lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1nccc(-c2ncn(Cc3ccc(C#N)cc3)c2-c2ccc(F)cc2)n1
InChIKey: YARGYVFOKPNGNC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 385.4, ALogP 4.07, HBA 6, HBD 0, PSA 76.62, QED 0.52
Compound (SMILES): NC(=O)c1cccc(Cn2cnc(-c3ccnc(N)n3)c2-c2ccc(F)cc2)c1
InChIKey: YEACRCHNIHTVAC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha MAPK expressed in Escherichia coli by radioisotopic protein kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 388.41, ALogP 2.88, HBA 6, HBD 2, PSA 112.71, QED 0.55
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CNCCO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: YKXFHTKMWYTWCK-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity of human PGE2 receptor expressed in CHOK1 cells assessed as inhibition of intracellular calcium mobilisation by FLIPR assay
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 471, ALogP 4.26, HBA 6, HBD 3, PSA 88.41, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(CN(CCO)CCO)cc2)nn1Cc1cc(Cl)ccc1OCC(C)C.Cl
InChIKey: RKGFMHSNOIZPFR-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity of human PGE2 receptor expressed in CHOK1 cells assessed as inhibition of intracellular calcium mobilisation by FLIPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 515.05, ALogP 3.97, HBA 7, HBD 3, PSA 99.85, QED 0.32
Compound (SMILES): N#Cc1ncc2cc(CNc3ccccc3)n(CCC3CCCCC3)c2n1
InChIKey: GRDSFPVSILXSFF-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 359.48, ALogP 4.89, HBA 5, HBD 1, PSA 66.53, QED 0.68
Compound (SMILES): CN(Cc1cc2cnc(C#N)nc2n1CCC1CCCCC1)c1ccccc1
InChIKey: AQIXEIGNFOLLPK-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.5, ALogP 4.91, HBA 5, HBD 0, PSA 57.74, QED 0.62
Compound (SMILES): N#Cc1ncc2cc(COc3ccccc3)n(CCC3CCCCC3)c2n1
InChIKey: WBNACPGGAULOOJ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 4.85, HBA 5, HBD 0, PSA 63.73, QED 0.63
Compound (SMILES): N#Cc1ncc2cc(COc3ccccn3)n(CCC3CCCCC3)c2n1
InChIKey: AQSMXTCYTUNCFB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 361.45, ALogP 4.25, HBA 6, HBD 0, PSA 76.62, QED 0.66
Compound (SMILES): N#Cc1ncc2cc(CSc3ccncc3)n(CCC3CCCCC3)c2n1
InChIKey: VMIIBGSXMXRAEG-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 377.52, ALogP 4.96, HBA 6, HBD 0, PSA 67.39, QED 0.57
Compound (SMILES): O=C(N[C@H]1CCN(Cc2ccc(OC3CCNCC3)c(Br)c2)C1)c1ccc(Cl)c(Cl)c1
InChIKey: SXVZDDYARZWATR-KRWDZBQOSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Antagonist activity at human recombinant urotensin 2 receptor expressed in HEK293 cells assessed as inhibition of urotensin 2-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 527.29, ALogP 4.89, HBA 4, HBD 2, PSA 53.6, QED 0.56
Compound (SMILES): CCNC(=O)SCC(=O)c1ccc(OC)cc1
InChIKey: NIRXGFABJVAPAH-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 253.32, ALogP 2.34, HBA 4, HBD 1, PSA 55.4, QED 0.82
Compound (SMILES): COc1ccc(C(=O)CSC(=S)SCCOc2ccccc2)cc1
InChIKey: UZQQTDOTLQIURV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 4570 nM (pChEMBL 5.340000152587891)
Descriptors: MW 378.54, ALogP 4.71, HBA 6, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): COc1ccc(C(=O)CSC(=S)SCCNC(C)=O)cc1
InChIKey: LZLNSVYYUNMJAV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 343.5, ALogP 2.77, HBA 6, HBD 1, PSA 55.4, QED 0.47
Compound (SMILES): COCCSC(=S)SCC(=O)c1ccc(OC)cc1
InChIKey: RPRDDMFAESDZSN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 316.47, ALogP 3.28, HBA 6, HBD 0, PSA 35.53, QED 0.44
Compound (SMILES): CCCC(=S)SCC(=O)c1ccc(NC(C)=O)cc1
InChIKey: DNEBYPSAEUCKGV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 expressed in HEK293 cells
