lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)c1
InChIKey: LIKZWSUAMNZHAE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to Histamine H2 receptor
Measurement: Ki = 9794 nM (pChEMBL 5.010000228881836)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1
InChIKey: GYKFQDQFKGGVKD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 2137 nM (pChEMBL 5.670000076293945)
Descriptors: MW 295.38, ALogP 1.96, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): COc1ccc(CN2C3C4C5CC6C7C5C3C7C2(O)C64)cc1OC
InChIKey: MGYAQEPRQTVZOM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 325.41, ALogP 1.96, HBA 4, HBD 1, PSA 41.93, QED 0.92
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccc2c(c1)OCO2
InChIKey: AVNYJOIRGGOFFW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor
Measurement: Ki = 1426 nM (pChEMBL 5.849999904632568)
Descriptors: MW 309.37, ALogP 1.68, HBA 4, HBD 1, PSA 41.93, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CC1CCCCC1
InChIKey: RRBNCHNWWUXYEM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 271.4, ALogP 2.33, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1ccccn1
InChIKey: ZUHLFYHHSNMSRE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to Histamine H3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 1.34, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1cccnc1
InChIKey: DCGVCGVBZDMLGR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from rat brain sigma1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 1.34, HBA 3, HBD 1, PSA 36.36, QED 0.88
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1ccccc1
InChIKey: FPHVMMXTLGSYHV-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 guinea pig brain
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 279.38, ALogP 1.99, HBA 2, HBD 1, PSA 23.47, QED 0.91
Compound (SMILES): COc1ccccc1CCN1C2C3C4CC5C6C4C2C6C1(O)C53
InChIKey: PSBBAGWMKGXQRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to 5-HT5A receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 2, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: APDHRPBYZBJBLT-UOTWZFQQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 400.6, ALogP 6.27, HBA 2, HBD 1, PSA 54.37, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5[nH]nc(C(=O)O)c5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FVKXYIVMWMROQV-PKGVXUIXSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 9270 nM (pChEMBL 5.03000020980835)
Descriptors: MW 468.64, ALogP 5.84, HBA 3, HBD 3, PSA 103.28, QED 0.47
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nc(N)sc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: JFWDJSDXZCZYLH-GSCIYCFQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 470.72, ALogP 6.54, HBA 5, HBD 1, PSA 65.21, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nc(N)sc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: GTEFGDLIHFJSEH-FKEQPXBVSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 5570 nM (pChEMBL 5.25)
Descriptors: MW 456.7, ALogP 6.46, HBA 4, HBD 2, PSA 76.21, QED 0.51
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nnsc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KNGZLVHEIUIMFK-GBDGOIJOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 39440 nM (pChEMBL 4.400000095367432)
Descriptors: MW 442.67, ALogP 6.27, HBA 4, HBD 1, PSA 63.08, QED 0.56
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nccnc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OOFYSPZYUJOYQA-XPURWXCWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 = 23780 nM (pChEMBL 4.619999885559082)
Descriptors: MW 436.64, ALogP 6.21, HBA 3, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nccnc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OMUUZLCJDQESQO-YAIXRDAESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 28220 nM (pChEMBL 4.550000190734863)
Descriptors: MW 450.67, ALogP 6.29, HBA 4, HBD 0, PSA 52.08, QED 0.4
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nc(N)ncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: MPKSWFPXCBKBGF-DOTGSZBPSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 3610 nM (pChEMBL 5.440000057220459)
