc(C(F)(F)F)c1)NS(=O)(=O)c1cc(F)c2c(c1)CCNC2)N1CCCC1
InChIKey: JCKGSPAAPQRPBW-OAQYLSRUSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of full length human SETD7 (1 to 366 residues) expressed in Escherichia coli BL21 (DE3) V2R-pRARE assessed as apparent inhibition constant using biotinylated H3 (1-25) peptide as substrate incubated for 1 hrs in presence of 3H-SAM by morrison equation
Measurement: Ki = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 499.53, ALogP 3, HBA 4, HBD 2, PSA 78.51, QED 0.6
Compound (SMILES): Cc1cn(CCN2CCN(c3ccccc3-c3cc(C#N)cc(C(=O)NCCCN4CCCC4)c3)CC2)c2ccccc12
InChIKey: PNYRDVBFYVDJJI-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 574.77, ALogP 5.53, HBA 6, HBD 1, PSA 67.54, QED 0.25
Compound (SMILES): CCCN[C@@H](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: ZDIZXAAADLAUDS-GTAFEMJLSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of human CARM1 (19 to 608) using histamine H3 (1 to 40) as substrate assessed as transfer of [3H]-Me of [3H-Me]-SAM to peptide substrate after 7 hrs by scintillation counting analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 423.47, ALogP -1.02, HBA 11, HBD 6, PSA 194.66, QED 0.27
Compound (SMILES): Cc1ccc(/N=C2\CC(=O)c3sc(C)nc3C2=O)cc1
InChIKey: CANBMWXJDLUDFF-GZTJUZNOSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Inhibition of N-terminal His6-tagged human SETD8 (191 to 352) assessed as incorporation of [3H]-methyl group from [3H-Me]-SAM to biotinylated H4K20 peptide substrate preincubated for 10 mins followed by substrate addition by liquid scintillation counting analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 284.34, ALogP 3.3, HBA 5, HBD 0, PSA 59.39, QED 0.81
Compound (SMILES): CC(C)N(C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@H]1C[C@@H](CCc2nc3cc(C(C)(C)C)ccc3[nH]2)C1
InChIKey: LXFOLMYKSYSZQS-LURJZOHASA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-79 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TEK3
Assay: Inhibition of recombinant human N-terminal GST-tagged DOT1L (2 to 416 residues) expressed in Escherichia coli assessed as reduction in histone H3 lysine-N-methyltransferase activity using nucleosomes after 3 hrs in presence of SAM by AlphLisa assay
Measurement: IC50 = 7.81 nM (pChEMBL 8.109999656677246)
Descriptors: MW 562.72, ALogP 3.32, HBA 10, HBD 4, PSA 151.23, QED 0.25
Compound (SMILES): COc1ccc(/N=N/c2c(S(=O)(=O)[O-])cc3cc(Nc4nc(Cl)nc(Cl)n4)ccc3c2O)cc1.[Na+]
InChIKey: BZBNRRHPBNTVMD-RXQWRGDBSA-M
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of recombinant human GST-tagged PRMT1 using GST-Npl3 as substrate
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 521.34, ALogP 5.45, HBA 10, HBD 3, PSA 159.25, QED 0.22
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(NCCCCCCCCCCCCN2C(=O)c3ccccc3C2=O)cc1
InChIKey: PWZDNWLBUVGUCZ-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 548.77, ALogP 6.37, HBA 5, HBD 2, PSA 81.75, QED 0.15
Compound (SMILES): CC(=O)NCCc1ccc(O)c(-c2cc3c(c(O)c2O)C(=O)c2cc(O)c(C(=O)O)c(C(=O)O)c2C3=O)c1
InChIKey: OLEDPXIGUWUDBM-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 521.43, ALogP 2.03, HBA 9, HBD 7, PSA 218.76, QED 0.18
Compound (SMILES): O=[N+]([O-])c1cc(S(=O)(=O)Nc2ccc(O)c3ccccc23)ccc1Cl
InChIKey: JDYDEJYIVZNWQU-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of His6-tagged human recombinant DNMT1 expressed in insect Sf9 cells assessed as reduction in DNA methyltransferase activity using 5'-biotinylated 45-bp unmethylated or hemimethylated oligonucleotide substrates and [3H]-AdoMet by liquid scintillation counting method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 378.79, ALogP 3.91, HBA 5, HBD 2, PSA 109.54, QED 0.41
Compound (SMILES): Cc1c(O)cc2c(c1C)O[C@](C)(CCCC(C)C)CC2
InChIKey: SCNSHILDSGKNOX-GOSISDBHSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60346
Assay: Binding affinity to GST-tagged PH domain of PHLPP1 (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 276.42, ALogP 4.92, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): Cc1c(S(N)(=O)=O)cc2c(c1C)OC(C)(CCCC(C)C)CC2
InChIKey: BWIXYHYMTKUOAF-UHFFFAOYSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60346
Assay: Binding affinity to GST-tagged PH domain of PHLPP1 (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 339.5, ALogP 3.86, HBA 3, HBD 1, PSA 69.39, QED 0.89
Compound (SMILES): CC(C)CCCC1(C)CCc2cc(S(N)(=O)=O)cc(Br)c2O1
InChIKey: YACZRABAKIZYHW-UHFFFAOYSA-N
Target: PH domain leucine-rich repeat-containing protein phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60346
