lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S
InChIKey: XZKKVJIAMXSHEG-CGBWALKFSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 732.18, ALogP 7.25, HBA 8, HBD 1, PSA 126.69, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccccc1)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S
InChIKey: VGUQQJLVVIMEFQ-QWJUGSESSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 697.74, ALogP 6.6, HBA 8, HBD 1, PSA 126.69, QED 0.09
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
InChIKey: OKEWNQWWLSQVRE-BMIAQULGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 788.08, ALogP 6.9, HBA 10, HBD 1, PSA 169.83, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: BNOSUTSIOHZGIA-BMIAQULGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 777.53, ALogP 7.65, HBA 8, HBD 1, PSA 126.69, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: XZEBFHCFALOIHZ-ZNBSHBAVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 743.08, ALogP 7, HBA 8, HBD 1, PSA 126.69, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
InChIKey: GJNNQNGEIJNCML-ZNBSHBAVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 753.63, ALogP 6.25, HBA 10, HBD 1, PSA 169.83, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S
InChIKey: IOXGWTDCAWCTNH-BMIAQULGSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 811.08, ALogP 8.01, HBA 8, HBD 1, PSA 126.69, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1ccc(Br)cc1)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S
InChIKey: QTXBPYQQJZVKQZ-ZNBSHBAVSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 776.63, ALogP 7.36, HBA 8, HBD 1, PSA 126.69, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: ANOQJYMBYVQNCB-RZYZGUSSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 5600 nM (pChEMBL 5.25)
Descriptors: MW 737.67, ALogP 7.37, HBA 8, HBD 2, PSA 142.48, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
InChIKey: DRLAKLBLFLVOAY-RZYZGUSSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 748.22, ALogP 6.62, HBA 10, HBD 2, PSA 185.62, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc(Cl)cc3)cc2)SC1=S
InChIKey: MLYRKALYFLZCFQ-NPDBGYQDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 703.22, ALogP 6.71, HBA 8, HBD 2, PSA 142.48, QED 0.07
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)SC1=S
InChIKey: FTQQMZTZACZYNK-NPDBGYQDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 736.78, ALogP 7.08, HBA 8, HBD 2, PSA 142.48, QED 0.07
Compound (SMILES): Cc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](Cc4c[nH]c5ccccc45)C(=O)NS(=O)(=O)c4ccc([N+](=O)[O-])cc4)C3=O)cc2)cc1
InChIKey: FHAPCOWJLYRGAU-CJIBNMNCSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 682.81, ALogP 6.37, HBA 8, HBD 2, PSA 142.48, QED 0.08
Compound (SMILES): O=C(NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)[C@H](Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)SC1=S
InChIKey: YOCJSFHRFHXGMO-NPDBGYQDSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using 5-FAM-Bid-BH3 as substrate preincubated for 30 mins before substrate addition measured after 20 mins by fluorescence polarization technique
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 713.78, ALogP 5.97, HBA 10, HBD 2, PSA 185.62, QED 0.08
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)[C@H](Cc2ccccc2)N2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1
InChIKey: MBJDUEXPIYPSAL-FQDLFVGUSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Competitive binding affinity to Mcl-1 (unknown origin) preincubated for 30 mins followed by 5-FAM-Bid-BH3 peptide addition measured after 20 mins by fluorescence polarization assay
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 598.77, ALogP 5.98, HBA 6, HBD 1, PSA 83.55, QED 0.2
Compound (SMILES): Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: YKFGOBADMHOIFW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as increase in fluorescence
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.44, ALogP 5.35, HBA 6, HBD 1, PSA 26.02, QED 0.51