Descriptors: MW 451.66, ALogP 5.79, HBA 4, HBD 2, PSA 89.1, QED 0.57
Compound (SMILES): CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5nc(N)ncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YJMAXBUIPHUSBS-CJSVCRSHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 479.71, ALogP 6.27, HBA 5, HBD 1, PSA 78.1, QED 0.4
Compound (SMILES): Cc1ncc2c(n1)C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)O)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: RZYKYTXZEFMVOT-BPJZVGOOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 450.67, ALogP 6.51, HBA 3, HBD 1, PSA 63.08, QED 0.53
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5ncncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SNPIDQIQOOGOCC-OFDXNXHYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 11650 nM (pChEMBL 4.929999828338623)
Descriptors: MW 436.64, ALogP 6.21, HBA 3, HBD 1, PSA 63.08, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5oncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: OLQVAPRYGCGUJW-XNWUTOGOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 9130 nM (pChEMBL 5.039999961853027)
Descriptors: MW 425.61, ALogP 6.4, HBA 3, HBD 1, PSA 63.33, QED 0.57
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5c(cnn5-c5ccccc5)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: RKKANVCCOGLUFB-DAMQFFQQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 = 22780 nM (pChEMBL 4.639999866485596)
Descriptors: MW 500.73, ALogP 7.6, HBA 3, HBD 1, PSA 55.12, QED 0.43
Compound (SMILES): C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: CJCDUPODHNHJOJ-XNWUTOGOSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP by para-nitrophenyl phosphate release assay
Measurement: IC50 = 19220 nM (pChEMBL 4.71999979019165)
Descriptors: MW 424.63, ALogP 6.14, HBA 2, HBD 2, PSA 65.98, QED 0.57
Compound (SMILES): CCOC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)c5[nH]ncc5C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: WDTCBOQKPTZNOG-GTRSIKQMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 19164 nM (pChEMBL 4.71999979019165)
Descriptors: MW 452.68, ALogP 6.62, HBA 3, HBD 1, PSA 54.98, QED 0.4
Compound (SMILES): COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C(C)(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: PPBPYGUCLBGWLZ-IBIBGPFUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B by para-nitrophenyl phosphate release assay
Measurement: IC50 = 13210 nM (pChEMBL 4.880000114440918)
Descriptors: MW 414.63, ALogP 6.36, HBA 3, HBD 0, PSA 43.37, QED 0.4
Compound (SMILES): CCNc1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: XJVVCHIFCFZYKV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 353.41, ALogP 2.83, HBA 8, HBD 1, PSA 81.93, QED 0.61
Compound (SMILES): CCN(C)c1ncnc2sc3c(=O)n(-c4ccc(OC)cc4)cnc3c12
InChIKey: PZECAZVVKYJHFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 367.43, ALogP 2.86, HBA 8, HBD 0, PSA 73.14, QED 0.55
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(NC5CC5)c43)c2=O)cc1
InChIKey: DBUMITZHDMTTNX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Antagonist activity at human mGluR5
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.42, ALogP 2.97, HBA 8, HBD 1, PSA 81.93, QED 0.6
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(N(C)C)c43)c2=O)cc1
InChIKey: FIYKKDYTSVKXEL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 353.41, ALogP 2.47, HBA 8, HBD 0, PSA 73.14, QED 0.56
Compound (SMILES): Cc1ccc(-n2cnc3c(sc4ncnc(N(C)C)c43)c2=O)cc1
InChIKey: QSUYWLBCUKQRND-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 337.41, ALogP 2.76, HBA 7, HBD 0, PSA 63.91, QED 0.56
Compound (SMILES): CN(C)c1ncnc2sc3c(=O)n(-c4ccc(OC(F)(F)F)cc4)cnc3c12
InChIKey: KTCJCDGOZKEUPM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 407.38, ALogP 3.36, HBA 8, HBD 0, PSA 73.14, QED 0.52
Compound (SMILES): CN(C)c1ncnc2sc3c(=O)n(-c4ccc(C(F)(F)F)cc4)cnc3c12