Assay: Binding affinity to GST-tagged PH domain of PHLPP1 (unknown origin) by surface Plasmon resonance spectroscopy
Measurement: Kd = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 390.34, ALogP 4.01, HBA 3, HBD 1, PSA 69.39, QED 0.83
Compound (SMILES): Brc1ccc2cc[nH]c2c1
InChIKey: MAWGHOPSCKCTPA-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 40100 nM (pChEMBL 4.400000095367432)
Descriptors: MW 196.05, ALogP 2.93, HBA 0, HBD 1, PSA 15.79, QED 0.67
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C(F)F)C[C@H]2CS1
InChIKey: JPLGMHYUAWBTII-OXSLBIJZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 83100 nM (pChEMBL 4.079999923706055)
Descriptors: MW 334.34, ALogP 2.89, HBA 4, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](CF)C[C@H]2CS1
InChIKey: HUZWRILIHNBINL-HNXYLICVSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 81000 nM (pChEMBL 4.0920000076293945)
Descriptors: MW 316.35, ALogP 2.6, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): COC[C@H]1CSC(N)=N[C@]1(C)c1ccc(F)cc1F
InChIKey: WRFZKUFJPBAFHG-SDBXPKJASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.35, ALogP 2.5, HBA 4, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): COC[C@@H]1CSC(N)=N[C@]1(C)c1ccc(F)cc1F
InChIKey: WRFZKUFJPBAFHG-OQPBUACISA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.35, ALogP 2.5, HBA 4, HBD 1, PSA 47.61, QED 0.93
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)COC[C@H]2CS1
InChIKey: PKKALIJXXMXWQH-MADCSZMMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using biotin-GLTNIKTEEISEISYEVEFR-C[Oregon Green]KK-OH as substrate after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 270.3, ALogP 1.87, HBA 4, HBD 1, PSA 47.61, QED 0.85
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)COCC[C@H]2CS1
InChIKey: CUNQNADGWRXYCV-SDBXPKJASA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 284.33, ALogP 2.26, HBA 4, HBD 1, PSA 47.61, QED 0.86
Compound (SMILES): C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: OLZWOORXDWFBII-FZNYLWTLSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 298.36, ALogP 2.65, HBA 4, HBD 1, PSA 47.61, QED 0.87
Compound (SMILES): COC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: AVYXEHSYNNACNZ-ISOBSLSZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) by fluorescence polarization assay
Measurement: IC50 > 91400 nM (pChEMBL 4.039000034332275)
Descriptors: MW 328.38, ALogP 2.27, HBA 5, HBD 1, PSA 56.84, QED 0.92
Compound (SMILES): CC[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: LLMQRTLFGJQYQQ-ZSGNIPIJSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 312.39, ALogP 3.04, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): NC1=N[C@@]2(c3ccc(F)cc3F)CO[C@@H](C3CC3)C[C@H]2CS1
InChIKey: RHJJDGACVHKXNA-JJMVLAAESA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 324.4, ALogP 3.04, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CC(C)C[C@H]1C[C@H]2CSC(N)=N[C@@]2(c2ccc(F)cc2F)CO1
InChIKey: KSUADMBOPPDFIC-BNLOLNQZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of CatD (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 25100 nM (pChEMBL 4.599999904632568)
Descriptors: MW 340.44, ALogP 3.67, HBA 4, HBD 1, PSA 47.61, QED 0.91
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn2nn1)C(C)C
InChIKey: NYEKMUKTEVUDDH-PDKMNWOWSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 729.84, ALogP 0.59, HBA 10, HBD 6, PSA 216.75, QED 0.19
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn2nn1)C(C)C
InChIKey: KYRYMPQYDXQCLJ-JCHFQAAWSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 688.79, ALogP 0.6, HBA 10, HBD 5, PSA 196.88, QED 0.22
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)CCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)NC(=O)CCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: LKZUGDULMRPQJR-PZOHCTHGSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1459.68
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: VLPFNQKFYWKXGS-JCDMWVPISA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1377.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H]2C[C@H]1C(=O)N[C@@H](Cc1cccc3ccccc13)C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)OCc1cn(nn1)[C@H]1C[C@@H](C(=O)N[C@@H](Cc3cccc4ccccc34)C(=O)N[C@H](C(=O)O)Cc3ccc(cc3)OCc3cn2nn3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)C)C1)C(C)C
InChIKey: BUUIRUGUZNCDSQ-KCUAZDICSA-N
Target: Baculoviral IAP repeat-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13489
Assay: Inhibition of cIAP1 BIR3 (154 to 352 residues) (unknown origin) by fluoresceinated dimeric SMAC peptide based fluorescence polarization assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 1477.69