Compound (SMILES): O=C(CN1CCCC1)Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: AHQJFHONHNOTEL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as increase in fluorescence
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 430.59, ALogP 5.8, HBA 7, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): O=C(CN1CCCCC1)Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: OZBJNFROXRJZBR-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as increase in fluorescence
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.62, ALogP 6.19, HBA 7, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): O=C(CN1CCOCC1)Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: YXACVVCGRIEUIA-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as increase in fluorescence
Measurement: IC50 = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 446.59, ALogP 5.03, HBA 8, HBD 1, PSA 41.57, QED 0.65
Compound (SMILES): CCCCN(CCCC)CC(=O)Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: FHDOLELLWJXMCN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as increase in fluorescence
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 488.71, ALogP 7.6, HBA 7, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): O=C(CCN1CCCC1)Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: GEKQEWBNRLOFPX-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as increase in fluorescence
Measurement: IC50 = 6030 nM (pChEMBL 5.21999979019165)
Descriptors: MW 444.62, ALogP 6.19, HBA 7, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): O=C(CCN1CCCCC1)Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: KZNUWWXFXUZTCP-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as increase in fluorescence
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 458.64, ALogP 6.58, HBA 7, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): O=C(CCN1CCOCC1)Nc1cc(C(F)(F)F)cc2c1SSSSS2
InChIKey: RNONDEOPOGENJZ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as increase in fluorescence
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 460.62, ALogP 5.42, HBA 8, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): O=C(CN1CCCC1)Nc1ccccc1
InChIKey: CIOIRYLEIVBXJB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as increase in fluorescence
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.72, HBA 2, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): Fc1cnc2[nH]cc(-c3ncc(F)c(N[C@H]4C5CCC(CC5)[C@@H]4c4nnn[nH]4)n3)c2c1
InChIKey: GUZDKGKFDUYPQP-SBBZOCNPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 423.43, ALogP 3.2, HBA 7, HBD 3, PSA 120.95, QED 0.46
Compound (SMILES): O=P(O)(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UXVRWSBRRRIFQG-SBBZOCNPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 435.37, ALogP 3.44, HBA 5, HBD 4, PSA 124.02, QED 0.46
Compound (SMILES): O=P(O)(O)CC[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: YQXSREGMIKNZEU-TZQPCPOVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 463.43, ALogP 4.08, HBA 5, HBD 4, PSA 124.02, QED 0.41
Compound (SMILES): O=c1[nH]c(=O)n(C[C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: DMGXNXJIKAWOHP-JJIXEQETSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 469.45, ALogP 2.66, HBA 8, HBD 3, PSA 134.49, QED 0.41
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)no1
InChIKey: DFYXXJJSVFEUQI-DJZCKWSOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): CC(=O)NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: ACXVCLUGFVYVMQ-DFYNNNJYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 476.51, ALogP 2.73, HBA 7, HBD 3, PSA 129.73, QED 0.52
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)on1
InChIKey: JYDWJFDOWRSYSW-DJZCKWSOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 438.44, ALogP 4.38, HBA 7, HBD 3, PSA 112.75, QED 0.43
Compound (SMILES): O=c1nc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]o1
InChIKey: YQHXFSMWBWXLGR-SBBZOCNPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 439.43, ALogP 3.36, HBA 7, HBD 3, PSA 125.38, QED 0.45
