lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Oc1ccc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)cc1
InChIKey: RVMISEPCRDAPNU-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 464.55, ALogP 3.34, HBA 10, HBD 2, PSA 97.56, QED 0.35
Compound (SMILES): c1cn(-c2nsc(N(CCCNCc3ccc4c(c3)OCO4)Cc3ccc4occc4c3)n2)cn1
InChIKey: OPZUSPWPWXFPQX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.57, ALogP 4.39, HBA 10, HBD 1, PSA 90.47, QED 0.29
Compound (SMILES): CN(C)c1ccc(CN(CCCNCc2ccc3c(c2)OCO3)c2nc(-n3ccnc3)ns2)cc1
InChIKey: SCIJRYLIFPTODE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibition of human eNOS expressed in HEK293 cells assessed as inhibition A23187-induced nitric oxide production incubated for 24 hrs measured after 18 hrs of A23187 challenge by 2,3-diaminonaphthalene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491.62, ALogP 3.71, HBA 10, HBD 1, PSA 80.57, QED 0.32
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccc(Cl)c(Cl)c1
InChIKey: RSWZFAPYKOARNG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 330.17, ALogP 4.38, HBA 4, HBD 0, PSA 80.6, QED 0.72
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(c1ccccc1)C(F)(F)F
InChIKey: HALXLBYMOUPGRG-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 315.25, ALogP 3.62, HBA 4, HBD 0, PSA 80.6, QED 0.74
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC12CCCCC2
InChIKey: DRCMOBXYYPJOSY-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 239.28, ALogP 2.86, HBA 4, HBD 0, PSA 80.6, QED 0.61
Compound (SMILES): CC1=C(C#N)C(=C(C#N)C#N)OC1(C)C
InChIKey: FLMBQNOAWLPZPJ-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 17100 nM (pChEMBL 4.769999980926514)
Descriptors: MW 199.21, ALogP 1.94, HBA 4, HBD 0, PSA 80.6, QED 0.56
Compound (SMILES): CCCCCCc1c(C(=O)O)sc2ccsc12
InChIKey: MUTOZPCYGLLBNK-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 268.4, ALogP 4.78, HBA 3, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): CCCCCCc1csc2cc(C(=O)O)sc12
InChIKey: UFISGCZAXADFTA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 268.4, ALogP 4.78, HBA 3, HBD 1, PSA 37.3, QED 0.77
Compound (SMILES): Cc1csc2c1sc1cc(C(=O)O)sc12
InChIKey: RMXAUUNISHIARO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 254.36, ALogP 4.18, HBA 4, HBD 1, PSA 37.3, QED 0.71
Compound (SMILES): Cc1c(C(=O)O)sc2c(Br)csc12
InChIKey: QQAXFGQFKBDJMX-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 277.16, ALogP 3.73, HBA 3, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIKey: ROIRRXSSPDWUDS-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 1460 nM (pChEMBL 5.840000152587891)
Descriptors: MW 375.35, ALogP 6.33, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CCCCCCCCCCCc1c(C(=O)O)sc2c(Br)csc12
InChIKey: QPPRWJDMLFTECO-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells after 1 hr by dynamic mass redistribution assay
Measurement: EC50 = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.43, ALogP 7.5, HBA 3, HBD 1, PSA 37.3, QED 0.38
Compound (SMILES): CCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(O)c(OC)c3)n[nH]2)cc1OC
InChIKey: JDPMFNCGWIHFRK-JMQWPVDRSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Binding affinity to PKCtheta C1B subdomain after 1 hr by fluorescence quenching analysis
Measurement: EC50 = 15840 nM (pChEMBL 4.800000190734863)
Descriptors: MW 420.51, ALogP 5.65, HBA 5, HBD 2, PSA 76.6, QED 0.41
Compound (SMILES): CCCCOc1ccc(/C=C/c2cc(/C=C/c3ccc(OCCCC)c(OC)c3)on2)cc1OC
InChIKey: UGPWUOALKSHHAY-UTLPMFLDSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Binding affinity to PKCtheta C1B subdomain after 1 hr by fluorescence quenching analysis
Measurement: EC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 477.6, ALogP 7.39, HBA 6, HBD 0, PSA 62.95, QED 0.23
Compound (SMILES): CCC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: NZHJHYYMLWBZAI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 467.05, ALogP 5.52, HBA 3, HBD 0, PSA 40.62, QED 0.5