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 295.43, ALogP 3.69, HBA 4, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1
InChIKey: WEFKYTFPJRTGKU-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 459.57, ALogP 4.42, HBA 4, HBD 2, PSA 61.44, QED 0.51
Compound (SMILES): CCC(=O)c1cccc(C(=O)NCc2ccc(F)c(-c3cccc(CN4CCN[C@@H](C)C4)c3)c2)c1
InChIKey: NAOXUXMOYDUMFJ-FQEVSTJZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 473.59, ALogP 4.81, HBA 4, HBD 2, PSA 61.44, QED 0.46
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(C#N)c4)ccc3F)c2)CCN1
InChIKey: ZBEWUYNNNHETOS-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 442.54, ALogP 4.09, HBA 4, HBD 2, PSA 68.16, QED 0.6
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CN5CCNCC5)c4)ccc3F)c2)CCN1
InChIKey: FTPFTSZCIOVABV-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 515.68, ALogP 3.62, HBA 5, HBD 3, PSA 59.64, QED 0.43
Compound (SMILES): CS(=O)(=O)Nc1ccc(OC[C@@H](O)CNCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GEFDXUZHLNJUMR-HNNXBMFYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]astemizole from human ERG expressed in HEK293 cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.36, ALogP 2.94, HBA 5, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)NCCNC)c21
InChIKey: RIIYKHQJSKRYKG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 330.35, ALogP 0.03, HBA 9, HBD 3, PSA 136.78, QED 0.54
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CC[C@@H](N)C3)c21
InChIKey: PHWHNHYZZNJPLB-MRVPVSSYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 342.36, ALogP 0.26, HBA 9, HBD 2, PSA 141.98, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)N3CCNCC3)c21
InChIKey: CUAJADFGIOFJQT-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 342.36, ALogP 0.13, HBA 9, HBD 2, PSA 127.99, QED 0.69
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CCCNC3)c21
InChIKey: GRMVBDUZCLNCGD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 356.39, ALogP 0.57, HBA 9, HBD 3, PSA 136.78, QED 0.62
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(OCC3CCNCC3)c21
InChIKey: FIFFDYNJQGROBO-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 343.39, ALogP 1.46, HBA 9, HBD 2, PSA 116.91, QED 0.71
Compound (SMILES): OC(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)(C(F)(F)F)C(F)(F)F
InChIKey: ICESJPMAGXLVST-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 439.4, ALogP 6.21, HBA 2, HBD 1, PSA 23.47, QED 0.46
Compound (SMILES): CS(=O)(=O)Oc1ccc(CNC(=O)CCCCCN2CCN(c3ccccc3-c3ccccc3)CC2)cc1
InChIKey: SAUWQAUYYQRKAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 535.71, ALogP 4.69, HBA 6, HBD 1, PSA 78.95, QED 0.27
Compound (SMILES): CC(C)c1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(OS(C)(=O)=O)cc2)CC1
InChIKey: JVGOJMPFDKELFD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 501.69, ALogP 4.15, HBA 6, HBD 1, PSA 78.95, QED 0.35
Compound (SMILES): COc1ccccc1N1CCN(CCCCCC(=O)NCc2ccc(OS(C)(=O)=O)cc2)CC1
InChIKey: NQNRCHXTCUMIPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human cloned 5HT1A receptor expressed in HEK293 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 489.64, ALogP 3.03, HBA 7, HBD 1, PSA 88.18, QED 0.36
Compound (SMILES): COc1ccc(Nc2nc(N3CCN(C)CC3)nc3ccccc23)c(OC)c1
InChIKey: MPJIOZBXWSKSNV-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.46, ALogP 3.14, HBA 7, HBD 1, PSA 62.75, QED 0.73
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)[C@@H](C)O)C(=O)O
InChIKey: WSIMGVDWHZEOAI-PREJHDKISA-N
Target: Disks large homolog 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P78352
Assay: Binding affinity to human PSD95 domain PDZ2 expressed in Escherichia coli BL21-DE3 by fluorescence polarization assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 462.46, ALogP -2.77, HBA 8, HBD 8, PSA 245.45, QED 0.13
