lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1cc(Cl)ccc13)CCOCCCC2=O
InChIKey: NLXCKGVUCDJWGF-KEBMUCTBSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA stimulated human Whole blood cell by measuring IFNalpha-2a production incubated for 60 mins followed by addition of double stranded DNA measured after 1350 mins by microplate reader assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 693.59, ALogP 5.91, HBA 10, HBD 1, PSA 136.05, QED 0.23
Compound (SMILES): C[C@H]1CN2CC[C@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)COCCCCC2=O
InChIKey: XSSFUESIVBIHPL-ROBHXDBVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA stimulated human Whole blood cell by measuring IFNalpha-2a production incubated for 60 mins followed by addition of double stranded DNA measured after 1350 mins by microplate reader assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 674.71, ALogP 5.54, HBA 10, HBD 1, PSA 136.05, QED 0.24
Compound (SMILES): CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N2CCC(CNCc3ccc(/C=C/C(=O)NO)cc3)CC2)c1C#N
InChIKey: ODDZJSGIPIWFAU-SHPZBJSMSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin) using Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 609.76, ALogP 4.23, HBA 9, HBD 4, PSA 168.16, QED 0.1
Compound (SMILES): O=C(O)CNc1nc(NCC(=O)O)nc(NNC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)NNc5nc(NCC(=O)O)nc(NCC(=O)O)n5)cc4)nc(Nc4ccc(C(=O)NNc5nc(NCC(=O)O)nc(NCC(=O)O)n5)cc4)n3)cc2)n1
InChIKey: WXMUXNHNFVCNMU-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP-10 (unknown origin)
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 1204.03
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(C3CCCCC3)(C2)C1=O.Cl
InChIKey: UMQXBZMNSYXGEF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of purified recombinant human HDAC6 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 615.73, ALogP 3.75, HBA 8, HBD 2, PSA 116.58, QED 0.29
Compound (SMILES): Cc1cccc2c1nc1n2[C@@H]2CCN(C[C@H]2C)C(=O)CCCCCC(F)(F)c2nc(c3oc4ccccc4c3n2)N2C[C@H](C[C@H]2C(=O)O)O1
InChIKey: CHLRQHOHKYWQLY-APAYAGTCSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA stimulated human Whole blood cell by measuring IFNalpha-2a production incubated for 60 mins followed by addition of double stranded DNA measured after 1350 mins by microplate reader assay
Measurement: IC50 = 1584 nM (pChEMBL 5.800000190734863)
Descriptors: MW 672.73, ALogP 6.61, HBA 9, HBD 1, PSA 126.82, QED 0.21
Compound (SMILES): CC1=C(C)C(=O)C(C(C)(C)CC(=O)N(CCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)Cc2cccc(Br)c2)=C(C)C1=O
InChIKey: LQTXCWFNGKSECD-NUSPHQLESA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 in human MDA-MB-231 cells assessed as decrease in PABP1 methylation level incubated for 48 hrs by Western blot analysis
Measurement: IC50 = 23.1 nM (pChEMBL 7.639999866485596)
Descriptors: MW 727.68, ALogP 3.77, HBA 12, HBD 3, PSA 173.76, QED 0.19
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C)c(F)c1
InChIKey: TZDOSFATLAYDHP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Human coronavirus 229E
UniProt: P0C6X1
Assay: Inhibition of hCoV-229E 3CLpro using Dabcyl-KTSAVLQSGFRKM-Glu(Edans) as substrate preincubated 1 hr in presence of 2 mM GSH followed by substrate addition and measured after 30 mins by FRET assay
Measurement: IC50 = 354.81 nM (pChEMBL 6.449999809265137)
Descriptors: MW 300.36, ALogP 3.89, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](C)(C2)C1=O.Cl
InChIKey: ZVRIXPRQZUZGOW-XXIQNXCHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of purified recombinant human HDAC6 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)(C2CC2)C1
InChIKey: TUIRYRPRPHCOOR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 474.6, ALogP 4.27, HBA 5, HBD 1, PSA 62.24, QED 0.56
Compound (SMILES): Cc1ncncc1Nc1ccc2c(c1)CCC1=C3C[C@@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: VKUBXLNVYQUCFV-NRSKXHDUSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor transfected in African green monkey CV-1 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of 5alpha-dihydro-11-keto testosterone induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 451.61, ALogP 6.21, HBA 4, HBD 2, PSA 58.04, QED 0.46