Compound (SMILES): NS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: BZIKSZZVJAQWMC-SBBZOCNPSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 434.47, ALogP 2.56, HBA 6, HBD 3, PSA 126.65, QED 0.58
Compound (SMILES): OCC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: VAPOMSIOLKMAIW-DBPFDUESSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 415.44, ALogP 2.87, HBA 6, HBD 4, PSA 106.95, QED 0.51
Compound (SMILES): Oc1cc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)[nH]n1
InChIKey: NHGXNIGDTNEHGJ-DJZCKWSOSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.11, HBA 6, HBD 4, PSA 115.4, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: FQAOJJZIGINGIO-VOGSPBGVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 412.44, ALogP 3.26, HBA 5, HBD 3, PSA 95.59, QED 0.61
Compound (SMILES): CC(O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: UVHNIMCYDWMRAE-LOTSEXGMSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 399.45, ALogP 3.9, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): Cc1noc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)n1
InChIKey: IYFIEJRWVMLGOG-DFYNNNJYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): Cc1nnc([C@H]2C3CCC(CC3)[C@@H]2Nc2nc(-c3c[nH]c4ncc(F)cc34)ncc2F)o1
InChIKey: WIMOLDAKNKMBFB-DFYNNNJYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 437.45, ALogP 4.37, HBA 7, HBD 2, PSA 105.41, QED 0.49
Compound (SMILES): CS(=O)(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1nc(-c2c[nH]c3ncc(F)cc23)ncc1F
InChIKey: PMGPBZHUTBKGCZ-VOGSPBGVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin)
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 433.48, ALogP 3.31, HBA 6, HBD 2, PSA 100.63, QED 0.65
Compound (SMILES): COc1ccc(C(=O)Nc2cccc(-c3nc4ccccc4[nH]3)c2)cc1
InChIKey: JPVZXDNGPVCEIB-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of S-COMT (unknown origin)
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 343.39, ALogP 4.49, HBA 3, HBD 2, PSA 67.01, QED 0.57
Compound (SMILES): O=C(Nc1cccc(-c2nc3ccccc3[nH]2)c1)c1cc(Cl)cc(Cl)c1
InChIKey: PKBWWXRLDYORIO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks electrophysiology
Measurement: IC50 > 14790 nM (pChEMBL 4.829999923706055)
Descriptors: MW 382.25, ALogP 5.79, HBA 2, HBD 2, PSA 57.78, QED 0.47
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: QINCGEHGODCBKZ-CPIVAVRXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 assessed as effect on H2O2 production incubated for 30 mins using methylated peptide substrate, Amplex red reagent and peroxidase by fluorimetry
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 2370.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN1CC=CC1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: FEZFGMCUZVOLAU-DZIDTWKBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 assessed as effect on H2O2 production incubated for 30 mins using methylated peptide substrate, Amplex red reagent and peroxidase by fluorimetry
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 2306.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN1CC=CCC1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: WFJKFXKVDBBRRM-SDODRVGOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 assessed as effect on H2O2 production incubated for 30 mins using methylated peptide substrate, Amplex red reagent and peroxidase by fluorimetry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 2320.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: YSUBHVWOMXDGQI-CPIVAVRXSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 assessed as effect on H2O2 production incubated for 30 mins using methylated peptide substrate, Amplex red reagent and peroxidase by fluorimetry
Measurement: IC50 = 283 nM (pChEMBL 6.550000190734863)
Descriptors: MW 2370.8
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN1CC=CC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: DXKPZNAIXHJDMS-DZIDTWKBSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 assessed as effect on H2O2 production incubated for 30 mins using methylated peptide substrate, Amplex red reagent and peroxidase by fluorimetry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 2306.71