Compound (SMILES): CNC1CN(c2nc(N)nc3c2CCCc2ccccc2-3)C1
InChIKey: ZXPVZPKWXXNARI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 295.39, ALogP 1.62, HBA 5, HBD 2, PSA 67.07, QED 0.88
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCc1ccc(F)cc1-2
InChIKey: ZKRHBPHZPPNOHI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 313.38, ALogP 1.76, HBA 5, HBD 2, PSA 67.07, QED 0.84
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCCCC2c1ccccc1
InChIKey: LTSQOGQDXSXTPV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q91ZY2
Assay: Antagonist activity at mouse histamine H4 receptor expressed in HEK293 cells assessed as inhibition of histamine-induced intracellular calcium elevation by FLIPR assay
Measurement: EC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 323.44, ALogP 2.33, HBA 5, HBD 2, PSA 67.07, QED 0.83
Compound (SMILES): O=C(NCC1CCN(Cc2ccc(Br)nc2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: MAGNLAOYHNLIFZ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 655 nM (pChEMBL 6.179999828338623)
Descriptors: MW 457.2, ALogP 4.79, HBA 3, HBD 1, PSA 45.23, QED 0.66
Compound (SMILES): CC(CC(C)(C)C)N1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: WBLJCYSHRXEKLJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2208 nM (pChEMBL 5.659999847412109)
Descriptors: MW 385.38, ALogP 5.26, HBA 2, HBD 1, PSA 32.34, QED 0.75
Compound (SMILES): CCC(C)C(C)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: LQGKZOUJIJEIKU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 883 nM (pChEMBL 6.050000190734863)
Descriptors: MW 385.38, ALogP 5.12, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: JVHZYELJAMTTHN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.35, ALogP 3.35, HBA 3, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CC(C)(C)OCCN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: AUXPOHZROHFDGA-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.35, ALogP 4.25, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CC(C)(C)CCN1CC[C@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1
InChIKey: HQZBFDAIHIKVRO-CXAGYDPISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4114 nM (pChEMBL 5.389999866485596)
Descriptors: MW 389.34, ALogP 4.82, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(C)(C)CCN1CC[C@@H](CNC(=O)c2cc(Cl)cc(Cl)c2)[C@H](F)C1
InChIKey: HQZBFDAIHIKVRO-SUMWQHHRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3034 nM (pChEMBL 5.519999980926514)
Descriptors: MW 389.34, ALogP 4.82, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): C[C@H]1CN(Cc2cccc(-c3cc(CNC(=O)c4cccc(CC5CCNCC5)c4)ccc3F)c2)CCN1
InChIKey: ZOZCBLGQKDOWFZ-QHCPKHFHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity at cloned muscarinic M1 receptor expressed in CHO cells assessed as acetylcholine-induced change in cytosolic calcium concentration by FLIPR assay
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 514.69, ALogP 4.76, HBA 4, HBD 3, PSA 56.4, QED 0.41
Compound (SMILES): CNc1ncnc2c1ncn2[C@@H]1SC[C@@H](O)[C@H]1O
InChIKey: GQUWGYPVJACEKV-VISXPRAWSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 267.31, ALogP -0.16, HBA 8, HBD 3, PSA 96.09, QED 0.7
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(F)c3)ncnc21
InChIKey: YDNYUMZDXCVVRT-AXAPSJFSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 361.4, ALogP 1.54, HBA 8, HBD 3, PSA 96.09, QED 0.65
Compound (SMILES): N[C@@H](Cn1c(=O)[nH]c(=O)c2cocc21)C(=O)O
InChIKey: CAXDSUJFJPXUEH-YFKPBYRVSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19491
Assay: Displacement of (R,S)-[5-methyl-3H]AMPA from rat recombinant flop iGluR2(R) expressed in Sf9 cells
Measurement: Ki = 43600 nM (pChEMBL 4.360000133514404)