Compound (SMILES): CCCNNC(=O)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: DBWLJMSQVBCNCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 1 hr by Microbeta plate reader analysis
Measurement: Ki = 4307 nM (pChEMBL 5.369999885559082)
Descriptors: MW 498.65, ALogP 3.78, HBA 7, HBD 2, PSA 92.67, QED 0.31
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: DFZYMRBKXQWSTE-LGXAAPQCSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR transfected in HEK293 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of progesterone-induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 450.63, ALogP 6.81, HBA 3, HBD 2, PSA 45.15, QED 0.43
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC2(CC1)COC2
InChIKey: ZECBAHZJBRDQQI-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 488.63, ALogP 4.93, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): Cn1c(OC[C@H]2CC[C@H](C(F)(F)F)CC2)nn2c(C3CCOCC3)ncc2c1=O
InChIKey: LNELWUPBSLZUIQ-MQMHXKEQSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: Affinity Biochemical interaction: (inhibition of [3H]cGMP cleavage, scintillation proximity assay) EUB0002562a PDE1B
Measurement: IC50 = 43.9 nM (pChEMBL 7.360000133514404)
Descriptors: MW 414.43, ALogP 3.07, HBA 7, HBD 0, PSA 70.65, QED 0.77
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(O)ccc4n3Cc3ccc(C(=O)NO)cc3)C(c3cccs3)(C2)C1=O
InChIKey: CQQCHMBOWVFDKD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of purified recombinant human HDAC6 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 502.55, ALogP 3.27, HBA 7, HBD 3, PSA 115.11, QED 0.29
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)OCCCCC2=O
InChIKey: OKJAHVJQYYCGFA-PMYHVQSLSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA stimulated human Whole blood cell by measuring IFNalpha-2a production incubated for 60 mins followed by addition of double stranded DNA measured after 1350 mins by microplate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 695.12, ALogP 6.15, HBA 10, HBD 1, PSA 136.05, QED 0.22
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCOCC1
InChIKey: LVEGBTKARZBXNO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp electrophysiology assay
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 450.54, ALogP 3.59, HBA 6, HBD 0, PSA 60.47, QED 0.58
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(C)(C2)C1=O.Cl
InChIKey: ZVRIXPRQZUZGOW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of purified recombinant human HDAC6 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)c1
InChIKey: ZOUQJQJVXDBXIY-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using S-mephenytoin as substrate preincubated for 10 mins followed by NADPH addition and measured after 3.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.47, ALogP 6.14, HBA 5, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)[C@](C)(C2)C1=O.Cl
InChIKey: ZVRIXPRQZUZGOW-JMAPEOGHSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of purified recombinant human HDAC6 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCCCCN(C)C2=O
InChIKey: GDUUBHAPIWQHBR-CUBKFYFCSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA stimulated human Whole blood cell by measuring IFNalpha-2a production incubated for 60 mins followed by addition of double stranded DNA measured after 1350 mins by microplate reader assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 637.74, ALogP 5.5, HBA 9, HBD 1, PSA 130.06, QED 0.25
Compound (SMILES): C[C@@H]1CN2CC[C@H]1n1c(nc3cc(Cl)ccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)CCOCCCC2=O
InChIKey: COIZSQBUAOCLMK-PLNFTNRRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA stimulated human Whole blood cell by measuring IFNalpha-2a production incubated for 60 mins followed by addition of double stranded DNA measured after 1350 mins by microplate reader assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 659.14, ALogP 5.25, HBA 10, HBD 1, PSA 136.05, QED 0.25