InChIKey: JQLWBDOGIMFIJS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 391.38, ALogP 3.48, HBA 7, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): CSc1ccc(-n2cnc3c(sc4ncnc(N(C)C)c43)c2=O)cc1
InChIKey: XJCYHMKHRQTZFD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 369.48, ALogP 3.18, HBA 8, HBD 0, PSA 63.91, QED 0.52
Compound (SMILES): CN(C)c1ncnc2sc3c(=O)n(C4CCCCC4)cnc3c12
InChIKey: DUHWKHAOHAPCIH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 329.43, ALogP 2.97, HBA 7, HBD 0, PSA 63.91, QED 0.72
Compound (SMILES): COc1ccc(-n2cnc3c(sc4ncnc(N(C)C)c43)c2=O)cn1
InChIKey: TZRKMUVCDFRYEQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Antagonist activity at human mGluR1
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.4, ALogP 1.86, HBA 9, HBD 0, PSA 86.03, QED 0.55
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: LVFMFLDRHODBJZ-UYRXBGFRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 expressed in insect cells using Ulight-CAGAGAIETDKEYYTVKD as substrate after 90 mins by LANCE method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 370.88, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCN2CCOCC2)cc1
InChIKey: GYYJOGKYMRDFFT-UYRXBGFRSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 expressed in insect cells using Ulight-CAGAGAIETDKEYYTVKD as substrate after 90 mins by LANCE method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 384.86, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: MPIHOJMBMIMKAJ-KMKOMSMNSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant LRRK2 G2019S mutant (unknown origin) using gamma-32P-ATP assessed as LRRKtide substrate phosphorylation level by autoradiography
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 429.5, ALogP 5.06, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCN(C)C
InChIKey: JUWUNGUBIMHNLC-YBEGLDIGSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of human recombinant FLT3 expressed in insect cells using Ulight-CAGAGAIETDKEYYTVKD as substrate after 90 mins by LANCE method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 372.85, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@H]1C[C@@H]2CC[C@H]1C2
InChIKey: IQHKHGHDPGFXAV-SUNKGSAMSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 359.46, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): CS(=O)(=O)NCc1nc2cnc3[nH]ccc3c2n1[C@@H]1C[C@H]2CC[C@@H]1C2
InChIKey: IQHKHGHDPGFXAV-MISXGVKJSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.46, ALogP 2.32, HBA 5, HBD 2, PSA 92.67, QED 0.75
Compound (SMILES): CCCc1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: SORLDFQQPMQIOG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 336.44, ALogP 3.42, HBA 5, HBD 1, PSA 73.53, QED 0.77
Compound (SMILES): N#CCCN1CCC(n2c(C3CC3)nc3cnc4[nH]ccc4c32)CC1
InChIKey: QHERSCPVQFHKJL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 334.43, ALogP 3.34, HBA 5, HBD 1, PSA 73.53, QED 0.79
Compound (SMILES): CC(C)c1nc2cnc3[nH]ccc3c2n1C1CCN(CCC#N)CC1
InChIKey: LGFNTUIVXVUUOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 kinase domain assessed as phosphorylation of N-terminal 5-carboxyfluorescein-tagged Val-Ala-Leu-Val-Asp-Gly-Tyr-Phe-Arg-Leu-Thr-Thr after 30 mins
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 336.44, ALogP 3.59, HBA 5, HBD 1, PSA 73.53, QED 0.79
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3ccc(F)cc3)n2C)n(C)c1=O
InChIKey: DPUJGWMNIZFOOP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 348.4, ALogP 1.44, HBA 7, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: FBZYJRSTXWTPBS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 5660 nM (pChEMBL 5.25)
Descriptors: MW 364.86, ALogP 1.96, HBA 7, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: QZIZIBVWLHMJMX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 409.31, ALogP 2.07, HBA 7, HBD 0, PSA 61.82, QED 0.62
Compound (SMILES): Cc1cccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: QAKWYEOOTHPAOY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 344.44, ALogP 1.61, HBA 7, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): COc1cccc(CCSc2nc3c(c(=O)n(C)c(=O)n3C)n2C)c1