Descriptors: MW 239.19, ALogP -1.31, HBA 6, HBD 3, PSA 131.32, QED 0.61
Compound (SMILES): CCn1c(-c2nonc2N)nc2cncc(C(=O)NC3CCNCC3)c21
InChIKey: LXUZPJDXRCSLIZ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of human AKT2
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 356.39, ALogP 0.57, HBA 9, HBD 3, PSA 136.78, QED 0.62
Compound (SMILES): CN(CCO/N=C1C(=C2/C(=O)Nc3cc(Br)ccc32)/Nc2ccccc2/1)CC(O)CO
InChIKey: RWKFWKPIQLFUQP-OQBIKMBDSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 T315I mutant (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 487.35, ALogP 2.24, HBA 7, HBD 4, PSA 106.42, QED 0.27
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1CO[C@H](c2ccccc2)CO1
InChIKey: FBLWRLZXMWQVMJ-XLIONFOSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1CO[C@@H](c2ccccc2)CO1
InChIKey: UWNHCVXSZHPSOC-YLJYHZDGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1CO[C@H](c2ccccc2)CO1
InChIKey: UWNHCVXSZHPSOC-XLIONFOSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): c1ccc(OCCNC[C@@H]2COC[C@@H](c3ccccc3)O2)cc1
InChIKey: ZUVHIOFWBBSJDZ-MOPGFXCFSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): c1ccc(OCCNC[C@@H]2COC[C@H](c3ccccc3)O2)cc1
InChIKey: ZUVHIOFWBBSJDZ-RTBURBONSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 313.4, ALogP 2.81, HBA 4, HBD 1, PSA 39.72, QED 0.8
Compound (SMILES): Cc1ccccc1-c1nncc2cc(-c3c(C)ccc4c(NC5CC5)noc34)ccc12
InChIKey: PQVHRPXGPBDRRS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.49, ALogP 6.3, HBA 5, HBD 1, PSA 63.84, QED 0.38
Compound (SMILES): Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1
InChIKey: BQZUAHKGFIUDFA-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 415.5, ALogP 4.55, HBA 7, HBD 1, PSA 76.31, QED 0.52
Compound (SMILES): Cc1ccc2c(N)nsc2c1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1
InChIKey: ZVSBBBUKPZBFMP-ZDUSSCGKSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.5, ALogP 4.02, HBA 7, HBD 1, PSA 77.16, QED 0.56
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2nc(NCCN3CCOCC3)ncc2c1
InChIKey: MNEXDVSJIUQQRH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 10.5 nM (pChEMBL 7.980000019073486)
Descriptors: MW 431.54, ALogP 3.24, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(NCCN3CCOCC3)nncc2c1
InChIKey: XNOPUGWJDVUCJD-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 5145 nM (pChEMBL 5.289999961853027)
Descriptors: MW 431.54, ALogP 3.24, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): O=C(/C=C/c1ccccc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
InChIKey: FMGDUGJTFOCWHU-NIXJXNPBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's method
Measurement: IC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 409.44, ALogP 2.7, HBA 6, HBD 1, PSA 83.09, QED 0.58
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2OC(=O)NCc1ccccc1
InChIKey: KOTODFHYMWRZSO-PQZWGWRUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's method
Measurement: IC50 = 60400 nM (pChEMBL 4.21999979019165)
Descriptors: MW 425.44, ALogP 2.41, HBA 7, HBD 2, PSA 103.32, QED 0.54
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIKey: FBIUXJHRENXOOS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1799 nM (pChEMBL 5.75)
Descriptors: MW 438.46, ALogP 5.6, HBA 2, HBD 1, PSA 32.34, QED 0.61
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: FTRIEQIYYMJWDS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1047 nM (pChEMBL 5.980000019073486)
Descriptors: MW 371.35, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.8
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)c2cccc(Cl)c2)CC1
InChIKey: DGCIYURXAGZZSS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4823 nM (pChEMBL 5.320000171661377)