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](c3ccccc3)(C2)C1=O.Cl
InChIKey: DNPQAYXCKLFGHV-GXUZKUJRSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of purified recombinant human HDAC6 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 609.68, ALogP 3.21, HBA 8, HBD 2, PSA 116.58, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(O)cc3)nc(-c3ncccn3)n2)c(O)c1
InChIKey: SLRNFRUKJNJOLS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant in human HT-1080 cells assessed as reduction in 2-HG level incubated for 48 hrs in presence of NAD+ by resazurin fluorescence dye based Sigma MAK320-1 assay kit analysis
Measurement: EC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.38, ALogP 3.69, HBA 7, HBD 2, PSA 101.25, QED 0.56
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(c3ccccc3)(C2)C1=O.Cl
InChIKey: DNPQAYXCKLFGHV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of purified recombinant human HDAC6 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 1.08 nM (pChEMBL 8.970000267028809)
Descriptors: MW 609.68, ALogP 3.21, HBA 8, HBD 2, PSA 116.58, QED 0.23
Compound (SMILES): C[C@H]1CN2CC[C@@H]1n1c(nc3ccccc31)O[C@H]1C[C@@H](C(=O)O)N(C1)c1nc(nc3c1oc1ccccc13)C(F)(F)CCCCC(F)(F)C2=O
InChIKey: YOJMECFZRCOHHH-WRVHCEFRSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of cGAS in dsDNA stimulated human Whole blood cell by measuring IFNalpha-2a production incubated for 60 mins followed by addition of double stranded DNA measured after 1350 mins by microplate reader assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 694.69, ALogP 6.55, HBA 9, HBD 1, PSA 126.82, QED 0.19
Compound (SMILES): CN1C(=O)N2Cc3c(c4ccccc4n3Cc3ccc(C(=O)NO)cc3)C(c3ccccc3)(C2)C1=O
InChIKey: IRKQLOCVTRWOQK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of purified recombinant human HDAC6 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 1.64 nM (pChEMBL 8.789999961853027)
Descriptors: MW 480.52, ALogP 3.5, HBA 5, HBD 2, PSA 94.88, QED 0.35
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C#N)c3)s2)cc1Cl
InChIKey: XYMVIOWQRUWRTR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 384.89, ALogP 5.13, HBA 6, HBD 1, PSA 70.83, QED 0.64
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@@H]1CO
InChIKey: OFLSNCZGSYCOOF-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG by patch clamp electrophysiology assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 464.56, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.58
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](C)c1ccc(Cl)cc1
InChIKey: UDCTXXDDIJLFNU-RRMPHLOHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of BCL2 (unknown origin) by FRET assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.91, ALogP 4.88, HBA 3, HBD 1, PSA 55.56, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCNC(=N)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: OQFRQLWUXSTHHK-KYLPPQTDSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human PRMT3 using Histone H3 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 824.97, ALogP -4.45, HBA 17, HBD 15, PSA 405.76, QED 0.03
Compound (SMILES): N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1
InChIKey: CBLOJJICRSGZRU-SCFUHWHPSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of human PRMT3 using Histone H3 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 444.52, ALogP 0.4, HBA 10, HBD 6, PSA 167.22, QED 0.17
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](C)c1ccc(C(F)(F)F)c(C#N)c1
InChIKey: XUNQZBSJKCTTNE-RRMPHLOHSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 443.47, ALogP 5.12, HBA 4, HBD 1, PSA 79.35, QED 0.63
Compound (SMILES): N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1Br
InChIKey: DVZZYZNFLHFCPI-SCFUHWHPSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 5.05 nM (pChEMBL 8.300000190734863)
Descriptors: MW 523.42, ALogP 1.16, HBA 10, HBD 6, PSA 167.22, QED 0.15