InChIKey: KVNYVYMOJGOJRR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 360.44, ALogP 1.31, HBA 8, HBD 0, PSA 71.05, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc([S+]([O-])CCc3ccc(Br)cc3)n2C)n(C)c1=O
InChIKey: NVVHVVVKBKIYRD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 57300 nM (pChEMBL 4.239999771118164)
Descriptors: MW 425.31, ALogP 1.08, HBA 7, HBD 0, PSA 84.88, QED 0.59
Compound (SMILES): Cn1c(=O)c2c(nc(SCCCc3ccccc3)n2C)n(C)c1=O
InChIKey: AYQZKQHEXAMKFR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 344.44, ALogP 1.7, HBA 7, HBD 0, PSA 61.82, QED 0.52
Compound (SMILES): Cn1c(=O)c2c(nc(SCCCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: IZVRELZBGYVCCR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 708 nM (pChEMBL 6.150000095367432)
Descriptors: MW 378.89, ALogP 2.35, HBA 7, HBD 0, PSA 61.82, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc(SCCCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: OIMZSBPQQFCVRU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 3530 nM (pChEMBL 5.449999809265137)
Descriptors: MW 378.89, ALogP 2.35, HBA 7, HBD 0, PSA 61.82, QED 0.5
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: LQFJUZBJVUNYPM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 6430 nM (pChEMBL 5.190000057220459)
Descriptors: MW 350.83, ALogP 1.92, HBA 7, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(SCc3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: YVLONOZAJRPKTM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAO-A expressed in insect cell microsome assessed as 4-hydroxyquinoline formation using kynuramine as substrate after 20 mins by fluorescence spectrophotometry
Measurement: IC50 = 37900 nM (pChEMBL 4.420000076293945)
Descriptors: MW 395.28, ALogP 2.03, HBA 7, HBD 0, PSA 61.82, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc(SCCc3ccc(Cl)cc3)n2C)n(C)c1=O
InChIKey: LXNLGYHPWSMVIH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Competitive inhibition of human recombinant MAO-B expressed in insect cell microsome using kynuramine as substrate by Lineweaver-Burk plot analysis
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 364.86, ALogP 1.96, HBA 7, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4c(F)cccc4[N+](=O)[O-])cc3)c(=O)oc12.[Cl-]
InChIKey: SPDLJASKHWRJDH-HRNDJLQDSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 461.43, ALogP 4.08, HBA 6, HBD 0, PSA 103.53, QED 0.1
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4Cl)cc3)c(=O)oc12.[Cl-]
InChIKey: TWLQXEXVRXQRSW-RRABGKBLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 432.88, ALogP 4.69, HBA 4, HBD 0, PSA 60.39, QED 0.19
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(Cl)c4)cc3)c(=O)oc12.[Cl-]
InChIKey: HUPRKDTVGUFYQY-HRNDJLQDSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 432.88, ALogP 4.69, HBA 4, HBD 0, PSA 60.39, QED 0.19
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(Cl)c4Cl)cc3)c(=O)oc12.[Cl-]
InChIKey: XJTNVMBNXIEPKR-HRNDJLQDSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 467.33, ALogP 5.34, HBA 4, HBD 0, PSA 60.39, QED 0.17
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccc(Cl)c(Cl)c4)cc3)c(=O)oc12.[Cl-]
InChIKey: WRTGEBXSILTPOH-WVLIHFOGSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 467.33, ALogP 5.34, HBA 4, HBD 0, PSA 60.39, QED 0.17
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccccc4C)cc3)c(=O)oc12.[Cl-]
InChIKey: VLXPEDKTGQXQKI-ASTDGNLGSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 412.47, ALogP 4.34, HBA 4, HBD 0, PSA 60.39, QED 0.2
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(C)c4)cc3)c(=O)oc12.[Cl-]
InChIKey: VTGNBOXYVBCNBC-RRABGKBLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 412.47, ALogP 4.34, HBA 4, HBD 0, PSA 60.39, QED 0.2
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccc(C)cc4)cc3)c(=O)oc12.[Cl-]
InChIKey: HTMBOOOZDVXCOM-ASTDGNLGSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 412.47, ALogP 4.34, HBA 4, HBD 0, PSA 60.39, QED 0.2
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4cccc(C#N)c4)cc3)c(=O)oc12.[Br-]