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN1CC=CCC1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)O
InChIKey: PEBZIKCSRGTWSC-SDODRVGOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 assessed as effect on H2O2 production incubated for 30 mins using methylated peptide substrate, Amplex red reagent and peroxidase by fluorimetry
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 2320.74
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)[C@H](C)O
InChIKey: LQWMEYPHYZKKLH-DOVAHVRNSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 assessed as effect on H2O2 production incubated for 30 mins using methylated peptide substrate, Amplex red reagent and peroxidase by fluorimetry
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1930.25
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)O)[C@H](C)O
InChIKey: NMSAXYZDTJCYSZ-ZRDIPKLOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 assessed as effect on H2O2 production incubated for 30 mins using methylated peptide substrate, Amplex red reagent and peroxidase by fluorimetry
Measurement: IC50 = 356 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1477.69
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCNC1CC1c1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: DDQNHMLYRSXZIP-RNEJODLJSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 assessed as effect on H2O2 production incubated for 30 mins using methylated peptide substrate, Amplex red reagent and peroxidase by fluorimetry
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 1175.4
Compound (SMILES): C[C@H](O)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)N)C(=O)N[C@@H](CCCCNC1CC1c1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: BOUXWAISSFFUNV-NSQOHAPDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 assessed as effect on H2O2 production incubated for 30 mins using methylated peptide substrate, Amplex red reagent and peroxidase by fluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 718.86, ALogP -2.42, HBA 10, HBD 12, PSA 316.97, QED 0.03
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1ccncc1
InChIKey: RZLCSJZALMLKCU-OUKQBFOZSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 203.21, ALogP 1.38, HBA 6, HBD 3, PSA 118.33, QED 0.64
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cc[n+]([O-])cc1
InChIKey: ZUYBNBWNFRTAHF-VAWYXSNFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 219.21, ALogP 0.62, HBA 6, HBD 3, PSA 132.38, QED 0.39
Compound (SMILES): Nc1n[nH]c(N)c1/N=N/c1cccc[n+]1[O-]
InChIKey: FYUJZFIJRVUPND-VAWYXSNFSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 219.21, ALogP 0.62, HBA 6, HBD 3, PSA 132.38, QED 0.39
Compound (SMILES): Cn1nc(N)c(/N=N/c2ccc(O)cc2)c1N
InChIKey: SIRSCBHJSFPOKE-BUHFOSPRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 232.25, ALogP 1.71, HBA 7, HBD 3, PSA 114.81, QED 0.68
Compound (SMILES): Cn1nc(N)c(/N=N/c2ccncc2)c1N
InChIKey: HUHDSOITAVSODF-BUHFOSPRSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 217.24, ALogP 1.39, HBA 7, HBD 2, PSA 107.47, QED 0.74
Compound (SMILES): Nc1nn(C(=O)c2ccc([N+](=O)[O-])cc2)c(N)c1/N=N/c1ccc(O)cc1
InChIKey: XSLZHEJOBVAFMC-FMQUCBEESA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 367.33, ALogP 2.77, HBA 10, HBD 3, PSA 175.02, QED 0.36
Compound (SMILES): Nc1nn(C(=O)c2cccs2)c(N)c1/N=N/c1ccc(O)cc1
InChIKey: DWRWKUVQAONNLC-ISLYRVAYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 328.36, ALogP 2.92, HBA 9, HBD 3, PSA 131.88, QED 0.64
Compound (SMILES): CC(=O)n1nc(N)c(/N=N/c2ccc(O)cc2)c1N
InChIKey: DXWSRZOPVXJJSE-CCEZHUSRSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 260.26, ALogP 1.83, HBA 8, HBD 3, PSA 131.88, QED 0.71
Compound (SMILES): CCOC(=O)n1nc(N)c(/N=N/c2ccc(O)cc2)c1N
InChIKey: DSRDBEILHZPCPS-FOCLMDBBSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of CDK2/cyclin E (unknown origin) expressed in baculovirus infected Sf9 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 290.28, ALogP 2.17, HBA 9, HBD 3, PSA 141.11, QED 0.74