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)NNCCC)cc3)c2)CC1
InChIKey: DBADGOOZZBNCRM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 5 mins by DNTB reagent based Ellman's method
Measurement: IC50 = 8806 nM (pChEMBL 5.050000190734863)
Descriptors: MW 537.69, ALogP 2.54, HBA 8, HBD 2, PSA 95.91, QED 0.21
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(C)(O)C1
InChIKey: MPGLURPNLSJTDY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 450.54, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.63
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIKey: SWLJGRMKSGGLTR-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 434.54, ALogP 3.49, HBA 5, HBD 1, PSA 62.24, QED 0.65
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(OC)C1
InChIKey: VEQHVRMDPRCUAI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 450.54, ALogP 3.59, HBA 6, HBD 0, PSA 60.47, QED 0.55
Compound (SMILES): COc1cc(O)c(-c2cc(-c3ccc(O)cc3)nc(N3CCNCC3)n2)cc1CC=C(C)C
InChIKey: IWVDDNCSSVGRAH-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human U-87 MG cells assessed as reduction in 2-HG level incubated for 48 hrs in presence of NAD+ by resazurin fluorescence dye based Sigma MAK320-1 assay kit analysis
Measurement: EC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 446.55, ALogP 4.15, HBA 7, HBD 3, PSA 90.74, QED 0.49
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)NO)cc3)c2)CC1
InChIKey: GLTMLUZWBIWFLU-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GDT tagged human NCOR2 (395 to 489 residues) extracted from baculovirus infected Sf9 insect cells preincubated for 1 hr followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 2714 nM (pChEMBL 5.570000171661377)
Descriptors: MW 496.59, ALogP 2.02, HBA 8, HBD 2, PSA 104.11, QED 0.2
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO
InChIKey: OFLSNCZGSYCOOF-QFIPXVFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin)
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 464.56, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.58
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C)cc1
InChIKey: JFRAKXWYJYLJOU-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human calpain 1 using (DABCYL)-TPLKSPPPSPR-(EDANS) as substrate incubated for 30 mins in presence of calcium ions and GSH and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.37, ALogP 3.76, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(S(=O)(=O)n2ccc3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: WKXOTOAMDAIXAM-UHFFFAOYSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of human recombinant C-terminal His-tagged HDAC3 (1 to 428 residues)/N-terminal GDT tagged human NCOR2 (395 to 489 residues) extracted from baculovirus infected Sf9 insect cells preincubated for 1 hr followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 937 nM (pChEMBL 6.03000020980835)
Descriptors: MW 457.55, ALogP 3.25, HBA 7, HBD 2, PSA 100.87, QED 0.31
Compound (SMILES): CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N2CCC(CNCc3ccc(/C=C/C(=O)NO)cc3)CC2)c1C#N
InChIKey: ODDZJSGIPIWFAU-SHPZBJSMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Boc-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 609.76, ALogP 4.23, HBA 9, HBD 4, PSA 168.16, QED 0.1
Compound (SMILES): O=C(O)CNc1nc(NCC(=O)O)nc(NNC(=O)c2ccc(Nc3nc(Nc4ccc(C(=O)NNc5nc(NCC(=O)O)nc(NCC(=O)O)n5)cc4)nc(Nc4ccc(C(=O)NNc5nc(NCC(=O)O)nc(NCC(=O)O)n5)cc4)n3)cc2)n1
InChIKey: WXMUXNHNFVCNMU-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP-13 (unknown origin)
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1204.03
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(C3CCCCC3)(C2)C1=O.Cl
InChIKey: UMQXBZMNSYXGEF-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of purified recombinant human HDAC8 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 1094 nM (pChEMBL 5.960000038146973)
Descriptors: MW 615.73, ALogP 3.75, HBA 8, HBD 2, PSA 116.58, QED 0.29
Compound (SMILES): CSc1nc2ccccc2n1C(=O)c1ccc(C)c(F)c1