Compound (SMILES): CCCC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: FIXYNOHWROJUQQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 481.08, ALogP 5.91, HBA 3, HBD 0, PSA 40.62, QED 0.44
Compound (SMILES): O=C(CCCN1CCC(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)CCN(C(=O)C1CC1)CC2
InChIKey: YYDVYANRNHFNIC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 479.06, ALogP 5.52, HBA 3, HBD 0, PSA 40.62, QED 0.49
Compound (SMILES): CCCCC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: MAOBSGZTBSXHQB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 495.11, ALogP 6.3, HBA 3, HBD 0, PSA 40.62, QED 0.38
Compound (SMILES): CS(=O)(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: PSWKECDRCXIRBL-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 489.08, ALogP 4.54, HBA 4, HBD 0, PSA 57.69, QED 0.54
Compound (SMILES): CCS(=O)(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2CC1
InChIKey: LOMPVSFLJSMAAD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 503.11, ALogP 4.93, HBA 4, HBD 0, PSA 57.69, QED 0.48
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1cccc(Br)n1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: LEESYDIUWLXOSV-DXCLHELWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-IPT from DAT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 86.7 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.77, ALogP 4.7, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccc(Br)nc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DAXFTWVNVGRVQC-AFNJWWOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-IPT from DAT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 434.77, ALogP 4.7, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1ccnc(Br)c1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DGHITSOFNGOFOI-AFNJWWOFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-IPT from DAT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 434.77, ALogP 4.7, HBA 3, HBD 1, PSA 45.23, QED 0.71
Compound (SMILES): CN1C2CCC1[C@@H](C(=O)Nc1cccc(F)n1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: SKIKZARVXIZUJL-DXCLHELWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-IPT from DAT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 373.86, ALogP 4.08, HBA 3, HBD 1, PSA 45.23, QED 0.82
Compound (SMILES): CN1C2CCC1[C@@H](CNc1cccc(Br)n1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: RZDYKEZBUSRGJW-UMQBVGHOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-IPT from DAT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 420.78, ALogP 5.18, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CN1C2CCC1[C@@H](CNc1ccc(Br)nc1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: CSQWTWVZSNGFRN-IAFLDTSXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-IPT from DAT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 420.78, ALogP 5.18, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CN1C2CCC1[C@@H](CNc1ccnc(Br)c1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: DZCYWZREDUKUMT-IAFLDTSXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-IPT from DAT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 420.78, ALogP 5.18, HBA 3, HBD 1, PSA 28.16, QED 0.69
Compound (SMILES): CN1C2CCC1[C@@H](CNc1cccc(F)n1)[C@@H](c1ccc(Cl)cc1)C2
InChIKey: QWGVIOYTQRTWPO-UMQBVGHOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]-IPT from DAT transfected in pig LLC-PK1 cells by radioligand competition binding assay
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 359.88, ALogP 4.55, HBA 3, HBD 1, PSA 28.16, QED 0.81
Compound (SMILES): [N-]=[N+]=NCc1cc(N=[N+]=[N-])cc(C(=O)Nc2ccc(-c3cc(C(=O)NCCCCCCC(=O)NO)no3)cc2)c1
InChIKey: CRPIWCWIMAOUCX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 82.2 nM (pChEMBL 7.079999923706055)
Descriptors: MW 546.55, ALogP 5.53, HBA 8, HBD 4, PSA 231.08, QED 0.05
Compound (SMILES): [N-]=[N+]=NCc1cc(Cn2cc(NC(=O)CCCCCCC(=O)NO)cn2)cc(N=[N+]=[N-])c1
InChIKey: IGNPXOQRVRXSKJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using fluorophore-conjugated substrate Boc-L-Lys(Ac)-AMC after 60 mins
Measurement: IC50 = 99.1 nM (pChEMBL 7)
Descriptors: MW 440.47, ALogP 4.47, HBA 7, HBD 3, PSA 193.77, QED 0.1
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(N4CCN(Cc5ccncc5)CC4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: GHYIOUMBYNIERQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 589.1, ALogP 5.61, HBA 7, HBD 1, PSA 91.32, QED 0.25
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(-c4cccnc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: RTXWPOABAGXULX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 490.95, ALogP 5.95, HBA 5, HBD 1, PSA 84.84, QED 0.31
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccncc4)c3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: LHLRTOZIMJUPET-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 490.95, ALogP 5.95, HBA 5, HBD 1, PSA 84.84, QED 0.31
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(NCCN4CCOCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: DDYGLALBILACTA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 543.02, ALogP 4.03, HBA 8, HBD 2, PSA 109.34, QED 0.32
Compound (SMILES): CC(C)N1CCN(c2cnc3ccc(-c4cnc(Cl)c(NS(=O)(=O)c5ccc(F)cc5)c4)cc3n2)CC1
InChIKey: MVPHPMFJESRQLE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 541.05, ALogP 4.82, HBA 7, HBD 1, PSA 91.32, QED 0.35
Compound (SMILES): O=S(=O)(Nc1cc(-c2ccc3ncc(N4CCOCC4)nc3c2)cnc1Cl)c1ccc(F)cc1
InChIKey: YKIWXNATSYCOKT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated Akt phosphorylation at Ser 473 in human U87MG cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 499.96, ALogP 4.12, HBA 7, HBD 1, PSA 97.31, QED 0.41
Compound (SMILES): Cl.O=C(CCc1ccccc1)c1ccccc1OCC(O)CN1CCC(c2ccccc2)CC1
InChIKey: IHJPRWYCRBWGGD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human cloned Nav1.5 channel expressed in chinese hamster CHO cells assessed as phasic inhibition after 5 mins by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 443.59, ALogP 5.12, HBA 4, HBD 1, PSA 49.77, QED 0.44
Compound (SMILES): Cc1ccc(N2CCN(CC(O)COc3ccccc3C(=O)CCc3ccccc3)CC2)cc1.Cl
InChIKey: JVZSQIMZZQMQGM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human cloned Nav1.5 channel expressed in chinese hamster CHO cells assessed as phasic inhibition after 5 mins by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 458.6, ALogP 4.37, HBA 5, HBD 1, PSA 53.01, QED 0.46
Compound (SMILES): CC(=O)N1CCc2ccc(C(=O)CCCN3CCC(c4ccc(Cl)cc4)CC3)cc2C1
InChIKey: UDQZYDOXQICQED-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at human MCHR1 expressed in CHO cells assessed as inhibition of MCH-stimulated arachidonic acid release
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 439, ALogP 5.09, HBA 3, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CC1(C)CC[C@]2(C(N)=O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: SRGYXSUXXOCSCI-LLICELPBSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: IC50 = 34150 nM (pChEMBL 4.46999979019165)
Descriptors: MW 471.73, ALogP 5.61, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): Cc1cc(C(=O)O)nn1Cc1cc(Cl)cc2cc(C(C)C)oc12
InChIKey: MJUSLUQFEHEIHA-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Antagonist activity at human recombinant EP3 receptor expressed in CHO-K1 cells assessed as inhibition of PGE2-mediated intracellular calcium mobilization by FLIPR method
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 332.79, ALogP 4.46, HBA 4, HBD 1, PSA 68.26, QED 0.77
Compound (SMILES): CN[C@@H]1CCN(c2nc(N)nc3c2oc2ncc(Cl)cc23)C1
InChIKey: QCLILBHBGZEDKK-MRVPVSSYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.77, ALogP 1.8, HBA 7, HBD 2, PSA 93.1, QED 0.74
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3cc4cc(Cl)ccc4[nH]3)C[C@@H]2C1
