lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NOC(=O)N1CCOCC1
InChIKey: WQRWZLUHTCYHEM-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum A Hall BoNT LC/A in human induced pluripotent stem cell-derived neurons assessed as inhibition of intracellular SNAP-25 cleavage after 8 hrs by Western blot analysis
Measurement: EC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 322.41, ALogP 2.09, HBA 4, HBD 1, PSA 67.87, QED 0.79
Compound (SMILES): CN(C)C(=O)ONC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: JVPWFISJJGAHNL-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum A Hall BoNT LC/A in human induced pluripotent stem cell-derived neurons assessed as inhibition of intracellular SNAP-25 cleavage after 8 hrs by Western blot analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 2.32, HBA 3, HBD 1, PSA 58.64, QED 0.79
Compound (SMILES): COCCN(CCOC)C(=O)ONC(=O)CC12CC3CC(CC(C3)C1)C2
InChIKey: GXIYXZOVTHXDIZ-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum A Hall BoNT LC/A in human induced pluripotent stem cell-derived neurons assessed as inhibition of intracellular SNAP-25 cleavage after 8 hrs by Western blot analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.47, ALogP 2.36, HBA 5, HBD 1, PSA 77.1, QED 0.67
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NOC(=O)Nc1ccccc1
InChIKey: HIHUOPQXLIWINC-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum A Hall BoNT LC/A in human induced pluripotent stem cell-derived neurons assessed as inhibition of intracellular SNAP-25 cleavage after 8 hrs by Western blot analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 328.41, ALogP 3.87, HBA 3, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): COc1ccc(NC(=O)ONC(=O)CC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: IAKABCHJYTXIBR-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum A Hall BoNT LC/A in human induced pluripotent stem cell-derived neurons assessed as inhibition of intracellular SNAP-25 cleavage after 8 hrs by Western blot analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 358.44, ALogP 3.88, HBA 4, HBD 2, PSA 76.66, QED 0.8
Compound (SMILES): COC(=S)NC[C@H]1CN(c2ccc(N3CCNN(C(=O)C(F)F)CC3)c(F)c2)C(=O)O1
InChIKey: UFLCSYKVIUPYKK-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as terfenadine hydroxylation after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 461.47, ALogP 1.09, HBA 7, HBD 2, PSA 86.38, QED 0.63
Compound (SMILES): CC(C)=CCc1cc(C[C@@H](O)C(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O
InChIKey: DKIYWPRXYDNQFG-XMMPIXPASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 90500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 410.51, ALogP 4.61, HBA 5, HBD 4, PSA 97.99, QED 0.38
Compound (SMILES): COc1c([C@H]2c3c(cc(O)c(O)c3OC)C=C(C(=O)c3ccc(O)cc3)[C@H]2C(=O)c2ccc(O)cc2)ccc(O)c1O
InChIKey: WJSPTHUPUYBNNI-IZZNHLLZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 570.55, ALogP 4.85, HBA 10, HBD 6, PSA 173.98, QED 0.13
Compound (SMILES): CC(C)=CCc1cc(C(=O)C2(c3cc(O)c(O)cc3/C=C3\Oc4c(ccc(O)c4CC=C(C)C)C3=O)Oc3cc(O)c(CC=C(C)C)cc3C2=O)ccc1O
InChIKey: MEJLVLSNRYLDSG-MDCVPAOJSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 742.82, ALogP 8.71, HBA 10, HBD 5, PSA 170.82, QED 0.03
Compound (SMILES): CC(C)=CCc1cc([C@]23Oc4cc(O)c(CC=C(C)C)cc4C(=O)[C@H]2[C@H]2c4ccc(O)cc4O[C@@H]4Oc5c(ccc(O)c5CC=C(C)C)[C@@]42O3)ccc1O
InChIKey: IUNNUKJWKPJUCQ-AHJAKLPMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 728.84, ALogP 8.9, HBA 9, HBD 4, PSA 134.91, QED 0.14
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1O/C(=C\c1ccc(O)c(O)c1)C2=O