InChIKey: TZDOSFATLAYDHP-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human calpain 1 using (DABCYL)-TPLKSPPPSPR-(EDANS) as substrate incubated for 30 mins in presence of calcium ions and GSH and measured after 30 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.36, ALogP 3.89, HBA 4, HBD 0, PSA 34.89, QED 0.67
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](C)(C2)C1=O.Cl
InChIKey: ZVRIXPRQZUZGOW-XXIQNXCHSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of purified recombinant human HDAC8 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)(C2CC2)C1
InChIKey: TUIRYRPRPHCOOR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 474.6, ALogP 4.27, HBA 5, HBD 1, PSA 62.24, QED 0.56
Compound (SMILES): Cc1ncccc1Nc1ccc2c(c1)CCC1=C3C[C@H](O)C[C@]3(C)CC[C@]12Cc1ccccc1
InChIKey: DFZYMRBKXQWSTE-LGXAAPQCSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor transfected in African green monkey CV-1 cells cotransfected with genetic response element-luciferase reporter gene assessed as inhibition of 5alpha-dihydro-11-keto testosterone induced response incubated for 22 hrs by luciferase detection reagent based assay
Measurement: IC50 ~ 3500 nM (pChEMBL 5.455999851226807)
Descriptors: MW 450.63, ALogP 6.81, HBA 3, HBD 2, PSA 45.15, QED 0.43
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC2(CC1)COC2
InChIKey: ZECBAHZJBRDQQI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 488.63, ALogP 4.93, HBA 5, HBD 0, PSA 51.24, QED 0.5
Compound (SMILES): Cn1c(OC[C@H]2CC[C@H](C(F)(F)F)CC2)nn2c(C3CCOCC3)ncc2c1=O
InChIKey: LNELWUPBSLZUIQ-MQMHXKEQSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q14123
Assay: Affinity Biochemical interaction: (inhibition of [3H]cGMP cleavage, scintillation proximity assay) EUB0002562a PDE1C
Measurement: IC50 = 431.8 nM (pChEMBL 6.369999885559082)
Descriptors: MW 414.43, ALogP 3.07, HBA 7, HBD 0, PSA 70.65, QED 0.77
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(C)(C2)C1=O.Cl
InChIKey: ZVRIXPRQZUZGOW-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of purified recombinant human HDAC8 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)c1
InChIKey: ZOUQJQJVXDBXIY-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate preincubated for 10 mins followed by NADPH addition and measured after 3.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.47, ALogP 6.14, HBA 5, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](c3ccccc3)(C2)C1=O.Cl
InChIKey: DNPQAYXCKLFGHV-GXUZKUJRSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of purified recombinant human HDAC8 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 1768 nM (pChEMBL 5.75)
Descriptors: MW 609.68, ALogP 3.21, HBA 8, HBD 2, PSA 116.58, QED 0.23
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(O)cc3)nc(-c3ncccn3)n2)c(O)c1
InChIKey: SLRNFRUKJNJOLS-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant in human U-87 MG cells assessed as reduction in 2-HG level incubated for 48 hrs in presence of NAD+ by resazurin fluorescence dye based Sigma MAK320-1 assay kit analysis
Measurement: EC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 372.38, ALogP 3.69, HBA 7, HBD 2, PSA 101.25, QED 0.56
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)C(c3ccccc3)(C2)C1=O.Cl
InChIKey: DNPQAYXCKLFGHV-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of purified recombinant human HDAC8 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 609.68, ALogP 3.21, HBA 8, HBD 2, PSA 116.58, QED 0.23
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C#N)c3)s2)cc1Cl
InChIKey: XYMVIOWQRUWRTR-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 384.89, ALogP 5.13, HBA 6, HBD 1, PSA 70.83, QED 0.64
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@@H]1CO
InChIKey: OFLSNCZGSYCOOF-JOCHJYFZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant CYP2D6 (unknown origin)