Descriptors: MW 336.91, ALogP 4.22, HBA 2, HBD 1, PSA 32.34, QED 0.87
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Cl)c3)ncnc21
InChIKey: CKXSTCOOOXXOLA-AXAPSJFSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 377.86, ALogP 2.06, HBA 8, HBD 3, PSA 96.09, QED 0.64
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(Br)c3)ncnc21
InChIKey: YPCLFHBYRDLMJY-AXAPSJFSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 422.31, ALogP 2.17, HBA 8, HBD 3, PSA 96.09, QED 0.59
Compound (SMILES): O[C@@H]1[C@H](O)CS[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
InChIKey: IDVXTFYPPUNLDO-AXAPSJFSSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 469.31, ALogP 2.01, HBA 8, HBD 3, PSA 96.09, QED 0.5
Compound (SMILES): O=C1N=C(NC2CCCCC2)C2(CCN(Cc3ccccc3)CC2)N1c1cccc(F)c1
InChIKey: PLPAEWRELXZNRK-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as sAPPbeta levels by electrochemiluminescence assay
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 434.56, ALogP 5.12, HBA 3, HBD 1, PSA 47.94, QED 0.73
Compound (SMILES): CC(=O)Nc1ccc(N2C(=O)N=C(NC3CCCCC3)C23CCN(Cc2ccccc2)CC3)cc1
InChIKey: FPDCVNHEKYJTLH-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293 cells assessed as sAPPbeta levels by electrochemiluminescence assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 473.62, ALogP 4.94, HBA 4, HBD 2, PSA 77.04, QED 0.64
Compound (SMILES): COCCN1CCN(CCO/N=C2C(=C3/C(=O)Nc4cc(Br)ccc43)/Nc3ccccc3/2)CC1
InChIKey: HUDVRTTVWXVPMO-HLDOLBPXSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 T315I mutant (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 526.44, ALogP 3.22, HBA 7, HBD 2, PSA 78.43, QED 0.33
Compound (SMILES): O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\OCCN1CCN(CCOCCO)CC1
InChIKey: WFQCEVIDLOLEDG-UOLJZGQOSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of recombinant ABL1 T315I mutant (unknown origin) after 120 mins in presence of [33P]ATP
Measurement: IC50 = 5160 nM (pChEMBL 5.289999961853027)
Descriptors: MW 556.46, ALogP 2.59, HBA 8, HBD 3, PSA 98.66, QED 0.25
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COC[C@@H](c2ccccc2)O1
InChIKey: QZFPTSHPKIDPDG-XLIONFOSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COc1ccccc1OCCNC[C@@H]1COC[C@H](c2ccccc2)O1
InChIKey: QZFPTSHPKIDPDG-YLJYHZDGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 343.42, ALogP 2.82, HBA 5, HBD 1, PSA 48.95, QED 0.75
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COC[C@@H](c2ccccc2)O1
InChIKey: GEQVVCLGCINCDF-XLIONFOSSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): COc1cccc(OC)c1OCCNC[C@@H]1COC[C@H](c2ccccc2)O1
InChIKey: GEQVVCLGCINCDF-YLJYHZDGSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 373.45, ALogP 2.83, HBA 6, HBD 1, PSA 58.18, QED 0.68
Compound (SMILES): c1ccc(OCCNC[C@@H]2COC(c3ccccc3)(c3ccccc3)CO2)cc1
InChIKey: BQBVUOHGBBXQLG-XMMPIXPASA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenoceptor expressed in CHO cells
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 389.5, ALogP 4.01, HBA 4, HBD 1, PSA 39.72, QED 0.59
Compound (SMILES): CC(=O)N1CCN(c2nncc3cc(-c4c(C)ccc5c(NC6CC6)noc45)ccc23)[C@@H](C)C1
InChIKey: WMURFNLBNNBFQO-INIZCTEOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 456.55, ALogP 4.38, HBA 7, HBD 1, PSA 87.39, QED 0.49
Compound (SMILES): Cc1ccc2c(NC3CC3)noc2c1-c1ccc2c(NC(C)C)nncc2c1
InChIKey: DYSGCGRDHIJLBK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 373.46, ALogP 5.14, HBA 6, HBD 2, PSA 75.87, QED 0.5
Compound (SMILES): CCNc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(C)ccc12
InChIKey: KBVAYGZXOAZDKK-HNNXBMFYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 4.4, HBA 7, HBD 1, PSA 76.31, QED 0.54
Compound (SMILES): CNc1noc2c(-c3ccc4c(N5CCOC[C@@H]5C)nncc4c3)c(C)ccc12