InChIKey: AFYTUNVHZHRXLZ-TXEJJXNPSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 303.79, ALogP 2.45, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4cc(F)ccc4[nH]3)C[C@@H]2C1
InChIKey: IVGCLIOMMNYKHZ-AOOOYVTPSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from full length human H4R expressed in HEK293 cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 288.33, ALogP 1.34, HBA 3, HBD 1, PSA 52.23, QED 0.86
Compound (SMILES): CN1C[C@@H]2CN(C(=O)c3nc4cc(F)c(F)cc4[nH]3)C[C@@H]2C1
InChIKey: KWTJQJSBJGKFFU-DTORHVGOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from full length human H4R expressed in HEK293 cells
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 306.32, ALogP 1.47, HBA 3, HBD 1, PSA 52.23, QED 0.87
Compound (SMILES): CN1C[C@@H]2CN(C(=N)c3nc4cc(F)c(F)cc4[nH]3)C[C@@H]2C1
InChIKey: KPNXFEQRRQVTRX-DTORHVGOSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 3090 nM (pChEMBL 5.510000228881836)
Descriptors: MW 305.33, ALogP 1.66, HBA 3, HBD 2, PSA 59.01, QED 0.62
Compound (SMILES): Cl.O=C(CCc1ccccc1)c1cc(F)ccc1OCC(O)CN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIKey: IGVPKUYUKHLLJD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human cloned Nav1.5 channel expressed in chinese hamster CHO cells assessed as phasic inhibition after 5 mins by patch clamp assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 552.69, ALogP 5.79, HBA 5, HBD 1, PSA 53.01, QED 0.23
Compound (SMILES): c1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)cc1
InChIKey: SUWUBTVCKQZMPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presence of 90 uM [ATP]
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 338.37, ALogP 4.31, HBA 5, HBD 2, PSA 79.38, QED 0.48
Compound (SMILES): Clc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WNOHFJIMKSDPHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presence of 90 uM [ATP]
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 372.82, ALogP 4.97, HBA 5, HBD 2, PSA 79.38, QED 0.44
Compound (SMILES): Fc1ccccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: IFKCLLHUGZYAPV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presence of 90 uM [ATP]
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.36, ALogP 4.45, HBA 5, HBD 2, PSA 79.38, QED 0.47
Compound (SMILES): Oc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(Cl)c1
InChIKey: RRCCIDQPUXDUMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presence of 90 uM [ATP]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.82, ALogP 4.67, HBA 6, HBD 3, PSA 99.61, QED 0.31
Compound (SMILES): Clc1cc(OCCN2CCOCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: SHYCQJRIHDQKDV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presence of 90 uM [ATP]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 501.98, ALogP 4.68, HBA 8, HBD 2, PSA 101.08, QED 0.31
Compound (SMILES): CN1CCN(c2ccc(Nc3nc4c(-c5nnc[nH]5)cccc4c4cnccc34)c(Cl)c2)CC1
InChIKey: QOXRIMBHHVXCFG-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 470.97, ALogP 4.72, HBA 7, HBD 2, PSA 85.86, QED 0.37
Compound (SMILES): O=C(NCCNc1nccc(-c2c(-c3cccc(O)c3)nc3sccn23)n1)c1ccccc1
InChIKey: LFYPPNJBUXJRMO-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of RAF (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.53, ALogP 4.07, HBA 8, HBD 3, PSA 104.44, QED 0.32
Compound (SMILES): CC(C)(C)CCNc1cc(N[C@H]2CCNC2)ncn1
InChIKey: ZELKFGCESYLZNT-NSHDSACASA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at histamine H3 receptor
Measurement: Ki = 8220 nM (pChEMBL 5.079999923706055)
Descriptors: MW 263.39, ALogP 2.1, HBA 5, HBD 3, PSA 61.87, QED 0.76
Compound (SMILES): CN1CCN(c2cc(NCCC(C)(C)C)ncn2)CC1
InChIKey: DLKAQKCVCFAVIS-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at human histamine H4 receptor by functional assay
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 277.42, ALogP 2.08, HBA 5, HBD 1, PSA 44.29, QED 0.91
Compound (SMILES): CN[C@@H]1CCN(c2cc(NCC3CC3)nc(N)n2)C1