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 464.56, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCNC(=N)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: OQFRQLWUXSTHHK-KYLPPQTDSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of human PRMT7 using GST-GAR as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 824.97, ALogP -4.45, HBA 17, HBD 15, PSA 405.76, QED 0.03
Compound (SMILES): N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1
InChIKey: CBLOJJICRSGZRU-SCFUHWHPSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of PRMT6 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 0.4, HBA 10, HBD 6, PSA 167.22, QED 0.17
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](C)c1ccc(C(F)(F)F)c(C#N)c1
InChIKey: XUNQZBSJKCTTNE-RRMPHLOHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of Mcl-1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 443.47, ALogP 5.12, HBA 4, HBD 1, PSA 79.35, QED 0.63
Compound (SMILES): N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1Br
InChIKey: DVZZYZNFLHFCPI-SCFUHWHPSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 523.42, ALogP 1.16, HBA 10, HBD 6, PSA 167.22, QED 0.15
Compound (SMILES): C#CCN1CCN(CCCOc2ccc3c(ccn3S(=O)(=O)c3ccc(C(=O)NNCCC)cc3)c2)CC1
InChIKey: DBADGOOZZBNCRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 1 hr by Microbeta plate reader analysis
Measurement: Ki = 30650 nM (pChEMBL 4.510000228881836)
Descriptors: MW 537.69, ALogP 2.54, HBA 8, HBD 2, PSA 95.91, QED 0.21
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(C)(O)C1
InChIKey: MPGLURPNLSJTDY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 450.54, ALogP 3.33, HBA 6, HBD 1, PSA 71.47, QED 0.63
Compound (SMILES): CCc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIKey: SWLJGRMKSGGLTR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 434.54, ALogP 3.49, HBA 5, HBD 1, PSA 62.24, QED 0.65
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO
InChIKey: OFLSNCZGSYCOOF-QFIPXVFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.56, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.58
Compound (SMILES): CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N2CCC(CNCc3ccc(/C=C/C(=O)NO)cc3)CC2)c1C#N
InChIKey: ODDZJSGIPIWFAU-SHPZBJSMSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin) using Leu-Gly-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 3730 nM (pChEMBL 5.429999828338623)
Descriptors: MW 609.76, ALogP 4.23, HBA 9, HBD 4, PSA 168.16, QED 0.1
Compound (SMILES): CN1C(=O)N2Cc3c(c4cc(OCCN5CCOCC5)ccc4n3Cc3ccc(C(=O)NO)cc3)[C@@](C)(C2)C1=O.Cl
InChIKey: ZVRIXPRQZUZGOW-XXIQNXCHSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of purified recombinant human HDAC10 assessed as inhibition constant using residues 379-382 (RHKK(Ac)AMC) fluorogenic substrate p53 fluorogenic peptide as substrate measured after 90 mins by fluorescence assay
Measurement: Ki = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 547.61, ALogP 2.18, HBA 8, HBD 2, PSA 116.58, QED 0.34
Compound (SMILES): COc1cc(OC)cc(-c2cnc3cc(NC(=O)NCc4ccc(OC(F)(F)F)cc4)ccc3c2)c1
InChIKey: ZOUQJQJVXDBXIY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate preincubated for 10 mins followed by NADPH addition and measured after 3.5 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 497.47, ALogP 6.14, HBA 5, HBD 2, PSA 81.71, QED 0.32
Compound (SMILES): CC(C)Oc1ccc(-c2ncc(CNc3ccnc(C#N)c3)s2)cc1Cl
InChIKey: XYMVIOWQRUWRTR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 21400 nM (pChEMBL 4.670000076293945)
Descriptors: MW 384.89, ALogP 5.13, HBA 6, HBD 1, PSA 70.83, QED 0.64
Compound (SMILES): COc1cc(N2CC=C(Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@@H]1CO
InChIKey: OFLSNCZGSYCOOF-JOCHJYFZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 (unknown origin)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.56, ALogP 3.72, HBA 6, HBD 1, PSA 71.47, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CCCN)C(=O)N[C@@H](CCCNC(=N)NCCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)O
InChIKey: OQFRQLWUXSTHHK-KYLPPQTDSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of human PRMT8 using Histone H4 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 824.97, ALogP -4.45, HBA 17, HBD 15, PSA 405.76, QED 0.03