Compound (SMILES): Cc1c(O)cccc1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N(C)C
InChIKey: NCHDLLLVKFZYFJ-NYDCQLBNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 654.83, ALogP 2.52, HBA 8, HBD 4, PSA 150.72, QED 0.18
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(CO)cc2)CC(=O)N2CCOCC2)cc1
InChIKey: LJYVMUQCQHBCFS-HEVIKAOCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 696.87, ALogP 2.29, HBA 9, HBD 3, PSA 148.95, QED 0.19
Compound (SMILES): COc1ccc(N(CC(=O)N[C@@H](Cc2ccccc2)[C@@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(CO)cc2)CC(=O)N(C)C)cc1
InChIKey: CTBLZLLGYKVBBJ-ACHIHNKUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 5340 nM (pChEMBL 5.269999980926514)
Descriptors: MW 654.83, ALogP 2.52, HBA 8, HBD 3, PSA 139.72, QED 0.2
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N1CCOCC1
InChIKey: YOTVFNWGUZMWKO-HEVIKAOCSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 8940 nM (pChEMBL 5.050000190734863)
Descriptors: MW 694.9, ALogP 2.9, HBA 8, HBD 3, PSA 139.72, QED 0.21
Compound (SMILES): Cc1cccc(C)c1N(CC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)S(=O)(=O)c1ccc(CO)cc1)CC(=O)N(C)C
InChIKey: WUNUIBAWTCRSLZ-ACHIHNKUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli incubated for 20 to 30 mins at room temperature using (Arg-Glu(EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg) substrate by FRET method
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 652.86, ALogP 3.13, HBA 7, HBD 3, PSA 130.49, QED 0.22
Compound (SMILES): Cn1c(=O)n(Cc2cc(C(=O)O)cc(C(=O)O)c2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1Cl
InChIKey: LYGZRPGMJDCAOI-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) pre-incubated for 1 hr before Gly-Pro-pNA substrate addition and measured 2 hrs post substrate addition
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 567, ALogP 1.97, HBA 10, HBD 3, PSA 165.68, QED 0.3
Compound (SMILES): Cn1c(=O)n(Cc2cccc(C(=O)O)c2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1Cl
InChIKey: NRZCKUKVRVICLA-LJQANCHMSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) pre-incubated for 1 hr before Gly-Pro-pNA substrate addition and measured 2 hrs post substrate addition
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 522.99, ALogP 2.27, HBA 9, HBD 2, PSA 128.38, QED 0.4
Compound (SMILES): Cn1c(=O)n(Cc2ccc(F)c(C(=O)O)c2)c(=O)c2c1nc(N1CCC[C@@H](N)C1)n2Cc1ccccc1Cl
InChIKey: WCOMCMLYENJWKF-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) pre-incubated for 1 hr before Gly-Pro-pNA substrate addition and measured 2 hrs post substrate addition
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 540.98, ALogP 2.41, HBA 9, HBD 2, PSA 128.38, QED 0.38
Compound (SMILES): COc1ccc(Cn2c(=O)c3c(nc(N4CCC[C@@H](N)C4)n3Cc3ccccc3Cl)n(C)c2=O)cc1C(=O)O
InChIKey: DWLPGHLCYAOXPW-GOSISDBHSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 (unknown origin) pre-incubated for 1 hr before Gly-Pro-pNA substrate addition and measured 2 hrs post substrate addition
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 553.02, ALogP 2.28, HBA 10, HBD 2, PSA 137.61, QED 0.36
Compound (SMILES): CC(CCO)N(C)C(=O)CCCN1c2ccccc2N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O
InChIKey: SULHDXFOLGGHOR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORC-SRC2 fusion construct (unknown origin) by TAMRA-labeled active site probe based fluorescence polarization competition binding assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 597.58, ALogP 4.08, HBA 5, HBD 2, PSA 101.39, QED 0.4
Compound (SMILES): COc1cccc(CN(C)C(=O)CCCN2c3ccccc3N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S2(=O)=O)c1
InChIKey: XXUBROMMVKTICZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORC-SRC2 fusion construct (unknown origin) by TAMRA-labeled active site probe based fluorescence polarization competition binding assay
Measurement: Kd = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 645.62, ALogP 5.52, HBA 5, HBD 1, PSA 90.39, QED 0.29
Compound (SMILES): Cc1ccccc1CN(C)C(=O)CCCN1c2ccccc2N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O