InChIKey: RXQPWAXTLUQACC-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 389.46, ALogP 4.01, HBA 7, HBD 1, PSA 76.31, QED 0.57
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOCC3)nncc2c1
InChIKey: OZELIFLDRWQKKG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 3042 nM (pChEMBL 5.519999980926514)
Descriptors: MW 388.47, ALogP 3.33, HBA 5, HBD 1, PSA 67.35, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCOC[C@@H]3C)nncc2c1
InChIKey: OYVCLLCTQUHVCE-INIZCTEOSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 8553 nM (pChEMBL 5.070000171661377)
Descriptors: MW 402.5, ALogP 3.72, HBA 5, HBD 1, PSA 67.35, QED 0.72
Compound (SMILES): O=C(NC1CC1)c1cccc(-c2ccc3c(N4CCOCC4)nncc3c2)c1
InChIKey: KNLFQURAVAITLS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.44, ALogP 3.03, HBA 5, HBD 1, PSA 67.35, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(OC(C)C)nncc2c1
InChIKey: PRMZAUJLQXIACS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 1145 nM (pChEMBL 5.940000057220459)
Descriptors: MW 361.45, ALogP 4.28, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(O[C@@H](C)C(F)(F)F)nncc2c1
InChIKey: XANMCBRIKIVXBI-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 415.42, ALogP 4.83, HBA 4, HBD 1, PSA 64.11, QED 0.65
Compound (SMILES): O=C(NCc1ccccc1)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)C1CCCC1
InChIKey: UPLFPBDRBGHRQW-XMTFNYHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AchE by Ellman's method
Measurement: IC50 = 56300 nM (pChEMBL 4.25)
Descriptors: MW 375.42, ALogP 2.18, HBA 6, HBD 1, PSA 83.09, QED 0.79
Compound (SMILES): CC(C)NP(=O)(NC(C)C)OP(=O)(NC(C)C)NC(C)C
InChIKey: IOIMDJXKIMCMIG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuchE by Ellman's method
Measurement: IC50 = 733 nM (pChEMBL 6.130000114440918)
Descriptors: MW 342.36, ALogP 3.21, HBA 3, HBD 4, PSA 91.49, QED 0.45
Compound (SMILES): O=C(NCC1CCN(Cc2cccc(C(F)(F)F)c2)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: NWKDHMOLGIJQDW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 445.31, ALogP 5.65, HBA 2, HBD 1, PSA 32.34, QED 0.64
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)C2(c3ccc(F)cc3)CCCCC2)CC1
InChIKey: MAMUSVZGQPEVAS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 3674 nM (pChEMBL 5.429999828338623)
Descriptors: MW 402.6, ALogP 5.29, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CC(C)(C)CCN1CCC(CNC(=O)Cc2ccc(C(C)(C)C)cc2)CC1
InChIKey: OMPIDZKVPWOYTK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 1021 nM (pChEMBL 5.989999771118164)
Descriptors: MW 372.6, ALogP 4.79, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: YFAQEUSUZYCIKL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 2047 nM (pChEMBL 5.690000057220459)
Descriptors: MW 385.34, ALogP 4.05, HBA 3, HBD 1, PSA 49.41, QED 0.83
Compound (SMILES): CC(C)(C)C(O)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: AOZIWWIJQOHWMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4810 nM (pChEMBL 5.320000171661377)
Descriptors: MW 387.35, ALogP 3.84, HBA 3, HBD 2, PSA 52.57, QED 0.81
Compound (SMILES): CC(C)(C)C(F)CN1CCC(CNC(=O)c2cc(Cl)cc(Cl)c2)CC1
InChIKey: TYEIFASWDOAMRJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 4731 nM (pChEMBL 5.329999923706055)
Descriptors: MW 389.34, ALogP 4.82, HBA 2, HBD 1, PSA 32.34, QED 0.78
Compound (SMILES): Clc1ccc(CCC2(Cn3ccnc3)OCCO2)cc1
InChIKey: NPIOYRIZNLPLDH-UHFFFAOYSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of HO-2 in Sprague-Dawley albino rat brain microsomes assessed as reduction in bilirubin formation using hemin as substrate after 60 mins in presence of NADPH by biliverdin reductase enzyme coupled spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.77, ALogP 2.91, HBA 4, HBD 0, PSA 36.28, QED 0.85