Compound (SMILES): N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1
InChIKey: CBLOJJICRSGZRU-SCFUHWHPSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of human PRMT7 using GST-GAR as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.52, ALogP 0.4, HBA 10, HBD 6, PSA 167.22, QED 0.17
Compound (SMILES): N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1Br
InChIKey: DVZZYZNFLHFCPI-SCFUHWHPSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of PRMT7 (unknown origin)
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 523.42, ALogP 1.16, HBA 10, HBD 6, PSA 167.22, QED 0.15
Compound (SMILES): CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N2CCC(CNCc3ccc(/C=C/C(=O)NO)cc3)CC2)c1C#N
InChIKey: ODDZJSGIPIWFAU-SHPZBJSMSA-N
Target: Histone deacetylase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQL6
Assay: Inhibition of HDAC5 (unknown origin) using Leu-Gly-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 609.76, ALogP 4.23, HBA 9, HBD 4, PSA 168.16, QED 0.1
Compound (SMILES): N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1
InChIKey: CBLOJJICRSGZRU-SCFUHWHPSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of human PRMT8 using Histone H4 as substrate and SAM as cofactor by radiometric HotSpot assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.52, ALogP 0.4, HBA 10, HBD 6, PSA 167.22, QED 0.17
Compound (SMILES): N=C(NCCSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)Nc1ccccc1Br
InChIKey: DVZZYZNFLHFCPI-SCFUHWHPSA-N
Target: Protein arginine N-methyltransferase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR22
Assay: Inhibition of PRMT8 (unknown origin)
Measurement: IC50 = 32.1 nM (pChEMBL 7.489999771118164)
Descriptors: MW 523.42, ALogP 1.16, HBA 10, HBD 6, PSA 167.22, QED 0.15
Compound (SMILES): CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N2CCC(CNCc3ccc(/C=C/C(=O)NO)cc3)CC2)c1C#N
InChIKey: ODDZJSGIPIWFAU-SHPZBJSMSA-N
Target: Histone deacetylase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WUI4
Assay: Inhibition of HDAC7 (unknown origin) using Leu-Gly-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 609.76, ALogP 4.23, HBA 9, HBD 4, PSA 168.16, QED 0.1
Compound (SMILES): CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N2CCC(CNCc3ccc(/C=C/C(=O)NO)cc3)CC2)c1C#N
InChIKey: ODDZJSGIPIWFAU-SHPZBJSMSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of HDAC9 (unknown origin) using Leu-Gly-Lys(TFA)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 40710 nM (pChEMBL 4.389999866485596)
Descriptors: MW 609.76, ALogP 4.23, HBA 9, HBD 4, PSA 168.16, QED 0.1
Compound (SMILES): CCc1c(C#N)c(S[C@@H](C(N)=O)c2ccccc2)nc(N2CCC(CNCc3ccc(/C=C/C(=O)NO)cc3)CC2)c1C#N
InChIKey: ODDZJSGIPIWFAU-SHPZBJSMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Leu-Gly-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 11710 nM (pChEMBL 4.929999828338623)
Descriptors: MW 609.76, ALogP 4.23, HBA 9, HBD 4, PSA 168.16, QED 0.1
Compound (SMILES): Cc1c(OCCCN2CC[C@H](O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: ICRQWYMOVNYITA-VWLOTQADSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 501.63, ALogP 4.39, HBA 7, HBD 3, PSA 90.99, QED 0.26
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4)c3C(F)(F)F)ccc2CN[C@@H](CO)C(=O)O)c1
InChIKey: OPZWWRCNOVYKQI-MHZLTWQESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 58.6 nM (pChEMBL 7.230000019073486)
Descriptors: MW 577.56, ALogP 5.33, HBA 7, HBD 3, PSA 124.7, QED 0.21
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4)cc2)C(C)(C)C)cc1
InChIKey: IOKORVXLSWJWQL-HRWUFZJESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 1048.28
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CNCC(=O)O)c1
InChIKey: ZLDYFVFMSMBNDT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 529.54, ALogP 5.56, HBA 6, HBD 2, PSA 104.47, QED 0.25
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C(F)F)ccc2CNCCO)c1