InChIKey: ISBHYKVAFKTATD-SNVBAGLBSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Antagonist activity at H4R in human eosinophils assessed as inhibition of histamine-induced shape change by GAFS assay
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 262.36, ALogP 0.68, HBA 6, HBD 3, PSA 79.1, QED 0.72
Compound (SMILES): NC(=O)c1cn(Cc2cc(Br)c(Br)c(Br)c2)nn1
InChIKey: LFBACDLGCJVAMX-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human HepG2 cells assessed as conversion of [1-(14)C]-stearic acid to (14)C-oleic acid
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.9, ALogP 2.71, HBA 4, HBD 1, PSA 73.8, QED 0.75
Compound (SMILES): O=C(O)Cn1nnc(-c2cncc(-c3cn(Cc4cc(Br)c(Br)c(Br)c4)nn3)c2)n1
InChIKey: KFLRCBGJPSBTOG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human HepG2 cells assessed as conversion of [1-(14)C]-stearic acid to (14)C-oleic acid
Measurement: IC50 = 6308 nM (pChEMBL 5.199999809265137)
Descriptors: MW 599.04, ALogP 3.41, HBA 9, HBD 1, PSA 124.5, QED 0.33
Compound (SMILES): O=C(O)Cn1nnc(-c2cnc(-c3cn(Cc4cc(Cl)c(Cl)c(Cl)c4)nn3)s2)n1
InChIKey: DHDAGMWGKYGOPO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human HepG2 cells assessed as conversion of [1-(14)C]-stearic acid to (14)C-oleic acid
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 471.72, ALogP 3.15, HBA 10, HBD 1, PSA 124.5, QED 0.43
Compound (SMILES): O=C(O)Cn1nnc(-c2cc(-c3cn(Cc4cc(Br)c(Br)c(Br)c4)nn3)no2)n1
InChIKey: LJQRHSWVZIQKSQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of SCD in human HepG2 cells assessed as conversion of [1-(14)C]-stearic acid to (14)C-oleic acid
Measurement: IC50 = 37749 nM (pChEMBL 4.420000076293945)
Descriptors: MW 589, ALogP 3.01, HBA 10, HBD 1, PSA 137.64, QED 0.34
Compound (SMILES): COc1cc(Nc2nc(C)c(Cc3cccc(Cl)c3)s2)ccc1-c1cnco1
InChIKey: QBUWDNJZVDZAFK-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma secretase in human H4 cells overexpressing human APP assessed as reduction in amyloid beta-40 secretion after 22 hrs
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 411.91, ALogP 6.1, HBA 6, HBD 1, PSA 60.18, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)cc2)n1
InChIKey: WVWJNRQKNPFRGF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 427.33, ALogP 5.51, HBA 6, HBD 1, PSA 51.97, QED 0.46
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3ccnc3)c(OC)c2)n1
InChIKey: FECLNDAIKILJAX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 457.35, ALogP 5.52, HBA 7, HBD 1, PSA 61.2, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)cc2)n1
InChIKey: GDEPVUVIBMMPRS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 441.35, ALogP 5.82, HBA 6, HBD 1, PSA 51.97, QED 0.42
Compound (SMILES): COc1ccc(Br)cc1-c1csc(Nc2ccc(-n3cnc(C)c3)c(OC)c2)n1
InChIKey: IILXHJHOJNRNFS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 471.38, ALogP 5.83, HBA 7, HBD 1, PSA 61.2, QED 0.38
Compound (SMILES): COc1cccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c1Cl
InChIKey: LIFFFTHJTYXQFZ-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 402.85, ALogP 4.97, HBA 6, HBD 2, PSA 88.61, QED 0.41
Compound (SMILES): Fc1cccc(F)c1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: ABUQYEHMIDSXIU-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 374.35, ALogP 4.59, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): Fc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: GESRYDOMZCMGNO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presence of 90 uM [ATP]
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 374.35, ALogP 4.59, HBA 5, HBD 2, PSA 79.38, QED 0.45
Compound (SMILES): Fc1ccc(Cl)cc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: GIHUWFBQWLLTIZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presence of 90 uM [ATP]
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 390.81, ALogP 5.1, HBA 5, HBD 2, PSA 79.38, QED 0.42
Compound (SMILES): COCCOc1ccc(Nc2nc3c(-c4nnc[nH]4)cccc3c3cnccc23)c(F)c1