InChIKey: OFBMURPUMTUCAC-HRNDJLQDSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 423.45, ALogP 3.91, HBA 5, HBD 0, PSA 84.18, QED 0.2
Compound (SMILES): COc1cccc2cc(C(=O)/C=C/c3cc[n+](Cc4ccc(CCl)cc4)cc3)c(=O)oc12.[Cl-]
InChIKey: RBQWZIUMSLMIEW-RRABGKBLSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 446.91, ALogP 4.77, HBA 4, HBD 0, PSA 60.39, QED 0.13
Compound (SMILES): COc1ccc(C[n+]2ccc(/C=C/C(=O)c3cc4cccc(OC)c4oc3=O)cc2)cc1.[Cl-]
InChIKey: PGOJIGWHIPMWNI-YGCVIUNWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 428.46, ALogP 4.04, HBA 5, HBD 0, PSA 69.62, QED 0.19
Compound (SMILES): O=C(/C=C/c1cc[n+](Cc2ccccc2F)cc1)c1cc2cc(Br)ccc2oc1=O.[Cl-]
InChIKey: DRGYNNCTJANFCF-GZOLSCHFSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 465.3, ALogP 4.93, HBA 3, HBD 0, PSA 51.16, QED 0.18
Compound (SMILES): O=C(/C=C/c1cc[n+](Cc2ccc(F)cc2)cc1)c1cc2cc(Br)ccc2oc1=O.[Cl-]
InChIKey: KYEAWXKBPRNQIQ-CDQVLDCRSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 465.3, ALogP 4.93, HBA 3, HBD 0, PSA 51.16, QED 0.18
Compound (SMILES): CC(=O)Nc1nc2ccccc2s1
InChIKey: RIYZWBJLPINWTC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) by [33P]-ATP filter binding kinase assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 192.24, ALogP 2.25, HBA 3, HBD 1, PSA 41.99, QED 0.75
Compound (SMILES): OCC1CCN(c2cccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: KBFXSDGXJYLEMW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 3, PSA 86.3, QED 0.42
Compound (SMILES): OCC1CCN(c2ccccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: ZORCKVZAICILEF-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.51, ALogP 5.31, HBA 5, HBD 3, PSA 73.41, QED 0.4
Compound (SMILES): OCC1CCN(c2ncccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: XGFBQNCOZRNUGL-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 3, PSA 86.3, QED 0.42
Compound (SMILES): OCC1CCN(c2cnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: OUNNTDMKBVTQFO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.5, ALogP 4.7, HBA 6, HBD 3, PSA 86.3, QED 0.42
Compound (SMILES): OCC1CCN(c2ncncc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: YXXAGTZFDNFVSI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 3, PSA 99.19, QED 0.44
Compound (SMILES): OCC1CCN(c2nnccc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: RLJLWNLTEFLAEE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 3, PSA 99.19, QED 0.44
Compound (SMILES): OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4[nH]3)cc2)CC1
InChIKey: YTLSBLNFLAKPIK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.49, ALogP 4.1, HBA 7, HBD 3, PSA 99.19, QED 0.44
Compound (SMILES): Cn1c(Nc2ccc(Oc3nccnc3N3CCC(CO)CC3)cc2)nc2ccccc21
InChIKey: INXUVXTYVWYKEQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 4.11, HBA 8, HBD 2, PSA 88.33, QED 0.48
Compound (SMILES): OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4o3)cc2)CC1
InChIKey: GSPPBEDIAJRJPI-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 4.36, HBA 8, HBD 2, PSA 96.54, QED 0.48
Compound (SMILES): OCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: WLRYRZNBAXGEKR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.54, ALogP 4.83, HBA 8, HBD 2, PSA 83.4, QED 0.45
Compound (SMILES): COCC1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: UQNGKGCQRCJBTD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.56, ALogP 5.49, HBA 8, HBD 1, PSA 72.4, QED 0.4
Compound (SMILES): CC(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: GNWKATFENPQMIQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.56, ALogP 5.22, HBA 8, HBD 2, PSA 83.4, QED 0.42
Compound (SMILES): CC(C)(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: ARBDZNDJQUKKDD-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.59, ALogP 5.61, HBA 8, HBD 2, PSA 83.4, QED 0.39
Compound (SMILES): CC(O)(C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1)C(F)(F)F
InChIKey: DXWVYUAWMGHOEQ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.56, ALogP 6.15, HBA 8, HBD 2, PSA 83.4, QED 0.32