InChIKey: YNAHCBRGGPSNDZ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 573.6, ALogP 5.57, HBA 8, HBD 2, PSA 105.86, QED 0.21
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3C(F)F)ccc2CN2CCC[C@H]2C(=O)O)c1
InChIKey: YFXLYXLAQQMDAE-LJAQVGFWSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 19.4 nM (pChEMBL 7.710000038146973)
Descriptors: MW 627.64, ALogP 6.54, HBA 8, HBD 1, PSA 114.14, QED 0.2
Compound (SMILES): N#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4F)c3C(F)F)ccc2CNCCO)c1
InChIKey: PPOXCCRKDQAGLB-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 532.56, ALogP 6.54, HBA 5, HBD 2, PSA 74.51, QED 0.2
Compound (SMILES): CN(C)C[C@@H](NC(=O)N1Cc2c(NC(=O)c3ccc(C(=O)NCCCCCCCCOc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)cc3)n[nH]c2C1(C)C)c1ccccc1
InChIKey: AHKMMSOBMZWPIC-IFDNYZKCSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 874.01, ALogP 5.28, HBA 10, HBD 5, PSA 215.24, QED 0.06
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)CCNCCCCNc2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)/C(=N\OCC#Cc2cncc(C(=O)NC)c2)[C@H](C)[C@H]2OC(=O)O[C@@]21C
InChIKey: QSECVVVQBOHDAY-AALAPHBKSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli DNA gyrase using pBR322 DNA as substrate incubated for 30 mins by electrophoresis
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 1190.37
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5ccnc(F)c5)c4=O)CC[C@@H]32)C1
InChIKey: HYAAEIIDYACZLB-CCZABAJOSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 496.63, ALogP 4.16, HBA 7, HBD 1, PSA 90.01, QED 0.64
Compound (SMILES): N#Cc1cccc(COc2cc(OCc3cccc(-c4ccccc4F)c3CF)ccc2CNCCO)c1
InChIKey: SFLNUFPKCLZQBJ-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 514.57, ALogP 6.07, HBA 5, HBD 2, PSA 74.51, QED 0.22
Compound (SMILES): CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccccc4)cc3o2)c1
InChIKey: RUXHGBQAUBFQHK-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.47, ALogP 4.39, HBA 4, HBD 2, PSA 67.16, QED 0.46
Compound (SMILES): Cc1c(OCCCN2CC(O)C2)cccc1-c1ccc2nc(-c3cccc(CNCCO)c3)oc2c1
InChIKey: XGAODSQDVCHKIN-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of Eu-tagged PD-1 (unknown origin)/C-terminal Fc fusion (human IgG1)/Avi-tagged biotinylated human PDL1 (19 to 239 residues) extracted from HEK293 cells interaction preincubated for 15 mins with PD-L1 followed by PD-1 addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 487.6, ALogP 4, HBA 7, HBD 3, PSA 90.99, QED 0.28
Compound (SMILES): C[C@@]1(O)CC[C@H]2[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](C(=O)Cn4cnn(-c5ccccc5)c4=O)CC[C@@H]32)C1
InChIKey: GRGJROSLGWEKAD-VMGXIZMZSA-N
Target: GABA-A receptor; alpha-1/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47870
Assay: Positive allosteric modulation of synaptic alpha1beta2gamma2 GABA-A receptor (unknown origin) transfected in LTK cells assessed as potentiation of GABA-induced peak current amplitude at -80 mV holding potential preincubated for 30 secs followed by GABA stimulation for 2 secs by Q-patch assay
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.65, ALogP 4.62, HBA 6, HBD 1, PSA 77.12, QED 0.7
Compound (SMILES): N#Cc1cncc(COc2cc(OCc3cccc(-c4ccc5c(c4)OCCO5)c3CF)ccc2CNCC(=O)O)c1
InChIKey: UKPGQAMZGMZTOX-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15116
Assay: Inhibition of human PD-1 to PD-L1 protein-protein interaction by homogeneous-time resolved fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 569.59, ALogP 5.19, HBA 8, HBD 2, PSA 122.93, QED 0.24
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)C2[C@@H](O)CCN2C(=O)C(NC(=O)C2(F)CC2)C(C)(C)C)c(OCCOCCOCCNC(=O)c2ccc(C(=O)Nc3n[nH]c4c3CN(C(=O)N[C@H](CN(C)C)c3ccccc3)C4(C)C)cc2)c1
InChIKey: OVBAZPDZTDYHBW-LTBBCVMOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51946
Assay: Inhibition of CDK7/CycH/MNAT1 (unknown origin) assessed as change in TR-FRET ratio using Cdk7/9tide as substrate and ATP by in vitro Adapta Eu kinase assay
Measurement: IC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 1136.36