InChIKey: PNQLIJJPVOBSQU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presence of 90 uM [ATP]
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.44, ALogP 4.48, HBA 7, HBD 2, PSA 97.84, QED 0.29
Compound (SMILES): Fc1cc(OCCN2CCCC2)ccc1Nc1nc2c(-c3nnc[nH]3)cccc2c2cnccc12
InChIKey: WFKZLRQOFSFNJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presence of 90 uM [ATP]
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 469.52, ALogP 4.93, HBA 7, HBD 2, PSA 91.85, QED 0.33
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: IXLHWDDKCRTAAT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 using KKRNRTLTV as substrate by millipore assay in the presence of 90 uM [ATP]
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 362.82, ALogP 4.54, HBA 4, HBD 2, PSA 66.91, QED 0.52
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1cccc(OC)c1Cl)c1ccncc12
InChIKey: IUFOLPOPTPIBRL-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 392.85, ALogP 4.55, HBA 5, HBD 2, PSA 76.14, QED 0.5
Compound (SMILES): CCNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: FOPGQICEKPAAOV-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 376.85, ALogP 4.93, HBA 4, HBD 2, PSA 66.91, QED 0.5
Compound (SMILES): CC(C)NC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: QBGYLZQNONTKJL-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 390.87, ALogP 5.32, HBA 4, HBD 2, PSA 66.91, QED 0.46
Compound (SMILES): CC(C)CNC(=O)c1cccc2c1nc(Nc1ccccc1Cl)c1ccncc12
InChIKey: XLHVTKIMNYRMGW-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 404.9, ALogP 5.57, HBA 4, HBD 2, PSA 66.91, QED 0.43
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1ccccc1F)c1ccncc12
InChIKey: RCBCKGFUIXSXGK-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.37, ALogP 4.03, HBA 4, HBD 2, PSA 66.91, QED 0.55
Compound (SMILES): NC(=O)c1cccc2c1nc(Nc1c(F)cccc1F)c1ccncc12
InChIKey: WHSNSKLEZGKYLB-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.33, ALogP 3.9, HBA 4, HBD 2, PSA 80.9, QED 0.55
Compound (SMILES): CNC(=O)c1cccc2c1nc(Nc1c(F)cccc1F)c1ccncc12
InChIKey: AKOHJQLWPFONMJ-UHFFFAOYSA-N
Target: Bcl2-associated agonist of cell death (SINGLE PROTEIN), Homo sapiens
UniProt: Q92934
Assay: Inhibition of BAD phosphorylation at Ser112 in human MV-4-11 cells assessed as phospho-BAD level after 4 hrs by ELISA
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 364.36, ALogP 4.16, HBA 4, HBD 2, PSA 66.91, QED 0.54
Compound (SMILES): Cc1c(OC[C@@H]2CN(C)c3ccccc3O2)ccc(C(=O)Nc2cc(CC(=O)O)ccc2Cl)c1C
InChIKey: ATEWBGFTNCNDLW-IBGZPJMESA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Displacement of [3H]-PGD2 from mouse DP receptor expressed in CHO cells after 20 mins by liquid scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 494.98, ALogP 5.11, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): Cc1cnc(COc2ccc(-c3nn(CCF)cc3-c3ccncc3)cc2)c(C)c1
InChIKey: OWEZURWNYQWWNB-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: HTRF Assay: The PDE enzymatic reaction was carried out in assay buffer (20 mM Tris-HCl pH7.5, 10 mM MgCl2, 0.1% bovine serum albumin) containing enzyme and substrate. The PDE enzymes concentration ranged from 10 pM-250 pM, depending on each enzyme's specific activity. The substrate cyclic nucleotide (cAMP or cGMP) concentration used in the assay was 20 nM for PDE10, and 100 nM for other PDEs. The inhibitory effect of compound was determined by incubating various concentration of inhibitor in the enzymatic assay. Typically, compound was serial diluted in DMSO then further diluted in assay buffer. Next, the compound at varying concentration was mixed with PDE enzyme. The reaction was initiated by addition of cyclic nucleotide substrate, and incubated for 60 minutes at 29° C. The reaction was stopped by addition of lysis buffer from assay kit. The cAMP-d2 and anti-cAMP cryptate in the lysis buffer detected the level of cAMP left from the PDE hydrolysis reaction.