Compound (SMILES): O=C(O)C1CCN(c2nccnc2Oc2ccc(Nc3nc4ccccc4s3)cc2)CC1
InChIKey: LTOLUCFUWWZXSN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.52, ALogP 4.92, HBA 8, HBD 2, PSA 100.47, QED 0.43
Compound (SMILES): CN(C)S(=O)(=O)c1c(O)c(O)c(O)c2c1CN(Cc1ccc(F)c(Cl)c1)C2=O
InChIKey: ZDODFLVJNKPLLD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 430.84, ALogP 2, HBA 6, HBD 3, PSA 118.38, QED 0.64
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2c(O)c(O)c3c(c2S(=O)(=O)N(C)C)CN(Cc2ccc(F)c(Cl)c2)C3=O)cc1
InChIKey: VQWGLYRTDQYVDL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 35200 nM (pChEMBL 4.449999809265137)
Descriptors: MW 598.07, ALogP 3.21, HBA 7, HBD 2, PSA 135.53, QED 0.4
Compound (SMILES): O=C1c2c(cc(O)c(O)c2O)CN1Cc1ccc(F)c(Cl)c1
InChIKey: BXVLAASPBZGLQH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase 3' processing activity using [32P]-labeled oligonucleotide a substrate after 30 mins by electrophoretic analysis
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 323.71, ALogP 2.75, HBA 4, HBD 3, PSA 81, QED 0.74
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(C)s2)c2ncn(C(C)C)c2n1
InChIKey: ILDBRYFIDOZLPN-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.51, ALogP 3.57, HBA 8, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(C)s2)c2ncn(C)c2n1
InChIKey: JCSMHYPJOXMPEO-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 346.46, ALogP 2.53, HBA 8, HBD 3, PSA 87.89, QED 0.61
Compound (SMILES): CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21
InChIKey: DPTXJOUVBMUSGY-CYBMUJFWSA-N
Target: Voltage-dependent P/Q-type calcium channel subunit alpha-1A (SINGLE PROTEIN), Homo sapiens
UniProt: O00555
Assay: Agonist activity at P/Q-type Cav2.1 expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 374.51, ALogP 3.4, HBA 8, HBD 3, PSA 87.89, QED 0.53
Compound (SMILES): CCCn1cnc2c(NCC3CC3)nc(N[C@H](CC)CO)nc21
InChIKey: GSKLSOCAAZJDKH-GFCCVEGCSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.43, ALogP 2.24, HBA 7, HBD 3, PSA 87.89, QED 0.66
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C)c2n1
InChIKey: JZNKOXKLAMPREP-CYBMUJFWSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Agonist activity at N-type Cav2.2 channel expressed in tsA201 cell assessed as calcium current by whole-cell patch clamp method
Measurement: EC50 > 70000 nM (pChEMBL 4.15500020980835)
Descriptors: MW 326.4, ALogP 2.16, HBA 7, HBD 3, PSA 87.89, QED 0.62
Compound (SMILES): CCCn1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21
InChIKey: LKXPLOHGQSEPEM-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.46, ALogP 3.03, HBA 7, HBD 3, PSA 87.89, QED 0.55
Compound (SMILES): CCCN(CCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: FAUOEZQOXBUMAX-CONSDPRKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human cloned dopamine D2 receptor expressed in CHO cells by [35S]GTP gammaS binding assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 534.83, ALogP 7.67, HBA 4, HBD 2, PSA 46.94, QED 0.22
Compound (SMILES): CCCN(CCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: SQYZBSPQNGOKJY-ACHIHNKUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human cloned dopamine D2 receptor expressed in CHO cells by [35S]GTP gammaS binding assay
Measurement: EC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 548.86, ALogP 8.06, HBA 4, HBD 2, PSA 46.94, QED 0.2
Compound (SMILES): CCCN(CCCCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: ZXPLFBMDBNQTIP-HEVIKAOCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 576.91, ALogP 8.84, HBA 4, HBD 2, PSA 46.94, QED 0.16
Compound (SMILES): CCCN(CCCCCCCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: YOHFJNHKEUZNTC-ZPGRZCPFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 604.96, ALogP 9.62, HBA 4, HBD 2, PSA 46.94, QED 0.14
Compound (SMILES): CCCCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1
InChIKey: WFWBTUDCRNGUJQ-FQEVSTJZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 331.54, ALogP 5.71, HBA 2, HBD 1, PSA 23.47, QED 0.52