InChIKey: YXEDNUNRQAJMBO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORC-SRC2 fusion construct (unknown origin) by TAMRA-labeled active site probe based fluorescence polarization competition binding assay
Measurement: Kd = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 629.62, ALogP 5.82, HBA 4, HBD 1, PSA 81.16, QED 0.3
Compound (SMILES): O=C(CCCN1c2ccccc2N(Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)S1(=O)=O)N1CCCC1
InChIKey: GUNFSIFRYCYMTF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORC-SRC2 fusion construct (unknown origin) by TAMRA-labeled active site probe based fluorescence polarization competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 565.54, ALogP 4.47, HBA 4, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): CC(C)C(=O)N1CCC(CN2c3ccccc3N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S2(=O)=O)CC1
InChIKey: YXHRPVVHBMJBGR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORC-SRC2 fusion construct (unknown origin) by TAMRA-labeled active site probe based fluorescence polarization competition binding assay
Measurement: Kd = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 593.59, ALogP 4.96, HBA 4, HBD 1, PSA 81.16, QED 0.48
Compound (SMILES): CCC(=O)N1CCCC(CN2c3ccccc3N(Cc3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3)S2(=O)=O)C1
InChIKey: DDDHADFRCAXJBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORC-SRC2 fusion construct (unknown origin) by TAMRA-labeled active site probe based fluorescence polarization competition binding assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 579.56, ALogP 4.72, HBA 4, HBD 1, PSA 81.16, QED 0.5
Compound (SMILES): CCC(CC)c1ccc(CN2c3ccccc3N(CCCC(=O)N3CCCC3)S2(=O)=O)cc1
InChIKey: YCEJENREJIKZIK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORC-SRC2 fusion construct (unknown origin) by TAMRA-labeled active site probe based fluorescence polarization competition binding assay
Measurement: Kd = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 469.65, ALogP 5.06, HBA 3, HBD 0, PSA 60.93, QED 0.52
Compound (SMILES): CC(C)c1ccc(CN2c3ccccc3N(CCCC(=O)N3CCCC3)S2(=O)=O)cc1
InChIKey: ZMWMUVKUOXDKLW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORC-SRC2 fusion construct (unknown origin) by TAMRA-labeled active site probe based fluorescence polarization competition binding assay
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 441.6, ALogP 4.28, HBA 3, HBD 0, PSA 60.93, QED 0.64
Compound (SMILES): O=C(CCCN1c2ccccc2N(Cc2ccc(C(O)C(F)(F)F)cc2)S1(=O)=O)N1CCCC1
InChIKey: DSDMAEGDPQPCMJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORC-SRC2 fusion construct (unknown origin) by TAMRA-labeled active site probe based fluorescence polarization competition binding assay
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 497.54, ALogP 3.76, HBA 4, HBD 1, PSA 81.16, QED 0.63
Compound (SMILES): O=C(CCCN1c2ccccc2N(Cc2ccccc2)S1(=O)=O)N1CCCC1
InChIKey: UTSGXQAQHWONPA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORC-SRC2 fusion construct (unknown origin) by TAMRA-labeled active site probe based fluorescence polarization competition binding assay
Measurement: Kd = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 399.52, ALogP 3.16, HBA 3, HBD 0, PSA 60.93, QED 0.75
Compound (SMILES): O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)c(F)cc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: UMHLVGVDEYVAQJ-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 525.51, ALogP 1.86, HBA 9, HBD 3, PSA 127.6, QED 0.46
Compound (SMILES): O=C1COc2ccc(CNC34CCC(C[C@@]5(O)Cn6c(=O)c(F)cc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: UMHLVGVDEYVAQJ-NRUKRLKBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 525.51, ALogP 1.86, HBA 9, HBD 3, PSA 127.6, QED 0.46
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CC5(O)Cn6c(=O)c(Cl)cc7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: UCFPGZPJOPBWCJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 541.97, ALogP 2.38, HBA 9, HBD 3, PSA 127.6, QED 0.45