InChIKey: GKIZWUHTCYQZHL-ZDLGFXPLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 338.36, ALogP 3.93, HBA 5, HBD 3, PSA 86.99, QED 0.45
Compound (SMILES): COc1c(/C=C/C(=O)c2ccc(O)c(O)c2)ccc(O)c1CC=C(C)C
InChIKey: RDYZHQQZLIBKBP-WEVVVXLNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 59500 nM (pChEMBL 4.21999979019165)
Descriptors: MW 354.4, ALogP 4.22, HBA 5, HBD 3, PSA 86.99, QED 0.31
Compound (SMILES): COc1c(/C=C/C(=O)c2ccc(O)cc2)ccc(O)c1O
InChIKey: DRDRYGIIYOPBBZ-XBXARRHUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 ~ 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 286.28, ALogP 2.71, HBA 5, HBD 3, PSA 86.99, QED 0.46
Compound (SMILES): CC(C)=CCc1cc(C(=O)CC(=O)c2cc(CC=C(C)C)c(O)cc2O)ccc1O
InChIKey: VDOHBGQSFOWYTB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 408.49, ALogP 5.28, HBA 5, HBD 3, PSA 94.83, QED 0.31
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc3c(c1)C=CC(C)(C)O3)CC2=O
InChIKey: VSUQUSVBOASRIA-QHCPKHFHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.48, ALogP 5.79, HBA 4, HBD 1, PSA 55.76, QED 0.67
Compound (SMILES): CC(C)=CCc1c(O)ccc2c1O[C@H](c1ccc3c(c1)CC(O)C(C)(C)O3)CC2=O
InChIKey: FNDSFRGCKATTAY-NQCNTLBGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate as substrate
Measurement: IC50 = 52200 nM (pChEMBL 4.28000020980835)
Descriptors: MW 408.49, ALogP 4.68, HBA 5, HBD 2, PSA 75.99, QED 0.72
Compound (SMILES): O=C(CC12CC3CC(CC(C3)C1)C2)NOC(=O)Nc1ccc(F)cc1
InChIKey: OQUXDCPMNWVWSG-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum A Hall BoNT LC/A in human induced pluripotent stem cell-derived neurons assessed as inhibition of intracellular SNAP-25 cleavage after 8 hrs by Western blot analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.4, ALogP 4.01, HBA 3, HBD 2, PSA 67.43, QED 0.81
Compound (SMILES): COc1cc(NC(=O)ONC(=O)CC23CC4CC(CC(C4)C2)C3)cc(OC)c1
InChIKey: PAAYAHPOWBLRJB-UHFFFAOYSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum (strain Hall / ATCC 3502 / NCTC 13319 / Type A)
UniProt: P0DPI1
Assay: Inhibition of Clostridium botulinum A Hall BoNT LC/A in human induced pluripotent stem cell-derived neurons assessed as inhibition of intracellular SNAP-25 cleavage after 8 hrs by Western blot analysis
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 388.46, ALogP 3.89, HBA 5, HBD 2, PSA 85.89, QED 0.75
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCN1CCc3cc(OC)c(OC)cc3C1=O)CC2
InChIKey: WMABPBDYDMOPQK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum
Measurement: Ki = 2567 nM (pChEMBL 5.590000152587891)
Descriptors: MW 440.54, ALogP 3.17, HBA 6, HBD 0, PSA 60.47, QED 0.63
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCN1CCc3cc(F)ccc3C1=O)CC2
InChIKey: XLBOZNDKLBRNMR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum
Measurement: Ki = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 398.48, ALogP 3.29, HBA 4, HBD 0, PSA 42.01, QED 0.75
Compound (SMILES): COc1ccc2c(c1)CCN(CCCN1CCc3cc(OC)c(OC)cc3C1)C2=O
InChIKey: KWESVLHDFRAQRS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum
Measurement: Ki = 402 nM (pChEMBL 6.400000095367432)
Descriptors: MW 410.51, ALogP 3.16, HBA 5, HBD 0, PSA 51.24, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCN1CCc3cccc(OC)c3C1=O)CC2
InChIKey: YDOYQTVHPPJURS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum
Measurement: Ki = 1628 nM (pChEMBL 5.789999961853027)
Descriptors: MW 410.51, ALogP 3.16, HBA 5, HBD 0, PSA 51.24, QED 0.7
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCN1CCc3c(OCCF)cccc3C1=O)CC2
InChIKey: LXZHKHWPFHAUAJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Activity at human MDR1 expressed in MDCK cells assessed as Calcein-AM uptake after 30 mins by fluorescence assay
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.53, ALogP 3.5, HBA 5, HBD 0, PSA 51.24, QED 0.6
Compound (SMILES): COc1cc2c(cc1OC)CN(CCCN1CCc3c(OC)cccc3C1=O)CC2
InChIKey: LSSVCZYXGOGRMH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]-pentazocine from sigma 1 receptor in Dunkin guinea pig brain membranes without cerebellum
Measurement: Ki = 2435 nM (pChEMBL 5.610000133514404)
Descriptors: MW 410.51, ALogP 3.16, HBA 5, HBD 0, PSA 51.24, QED 0.7
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(Cc5ccc(Cl)cc5)c5ccccc54)CC3)CC2)ccn1
InChIKey: ZWVIFSPZUJVHGF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 559.11, ALogP 4.56, HBA 7, HBD 1, PSA 89.39, QED 0.37
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(Cc5ccccc5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: YQKOTNLRNQDUTM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 542.66, ALogP 4.04, HBA 7, HBD 1, PSA 89.39, QED 0.4
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)[nH]c5ccccc54)CC3)CC2)ccn1
InChIKey: KJAMWQZICMXSKB-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 434.54, ALogP 2.38, HBA 6, HBD 2, PSA 100.25, QED 0.66
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCCC(F)(F)F)c5ccccc54)CC3)CC2)ccn1
InChIKey: JVNKPOHWBICHOM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.62, ALogP 4.2, HBA 7, HBD 1, PSA 89.39, QED 0.48
Compound (SMILES): CC(c1ccc(Cl)c(Cl)c1)n1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccnc(N)c4)CC3)CC2)c2ccccc21
InChIKey: FPXHABRAFBDZTO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 607.59, ALogP 5.77, HBA 7, HBD 1, PSA 89.39, QED 0.3
Compound (SMILES): CC(c1ccc(-c2ccc(F)cc2)cc1)n1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccnc(N)c4)CC3)CC2)c2ccccc21
InChIKey: JMFRZCFVKSIBHG-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]-N-alpha-methyl histamine from histamine H3 receptor in guinea pig brain homogenates
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 632.78, ALogP 6.27, HBA 7, HBD 1, PSA 89.39, QED 0.23
Compound (SMILES): COCCn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccnc(N)c4)CC3)CC2)c2ccccc21
InChIKey: FYZINNJJPXURBD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 492.62, ALogP 2.5, HBA 8, HBD 1, PSA 98.62, QED 0.54
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCN5CCOCC5)c5ccccc54)CC3)CC2)ccn1
InChIKey: PVPHPEBVXPEONF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 547.7, ALogP 2.19, HBA 9, HBD 1, PSA 101.86, QED 0.48
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCN5CCOCC5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: KYGYDBWEUNNQKG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 565.69, ALogP 2.33, HBA 9, HBD 1, PSA 101.86, QED 0.47
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CCCC(F)(F)F)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: KODNBJZZDKPFDL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 562.61, ALogP 4.34, HBA 7, HBD 1, PSA 89.39, QED 0.43
Compound (SMILES): CC(C)Cn1c(=O)n(C2CCN(C(=O)C3CCN(Cc4ccnc(N)c4)CC3)CC2)c2ccc(F)cc21
InChIKey: TXRQOKKFUWBRKJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 508.64, ALogP 3.65, HBA 7, HBD 1, PSA 89.39, QED 0.55
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CC(F)(F)F)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: QWEGNKRBUGIZBY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 534.56, ALogP 3.56, HBA 7, HBD 1, PSA 89.39, QED 0.51