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 402.47, ALogP 5.17, HBA 5, HBD 0, PSA 52.83, QED 0.43
Compound (SMILES): [18F]CCn1cc(-c2ccncc2)c(-c2ccc(OCc3ccc4ccccc4n3)cc2)n1
InChIKey: OKSASUFSNRSZFA-FMLNDMEQSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Binding affinity to full length human PDE10A assessed as dissociation constant using [3H]-cAMP as substrate
Measurement: Kd = 3.17 nM (pChEMBL 8.5)
Descriptors: MW 424.48, ALogP 5.71, HBA 5, HBD 0, PSA 52.83, QED 0.34
Compound (SMILES): CCC(C)[C@@]1(NC(C)=O)CCN([C@@H](CCc2ccccc2)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(OC)c2)C1=O
InChIKey: RCAZOLSIRITUKZ-VHVJLOLGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE-1 in human HEK293 cells overexpressing APP 695 swedish mutation assessed as inhibition of amyloid beta (1 to 40) production by ELISA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 678.82, ALogP 4.31, HBA 6, HBD 4, PSA 120, QED 0.17
Compound (SMILES): C[C@H](CCC=C(CO)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: JVGJXXNUVVQEIG-MCKXIFHVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE assessed as hydrolysis of acetylcholine preincubated for 15 mins measured after 15 mins by colorimetric Ellman assay
Measurement: IC50 = 21840 nM (pChEMBL 4.659999847412109)
Descriptors: MW 454.7, ALogP 6.41, HBA 3, HBD 2, PSA 57.53, QED 0.46
Compound (SMILES): C[C@H](CC[C@H](O)[C@](C)(O)CO)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)C(=O)CC[C@]4(C)C3=CC[C@]12C
InChIKey: KASALCUNLBTNAA-LIPCCPSCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Sus scrofa
UniProt: Q1W675
Assay: Inhibition of pig liver microsomes HMG-CoA reductase incubated for 5 mins in using HMG-CoA and NADPH by colorimetric method
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 472.71, ALogP 5.6, HBA 4, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(CC(=O)O)ccc1Cl
InChIKey: PHKSNMJTGYQRRJ-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P70263
Assay: Antagonist activity at mouse prostanoid DP receptor expressed in CHO cells assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 494.98, ALogP 5.11, HBA 5, HBD 2, PSA 88.1, QED 0.47
Compound (SMILES): CN1C[C@@H](COc2ccc(C(=O)Nc3cc(C(C)(C)C(=O)O)ccc3Cl)c(Cl)c2)Oc2ccccc21
InChIKey: BXYBFNHPEXVZMH-SFHVURJKSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP receptor in human platelet rich plasma assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 529.42, ALogP 5.88, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C(C)(C)C(=O)O)ccc2Cl)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: LOZKTERWUJKZQM-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP receptor in human platelet rich plasma assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 523.03, ALogP 5.85, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C(C)(C)C(=O)O)ccc1Cl
InChIKey: IRJQIDIZSMYCII-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP receptor in human platelet rich plasma assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 523.03, ALogP 5.85, HBA 5, HBD 2, PSA 88.1, QED 0.4
Compound (SMILES): Cc1cc(C(=O)Nc2cc(C3(C(=O)O)CC3)ccc2Cl)c(C)cc1OC[C@@H]1CN(C)c2ccccc2O1
InChIKey: IPTWJYYQBCMAJP-FQEVSTJZSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP receptor in human platelet rich plasma assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 521.01, ALogP 5.6, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): Cc1cc(OC[C@@H]2CN(C)c3ccccc3O2)cc(C)c1C(=O)Nc1cc(C2(C(=O)O)CC2)ccc1Cl