Compound (SMILES): Cc1cc(=O)n2c3c(c(F)cnc13)[C@](O)(CC13CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC1)CO3)C2
InChIKey: UFWXZRLMXBJWAN-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 521.55, ALogP 2.03, HBA 9, HBD 3, PSA 127.6, QED 0.47
Compound (SMILES): Cc1cc(=O)n2c3c(c(F)cnc13)[C@@](O)(CC13CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC1)CO3)C2
InChIKey: UFWXZRLMXBJWAN-WZDPVOGJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 521.55, ALogP 2.03, HBA 9, HBD 3, PSA 127.6, QED 0.47
Compound (SMILES): O=C1COc2ccc(CNC34CCC(CC5(O)Cn6c(=O)cc(Cl)c7ncc(F)c5c76)(CC3)OC4)nc2N1
InChIKey: MUVLFYWITPNNIQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 541.97, ALogP 2.38, HBA 9, HBD 3, PSA 127.6, QED 0.45
Compound (SMILES): O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7nc(Cl)c(F)c5c76)(CC3)OC4)nc2N1
InChIKey: IUXGIZBYBCQVPB-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 541.97, ALogP 2.38, HBA 9, HBD 3, PSA 127.6, QED 0.42
Compound (SMILES): O=C1COc2ccc(CNC34CCC(C[C@]5(O)Cn6c(=O)ccc7ncc(Cl)c5c76)(CC3)OC4)nc2N1
InChIKey: BNRIWCDLLBDOQL-WNMGUVTHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 = 53300 nM (pChEMBL 4.269999980926514)
Descriptors: MW 523.98, ALogP 2.24, HBA 9, HBD 3, PSA 127.6, QED 0.46
Compound (SMILES): O=C1COc2ccc(CNC34CCC(C[C@@]5(O)Cn6c(=O)ccc7ncc(Cl)c5c76)(CC3)OC4)nc2N1
InChIKey: BNRIWCDLLBDOQL-NRUKRLKBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 523.98, ALogP 2.24, HBA 9, HBD 3, PSA 127.6, QED 0.46
Compound (SMILES): COc1cnc2ccc(=O)n3c2c1[C@](O)(CC12CCC(NCc4ccc5c(n4)NC(=O)CO5)(CC1)CO2)C3
InChIKey: TYLNPEFSVBJQHA-RCSZBHJWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by MK499 binding assay
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 519.56, ALogP 1.59, HBA 10, HBD 3, PSA 136.83, QED 0.44
Compound (SMILES): Clc1cccc(COc2ccc3c(c2)OCO3)c1
InChIKey: WCNAKLLWWSURHE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 262.69, ALogP 3.65, HBA 3, HBD 0, PSA 27.69, QED 0.85
Compound (SMILES): Brc1cccc(COc2ccc3c(c2)OCO3)c1
InChIKey: QMJROIDUPBXNET-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 307.14, ALogP 3.76, HBA 3, HBD 0, PSA 27.69, QED 0.86
Compound (SMILES): c1ccc(CCOc2ccc3c(c2)OCO3)cc1
InChIKey: DLKCFSKXMHYGGT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 242.27, ALogP 3.04, HBA 3, HBD 0, PSA 27.69, QED 0.82
Compound (SMILES): c1ccc(CCCOc2ccc3c(c2)OCO3)cc1
InChIKey: DAXYLHBAAMUEMK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 7290 nM (pChEMBL 5.139999866485596)
Descriptors: MW 256.3, ALogP 3.43, HBA 3, HBD 0, PSA 27.69, QED 0.77
Compound (SMILES): c1ccc(OCCOc2ccc3c(c2)OCO3)cc1
InChIKey: UPHIDWCRKKNQCU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 258.27, ALogP 2.87, HBA 4, HBD 0, PSA 36.92, QED 0.77
Compound (SMILES): Clc1ccc(OCCOc2ccc3c(c2)OCO3)cc1
InChIKey: BUUFMQVCAOPJNU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 1690 nM (pChEMBL 5.769999980926514)
Descriptors: MW 292.72, ALogP 3.53, HBA 4, HBD 0, PSA 36.92, QED 0.79
Compound (SMILES): Brc1ccc(OCCOc2ccc3c(c2)OCO3)cc1
InChIKey: ICARFTFDENYIAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 337.17, ALogP 3.64, HBA 4, HBD 0, PSA 36.92, QED 0.78
Compound (SMILES): c1ccc(COc2ccc3c(c2)OCCO3)cc1
InChIKey: ASPPHRSVGDEASV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 242.27, ALogP 3.04, HBA 3, HBD 0, PSA 27.69, QED 0.83
Compound (SMILES): Clc1cccc(COc2ccc3c(c2)OCCO3)c1
InChIKey: XBHYWPAXZHSIPQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 276.72, ALogP 3.69, HBA 3, HBD 0, PSA 27.69, QED 0.86
Compound (SMILES): Brc1cccc(COc2ccc3c(c2)OCCO3)c1
InChIKey: LPRUBKCUOVXEHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 321.17, ALogP 3.8, HBA 3, HBD 0, PSA 27.69, QED 0.86
Compound (SMILES): c1ccc(CCOc2ccc3c(c2)OCCO3)cc1
InChIKey: QUHWOSFWLBXELY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine substrate assessed as reduction in MAO-generated 4-hydroxyquinoline level by fluorescence spectrophotometry
Measurement: IC50 = 27800 nM (pChEMBL 4.559999942779541)
Descriptors: MW 256.3, ALogP 3.08, HBA 3, HBD 0, PSA 27.69, QED 0.84