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CC5CC5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: KARTZJAENYQGIZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.63, ALogP 3.4, HBA 7, HBD 1, PSA 89.39, QED 0.55
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(C5CCCC5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: HYUUZONCAYJTHP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 520.65, ALogP 4.11, HBA 7, HBD 1, PSA 89.39, QED 0.55
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(CC5CCCCC5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: USFZHGOWALHXMB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 548.71, ALogP 4.58, HBA 7, HBD 1, PSA 89.39, QED 0.49
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ccc(F)c(F)c5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: OKCJFCOBXGHPBV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 564.61, ALogP 4.26, HBA 7, HBD 1, PSA 89.39, QED 0.39
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5cc(F)cc(F)c5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: PHYADSPDZPCYNR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 564.61, ALogP 4.26, HBA 7, HBD 1, PSA 89.39, QED 0.39
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ccccn5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: ILGIWHFMFHNSOO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 529.62, ALogP 3.38, HBA 8, HBD 1, PSA 102.28, QED 0.43
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5ncccn5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: ASYPSYLJDLVBFQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in electrically stimulated guinea pig ileum
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 530.61, ALogP 2.77, HBA 9, HBD 1, PSA 115.17, QED 0.42
Compound (SMILES): Nc1cc(CN2CCC(C(=O)N3CCC(n4c(=O)n(-c5cnccn5)c5cc(F)ccc54)CC3)CC2)ccn1
InChIKey: ZEYMAJZOUSDWDE-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 530.61, ALogP 2.77, HBA 9, HBD 1, PSA 115.17, QED 0.42
Compound (SMILES): CN1C(=O)C[C@@](C)(CCc2cccc(-c3ccccc3)c2)N=C1N.O=C(O)C(F)(F)F
InChIKey: CLVLASVJMSNKRY-VEIFNGETSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 321.42, ALogP 3.22, HBA 3, HBD 1, PSA 58.69, QED 0.94
Compound (SMILES): COc1cccc(-c2cccc(CC[C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.O=C(O)C(F)(F)F
InChIKey: HJKGAXLJRGOYJT-ZMBIFBSDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.45, ALogP 3.23, HBA 4, HBD 1, PSA 67.92, QED 0.9
Compound (SMILES): CN1C(=O)C[C@@](C)([C@@H]2C[C@H]2c2cccc(CCc3ccccc3)c2)N=C1N.O=C(O)C(F)(F)F
InChIKey: YRTXMTMVCLFETE-JOEGFDNXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.49, ALogP 3.51, HBA 3, HBD 1, PSA 58.69, QED 0.89
Compound (SMILES): CN1C(=O)C[C@@](C)([C@@H]2C[C@H]2c2cccc(/C=C/c3ccccc3)c2)N=C1N.O=C(O)C(F)(F)F
InChIKey: DPGMGYDWSKSUNU-LMMFALHLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 359.47, ALogP 3.9, HBA 3, HBD 1, PSA 58.69, QED 0.84
Compound (SMILES): CN1C(=O)C[C@@](C)([C@@H]2C[C@H]2c2cccc(-c3ccsc3)c2)N=C1N.O=C(O)C(F)(F)F
InChIKey: HXJXSFNWUJHEAR-YONMQPCQSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 339.46, ALogP 3.45, HBA 4, HBD 1, PSA 58.69, QED 0.93
Compound (SMILES): CN1C(=O)C[C@@](C)([C@@H]2C[C@H]2c2cccc(-c3cccnc3)c2)N=C1N.O=C(O)C(F)(F)F
InChIKey: NSOBEZRBPZPFLA-QYOIUNHHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 334.42, ALogP 2.79, HBA 4, HBD 1, PSA 71.58, QED 0.94
Compound (SMILES): CN1C(=O)C[C@@](C)([C@@H]2C[C@H]2c2cccc(-c3cccc(CO)c3)c2)N=C1N.O=C(O)C(F)(F)F
InChIKey: SSVKTQAJNDNGHT-IVQNGODSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 363.46, ALogP 2.88, HBA 4, HBD 2, PSA 78.92, QED 0.88
Compound (SMILES): CC(=O)Nc1cccc(-c2cccc([C@@H]3C[C@H]3[C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.O=C(O)C(F)(F)F