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)C[C@@H](O)COc1ccc(NS(C)(=O)=O)cc1
InChIKey: BQBSHJUQVIWEFM-MRXNPFEDSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.38, ALogP 3.28, HBA 5, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccccc3)ncc(OCCCN)c21
InChIKey: OAYXVYXQZWJEBE-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 379.42, ALogP 2.48, HBA 9, HBD 2, PSA 130.9, QED 0.47
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccc[nH]3)ncc(OCCCN)c21
InChIKey: NXXSVEQIIURRGX-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 368.4, ALogP 1.81, HBA 9, HBD 3, PSA 146.69, QED 0.42
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3ccoc3)ncc(OCCCN)c21
InChIKey: SXRCGQAHDJRHJC-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 369.39, ALogP 2.07, HBA 10, HBD 2, PSA 144.04, QED 0.47
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cc[nH]c3)ncc(OCCCN)c21
InChIKey: BFFORFSCMCLHMJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 368.4, ALogP 1.81, HBA 9, HBD 3, PSA 146.69, QED 0.42
Compound (SMILES): CN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WPDYLZPHLQWKCW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.3, ALogP 4.64, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCN(Cc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: FXKCJMNHVGXENM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.38, ALogP 5.81, HBA 2, HBD 1, PSA 23.47, QED 0.59
Compound (SMILES): CCCCN(Cc1cccc(CCO)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: YGEIBYBALYPULP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 449.44, ALogP 5.34, HBA 3, HBD 2, PSA 43.7, QED 0.51
Compound (SMILES): CCCCN(Cc1ccccn1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ZFAPBUWDFPNGAU-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 406.37, ALogP 5.2, HBA 3, HBD 1, PSA 36.36, QED 0.64
Compound (SMILES): c1ccc(-c2ccccc2N2CCNCC2)cc1
InChIKey: RKRVRTJVCWZOQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human cloned 5HT1A receptor
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 238.33, ALogP 2.76, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CCN1CCCC1CNC(=O)c1cc2c(=O)n(C)c3ccccc3c2n1C
InChIKey: OMRGMEMGXQGGKE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 366.47, ALogP 2.24, HBA 5, HBD 1, PSA 59.27, QED 0.77
Compound (SMILES): COc1ncccc1-c1cc(N2CCN(C)CC2)nc(N)n1
InChIKey: YBGJKWMSOQBSDD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Agonist activity at rat histamine H4 receptor expressed in HEK293 cells coexpressing Gqi5 protein assessed as calcium flux by FLIPR assay
Measurement: EC50 = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 300.37, ALogP 0.88, HBA 7, HBD 1, PSA 80.4, QED 0.9
Compound (SMILES): CNC(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GWXXZRJKZRKCOK-MOROJQBDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 526.36, ALogP 1.12, HBA 9, HBD 4, PSA 125.19, QED 0.37
Compound (SMILES): C1=C(c2ccccc2)c2ccccc2OC12CCNCC2
InChIKey: AWYPHZMWGAOGIC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 277.37, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): Cc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YDXKUUFNKUXOBE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 291.39, ALogP 3.94, HBA 2, HBD 1, PSA 21.26, QED 0.86
Compound (SMILES): FC(F)(F)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: LWQXKZOHKORPRL-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG channel in HEK293 cells by voltage-clamp method
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 345.36, ALogP 4.65, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): COc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: LJIDXOGVDUDHSV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 307.39, ALogP 3.64, HBA 3, HBD 1, PSA 30.49, QED 0.92