InChIKey: GUWAOSSGBYSTNR-NRFANRHFSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Antagonist activity at prostanoid DP receptor in human platelet rich plasma assessed as inhibition of PGD2-induced intracellular cAMP production after 10 mins by enzyme immunoassay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 521.01, ALogP 5.6, HBA 5, HBD 2, PSA 88.1, QED 0.42
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccccc4C)n3c2n1
InChIKey: MVPONTPZYKDJPY-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 318.38, ALogP 3.88, HBA 5, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cc(Cl)ccc4Cl)n3c2n1
InChIKey: RMKFHXBPLKSLMZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 373.24, ALogP 4.88, HBA 5, HBD 0, PSA 52.31, QED 0.5
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4ccc(F)cc4Cl)n3c2n1
InChIKey: FOCSRCJRUICCOO-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 356.79, ALogP 4.36, HBA 5, HBD 0, PSA 52.31, QED 0.54
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4cccc(C(N)=O)c4)n3c2n1
InChIKey: LPLOWECFLAFSLK-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 347.38, ALogP 2.67, HBA 6, HBD 1, PSA 95.4, QED 0.61
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sccc4C)n3c2n1
InChIKey: FNTGJJLOKISHIS-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 324.41, ALogP 3.94, HBA 6, HBD 0, PSA 52.31, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4c(C)nn(C)c4C)n3c2n1
InChIKey: OYQMVYLFCJQBFJ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 336.4, ALogP 2.92, HBA 7, HBD 0, PSA 70.13, QED 0.56
Compound (SMILES): COc1ccc2nc(C)c3c(C)nc(-c4sc(C)nc4C)n3c2n1
InChIKey: FHILGPQALCJBPN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human PDE2A using [3H]cAMP after 1 hr by scintillation proximity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 339.42, ALogP 3.64, HBA 7, HBD 0, PSA 65.2, QED 0.56
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)C[C@](O)(Cc1cc2ccccc2[nH]1)C(F)(F)F
InChIKey: HINCRROTVFUICG-OAQYLSRUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 409.42, ALogP 5.52, HBA 2, HBD 2, PSA 45.25, QED 0.53
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(F)c2[nH]1)C(F)(F)F
InChIKey: BCWFWNBNYVPLRF-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 427.41, ALogP 5.66, HBA 2, HBD 2, PSA 45.25, QED 0.5
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C)c2[nH]1)C(F)(F)F
InChIKey: AXAIJGRNQQORMC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C(F)(F)F)c2[nH]1)C(F)(F)F
InChIKey: WPABLAUGQPSKHQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2cccc(C#N)c2[nH]1)C(F)(F)F
InChIKey: UVNQTHIANKSLKK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 434.43, ALogP 5.39, HBA 3, HBD 2, PSA 69.04, QED 0.51
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C)cccc2[nH]1)C(F)(F)F
InChIKey: SMYUZCJLGBMSME-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.45, ALogP 5.83, HBA 2, HBD 2, PSA 45.25, QED 0.49
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1cc2c(C(F)(F)F)cccc2[nH]1)C(F)(F)F
InChIKey: WHCDWQKQXRPMKS-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at glucocorticoid receptor in HFF assessed as inhibition of IL1-induced IL-6 production after 18 to 24 hrs
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 477.42, ALogP 6.54, HBA 2, HBD 2, PSA 45.25, QED 0.4
Compound (SMILES): O=C(Nc1ccc(N2CCOCC2)cc1)c1cn(Cc2c(F)cccc2Cl)c2ccc(=O)[nH]c2c1=O
InChIKey: MSQQXQFZLXSONK-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.94, ALogP 3.62, HBA 6, HBD 2, PSA 96.43, QED 0.43