InChIKey: ZCBIYDXNKFMKDF-JOEGFDNXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 390.49, ALogP 3.35, HBA 4, HBD 2, PSA 87.79, QED 0.84
Compound (SMILES): CN1C(=O)C[C@@](C)([C@@H]2C[C@H]2c2cccc(-c3cccs3)c2)N=C1N.O=C(O)C(F)(F)F
InChIKey: HNMYWOLAXIWYDY-JYRFYKTESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.46, ALogP 3.45, HBA 4, HBD 1, PSA 58.69, QED 0.93
Compound (SMILES): CN1C(=O)C[C@@](C)([C@@H]2C[C@H]2c2cccc(-c3ccccc3)c2)N=C1N.O=C(O)C(F)(F)F
InChIKey: UVANSSGIUHVDSB-GGTCQWKLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 333.44, ALogP 3.39, HBA 3, HBD 1, PSA 58.69, QED 0.94
Compound (SMILES): COc1ccccc1-c1cccc([C@@H]2C[C@H]2[C@]2(C)CC(=O)N(C)C(N)=N2)c1.O=C(O)C(F)(F)F
InChIKey: HOINYAKZQIFIRK-HVAUNIHXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 363.46, ALogP 3.4, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): COc1cccc(-c2cccc([C@@H]3C[C@H]3[C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.O=C(O)C(F)(F)F
InChIKey: BRMKKLHSPTYYSL-IVQNGODSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 363.46, ALogP 3.4, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): COc1ccc(-c2cccc([C@@H]3C[C@H]3[C@]3(C)CC(=O)N(C)C(N)=N3)c2)cc1.O=C(O)C(F)(F)F
InChIKey: XXBLABJCHODNSE-IVQNGODSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 363.46, ALogP 3.4, HBA 4, HBD 1, PSA 67.92, QED 0.91
Compound (SMILES): CCCOc1cccc(-c2cccc([C@@H]3C[C@H]3[C@]3(C)CC(=O)N(C)C(N)=N3)c2)c1.O=C(O)C(F)(F)F
InChIKey: BMXDWIFTTOJSAB-FKMNGMTRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE1 expressed in Escherichia coli BL21(DE3) using Biotin-XSEVNLDAEFRHDSGC-Eu as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 391.52, ALogP 4.18, HBA 4, HBD 1, PSA 67.92, QED 0.8
Compound (SMILES): CN1C(=O)C[C@@](C)(CCc2ccccc2)N=C1N.O=C(O)C(F)(F)F
InChIKey: ZPTMMNXKBDAEFJ-PFEQFJNWSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to human recombinant BACE1 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry assay
Measurement: Kd = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 245.33, ALogP 1.55, HBA 3, HBD 1, PSA 58.69, QED 0.88
Compound (SMILES): CN1C(=O)C[C@@](C)([C@@H]2C[C@H]2c2ccccc2)N=C1N.O=C(O)C(F)(F)F
InChIKey: VIPUWRMLYGNACA-SAEKRPGTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Binding affinity to human recombinant BACE1 expressed in Escherichia coli BL21(DE3) by isothermal titration calorimetry assay
Measurement: Kd = 26800 nM (pChEMBL 4.570000171661377)
Descriptors: MW 257.34, ALogP 1.73, HBA 3, HBD 1, PSA 58.69, QED 0.88
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(Cl)cc4)nc32)cc1
InChIKey: YQVNLEYHEXIBNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 144.1 nM (pChEMBL 6.840000152587891)
Descriptors: MW 418.84, ALogP 3.7, HBA 7, HBD 2, PSA 101.8, QED 0.48
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(Cl)cc4)nc32)c1
InChIKey: NPYHVKHWRDSLAV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 418.84, ALogP 3.7, HBA 7, HBD 2, PSA 101.8, QED 0.48
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)cc1
InChIKey: CHFSRPYBDAIBQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 3456 nM (pChEMBL 5.460000038146973)
Descriptors: MW 469.51, ALogP 2.88, HBA 9, HBD 2, PSA 114.27, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCOCC5)cc4)nc32)c1
InChIKey: NXZQKEJXOSVRFZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 2.86 nM (pChEMBL 8.539999961853027)
Descriptors: MW 469.51, ALogP 2.88, HBA 9, HBD 2, PSA 114.27, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)cc1
InChIKey: DRGNKFXIAXKCCX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 691 nM (pChEMBL 6.159999847412109)