Compound (SMILES): CCCN(CCCCCCCCCc1ccccc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: HVFVTDPHUINJDO-SANMLTNESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 407.64, ALogP 6.93, HBA 2, HBD 1, PSA 23.47, QED 0.36
Compound (SMILES): CCCN(CCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: DTBWPACMEMXXSN-ZEQRLZLVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.64, ALogP 4.94, HBA 4, HBD 2, PSA 46.94, QED 0.58
Compound (SMILES): CCCN(CCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: IXVCYXLRBYFANX-UIOOFZCWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 464.69, ALogP 5.72, HBA 4, HBD 2, PSA 46.94, QED 0.42
Compound (SMILES): CCCN(CCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: VVGHVCRBPYKJEP-SVBPBHIXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 478.72, ALogP 6.11, HBA 4, HBD 2, PSA 46.94, QED 0.36
Compound (SMILES): CCCN(CCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: VXMCESXCRDMCQJ-NSOVKSMOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 492.75, ALogP 6.5, HBA 4, HBD 2, PSA 46.94, QED 0.31
Compound (SMILES): CCCN(CCCCCCCN(CCC)[C@H]1CCc2c(O)cccc2C1)[C@H]1CCc2c(O)cccc2C1
InChIKey: CIDCPLKTGCFTOZ-VMPREFPWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat cloned dopamine D2L receptor expressed in HEK-293 cells by competition binding assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 506.78, ALogP 6.89, HBA 4, HBD 2, PSA 46.94, QED 0.27
Compound (SMILES): CN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: INOASWZOZPQAQM-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 548.69, ALogP 6.29, HBA 7, HBD 3, PSA 121.62, QED 0.33
Compound (SMILES): CCN1C(C)(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC1(C)C
InChIKey: JVCWPUFNLFSKFS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 562.72, ALogP 6.68, HBA 7, HBD 3, PSA 121.62, QED 0.29
Compound (SMILES): CC1(C)CC(Oc2ccc(C(=O)Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)nc2)CC(C)(C)N1
InChIKey: PBNPHBXRMOAALS-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Binding affinity to CSF1R expressed in HEK-293 cells after 1 hr
Measurement: Kd = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 534.66, ALogP 5.95, HBA 7, HBD 4, PSA 130.41, QED 0.31
Compound (SMILES): CC[C@@H](C)N([11CH3])C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey: RAVIZVQZGXBOQO-NIQXDKTISA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity to rat TSPO receptor assessed as inhibition constant
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 352.87, ALogP 5.43, HBA 2, HBD 0, PSA 33.2, QED 0.63
Compound (SMILES): c1cc([C@H]2C[C@@H](CN3CCOCC3)C2)ccc1CN1CCCC1
InChIKey: BDXDCBULHQLRER-PUZFROQSSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 3.548 nM (pChEMBL 8.449999809265137)
Descriptors: MW 314.47, ALogP 3.11, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): c1cnc(OC[C@H]2C[C@H](c3ccc(CN4CCCC4)cc3)C2)nc1
InChIKey: GRHRNWSXMRDJHN-UAPYVXQJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 323.44, ALogP 3.65, HBA 4, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): CC(=O)N(C)C[C@H]1C[C@H](c2ccc(CN3CCCC3)c(Cl)c2)C1
InChIKey: LQOGSAVOXSCLHL-RZDIXWSQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 334.89, ALogP 3.91, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCN(C)C(=O)[C@H]1C[C@@H](c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: YMADPMQZDGZXGA-CALCHBBNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 20.42 nM (pChEMBL 7.690000057220459)
Descriptors: MW 318.44, ALogP 3.39, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CC(C)CNC(=O)[C@H]1C[C@@](F)(c2ccc(CN3CCCC3)c(F)c2)C1
InChIKey: DJRDLCHHQYHQQK-UKIBZPOASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Antagonist activity at rat histamine H3 receptor expressed in human HEK293 cells assessed as inhibition of forskolin-induced cAMP release pretreated 10 mins prior forskolin stimulation measured after 4.5 hrs by spectrofluorimetric analysis
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 350.45, ALogP 3.77, HBA 2, HBD 1, PSA 32.34, QED 0.85