Compound (SMILES): Oc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: OZOVJRMTVPPLSS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 293.37, ALogP 3.34, HBA 3, HBD 2, PSA 41.49, QED 0.85
Compound (SMILES): N#Cc1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: OZNMWGJECFCZKD-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor in CHO cells assessed as stimulation of [35S]GTPgammaS binding
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 302.38, ALogP 3.5, HBA 3, HBD 1, PSA 45.05, QED 0.88
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(-c3cn[nH]c3)ncc(OCCCN)c21
InChIKey: SFFXQQVPUQMHAP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 369.39, ALogP 1.2, HBA 10, HBD 3, PSA 159.58, QED 0.41
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC3CC3)ncc(OCCCN)c21
InChIKey: UBGKZPSSXPFLIM-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 1995 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.41, ALogP 1.57, HBA 9, HBD 2, PSA 130.9, QED 0.5
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CC(C)(C)O)ncc(OCCCN)c21
InChIKey: YSASGHSLMIIWAY-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: O75582
Assay: Inhibition of MSK1
Measurement: IC50 = 15850 nM (pChEMBL 4.800000190734863)
Descriptors: MW 385.43, ALogP 0.93, HBA 10, HBD 3, PSA 151.13, QED 0.42
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CCO)ncc(OCCCN)c21
InChIKey: LWLOLQIXHMFYND-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 357.37, ALogP 0.15, HBA 10, HBD 3, PSA 151.13, QED 0.41
Compound (SMILES): CCn1c(-c2nonc2N)nc2c(C#CCCO)ncc(OCCCN)c21
InChIKey: BNYVNKCEEQZWJL-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human recombinant ROCK1 expressed in Sf9 cells
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 371.4, ALogP 0.54, HBA 10, HBD 3, PSA 151.13, QED 0.4
Compound (SMILES): CCCCN(Cc1ccncc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: OHMHEOQEFHVRNC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.37, ALogP 5.2, HBA 3, HBD 1, PSA 36.36, QED 0.64
Compound (SMILES): CCCCN(Cc1ccccc1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: XGQYNNAEFXRDTB-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 421.38, ALogP 5.51, HBA 3, HBD 2, PSA 43.7, QED 0.58
Compound (SMILES): CCCCN(Cc1cccc(O)c1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: ACIHLXUCCJMZLS-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 421.38, ALogP 5.51, HBA 3, HBD 2, PSA 43.7, QED 0.58
Compound (SMILES): CCCCN(Cc1ccc(O)cc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: PZIHTPUCJUDWOV-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 421.38, ALogP 5.51, HBA 3, HBD 2, PSA 43.7, QED 0.58
Compound (SMILES): CCCCN(Cc1cccc(F)c1O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: UKJHXWDCHRPIEJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [N-methyl-3H]GW0438 from human biotinylated LXRbeta ligand binding domain
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 439.37, ALogP 5.65, HBA 3, HBD 2, PSA 43.7, QED 0.55
Compound (SMILES): Cc1cc(C(N)=O)cc(C)c1C[C@H](C)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: NLFXDTKFNGHPEX-UYGLSEIWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 687.8, ALogP 0.18, HBA 10, HBD 6, PSA 245.72, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](C)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)CNC1=O
InChIKey: QZNPCYHQZUARSO-UYGLSEIWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U69593 from kappa opioid receptor in guinea pig brain membrane
Measurement: Ki = 92.8 nM (pChEMBL 7.03000020980835)
Descriptors: MW 660.78, ALogP 0.79, HBA 10, HBD 6, PSA 222.86, QED 0.13