Descriptors: MW 482.55, ALogP 2.8, HBA 9, HBD 2, PSA 108.28, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)c1
InChIKey: JJQDZMPHVLCCFS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 482.55, ALogP 2.8, HBA 9, HBD 2, PSA 108.28, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCCCC5)cc4)nc32)c1
InChIKey: VJFSMDWEMFOWDK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 5.12 nM (pChEMBL 8.289999961853027)
Descriptors: MW 467.53, ALogP 4.03, HBA 8, HBD 2, PSA 105.04, QED 0.41
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCCC5)cc4)nc32)c1
InChIKey: HKNZEEWNPHTWIR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 4.96 nM (pChEMBL 8.300000190734863)
Descriptors: MW 453.51, ALogP 3.64, HBA 8, HBD 2, PSA 105.04, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N(CC)CC)cc4)nc32)c1
InChIKey: BIUVCZQWTOSTRS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 4.72 nM (pChEMBL 8.329999923706055)
Descriptors: MW 455.52, ALogP 3.89, HBA 8, HBD 2, PSA 105.04, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(NC(C)=O)cc4)nc32)c1
InChIKey: JIJDVLXBQGQRQM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 441.45, ALogP 3, HBA 8, HBD 3, PSA 130.9, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(C(N)=O)cc4)nc32)c1
InChIKey: JWNAINYXINYHML-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 427.42, ALogP 2.14, HBA 8, HBD 3, PSA 144.89, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc1
InChIKey: BMYBPXJXNNXUJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 512.57, ALogP 2.8, HBA 10, HBD 2, PSA 117.51, QED 0.36
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c1
InChIKey: YJAJTLZIWHYGPF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 512.57, ALogP 2.8, HBA 10, HBD 2, PSA 117.51, QED 0.36
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)c(C)nc3cnc(Nc4ccc(OC)cc4)nc32)cc1
InChIKey: WZUJQAJDFCNKQS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 35020 nM (pChEMBL 4.460000038146973)
Descriptors: MW 428.45, ALogP 3.36, HBA 8, HBD 2, PSA 111.03, QED 0.45
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)c(C)nc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIKey: FGPPXNCHKYRZCI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 428.45, ALogP 3.36, HBA 8, HBD 2, PSA 111.03, QED 0.45
Compound (SMILES): COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(N)cc4)c3n2)cc1
InChIKey: HJHJLSAFDLUSPN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human N-terminal GST-tagged FLT3 (564 to 993 residues) expressed in baculovirus expression system using peptide FAM-P2 as substrate incubated for 10 mins followed by substrate addition by mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 360.38, ALogP 2.51, HBA 8, HBD 2, PSA 107.95, QED 0.54
Compound (SMILES): COc1ccc(Nc2ncc3ncc(=O)n(-c4cccc(N)c4)c3n2)cc1
InChIKey: QKANEQHLFOWQRR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 21280 nM (pChEMBL 4.670000076293945)
Descriptors: MW 360.38, ALogP 2.51, HBA 8, HBD 2, PSA 107.95, QED 0.54
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(Nc4cccc(N)c4)nc32)cc1
InChIKey: FZEFYHUOKWGELA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 3836 nM (pChEMBL 5.420000076293945)
Descriptors: MW 360.38, ALogP 2.51, HBA 8, HBD 2, PSA 107.95, QED 0.54
Compound (SMILES): COc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(N)cc4)nc32)cc1
InChIKey: SUEFUBDCBOJENJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 6754 nM (pChEMBL 5.170000076293945)
Descriptors: MW 360.38, ALogP 2.51, HBA 8, HBD 2, PSA 107.95, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc3ncc(=O)n(-c4ccc(OC)cc4)c3n2)c1
InChIKey: ZZYRBJVUKKZJCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 = 5656 nM (pChEMBL 5.25)
Descriptors: MW 414.43, ALogP 3.05, HBA 8, HBD 2, PSA 111.03, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(OC)cc4)c3n2)cc1
InChIKey: YRFYHYFKPSFNSZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 70240 nM (pChEMBL 4.150000095367432)
Descriptors: MW 414.43, ALogP 3.05, HBA 8, HBD 2, PSA 111.03, QED 0.47
Compound (SMILES): C=CC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)cc1
InChIKey: BPENWXBDNSHEHD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 4802 nM (pChEMBL 5.320000171661377)
Descriptors: MW 414.43, ALogP 3.05, HBA 8, HBD 2, PSA 111.03, QED 0.47
Compound (SMILES): C=CC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIKey: BLWDOLCMBQDSMT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 414.43, ALogP 3.05, HBA 8, HBD 2, PSA 111.03, QED 0.47
Compound (SMILES): CCC(=O)Nc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)cc1
InChIKey: PUAZSJAPNIJEFA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.28, HBA 8, HBD 2, PSA 111.03, QED 0.5
Compound (SMILES): CCC(=O)Nc1cccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)c1
InChIKey: WFRGDRJJKWAQDS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: EGFR kinase assay: In vitro enzyme activity assay: wild-type and various mutants (T790M, L858R, L861Q, L858 R/T790M) EGFR, Z′-Lyte Kinase Assay Kit were purchased from Invitrogen. 10 concentration gradients, from 5.1×10−11 mol/L to 1.0×10−6 mol/L, were set for all of the compounds to be tested. Concentrations of different kinases were determined based on the optimization of experiment, and the corresponding concentrations were: EGFR (PV3872, Invitrogen) 0.287 μg/μL, EGFR-T790M (PV4803, Invitrogen) 0.174 μg/μL, EGFR-L858R (PV4128, Invitrogen) 0.054 μg/μL, EGFR-L858R/T790M (PV4879, Invitrogen) 0.055 μg/μL. Compounds were diluted for 3 times in DMSO from 5.1×10−9 M to 1×10−4 M. 4 μL of compound was dissolved in 96 μL of water, to give a 4× compound solution. 40 μM ATP was dissolved in 1.33× kinase buffer, and a kinase/peptide mixture comprising 2× kinase, 4 μM tyrosine and four peptides was prepared for use. 10 μL of kinase reaction system comprised 2.5 μL of compound solution, 5 μL of Kinase/peptide mixture, and 2.5 μL of ATP solution. 5 μL of phosphopeptide solution was used in place of kinase/peptide mixture as 100% phosphorylation control. 2.5 μL of 1.33× kinase buffer was used to replace ATP solution as 100% inhibition control, and 2.5 μL of 4% DMSO solution was used to replace compound solution as 0% inhibition control. After thoroughly mixing the solution within the plate, the plate was incubated at room temperature for 1.5 hours. 5 μL of DevelopmentSolution was added into each well, and then the plate was incubated at room temperature for another 1 hour, and non-phosphorylated peptide was cleaved within this period. Finally, the reaction was quenched by adding 5 μL of Stop Reagent. The Plate was measured with EnVision Multilabel Reader (Perkin Elmer). Experimental data were calculated by using GraphPad Prism version 4.0.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 3.28, HBA 8, HBD 2, PSA 111.03, QED 0.5
Compound (SMILES): C=CC(=O)Oc1ccc(-n2c(=O)cnc3cnc(Nc4ccc(OC)cc4)nc32)cc1
InChIKey: UFEYPVTVHUTYJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using Tyr 4 peptide as substrate after 1.5 hrs by FRET-based Z'-LYTE assay
Measurement: IC50 = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 415.41, ALogP 3.02, HBA 9, HBD 1, PSA 108.23, QED 0.29