lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC1(C)Oc2cc(S(=O)(=O)Nc3ccc4c(c3)n(C)c(=O)n4C)ccc2O[C@]1(C)OC
InChIKey: RWFNXGRTBFLSPT-BGERDNNASA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 463.51, ALogP 2.17, HBA 9, HBD 1, PSA 110.02, QED 0.62
Compound (SMILES): COc1cc2c(cc1NS(=O)(=O)c1ccc(Br)cc1C)n(C)c(=O)n2C
InChIKey: YUNQZQREIHWDQT-UHFFFAOYSA-N
Target: Bromodomain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95696
Assay: Inhibition of BRPF2 BRD1 (unknown origin) by Alpha Screen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 440.32, ALogP 2.76, HBA 6, HBD 1, PSA 82.33, QED 0.68
Compound (SMILES): Cn1c(=O)n(C)c2cc(Oc3ccccc3)c(NS(=O)(=O)c3ccc(Cl)cc3)cc21
InChIKey: BQZPMDCKARCXPC-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 443.91, ALogP 4.12, HBA 6, HBD 1, PSA 82.33, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1OC
InChIKey: GOSJWGMIGYNNGJ-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 469.52, ALogP 3.49, HBA 8, HBD 1, PSA 100.79, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1C
InChIKey: SGRKPPRAYHLRKC-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 437.52, ALogP 4.09, HBA 6, HBD 1, PSA 82.33, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1
InChIKey: MEWCCJKZDZAUIP-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 439.49, ALogP 3.48, HBA 7, HBD 1, PSA 91.56, QED 0.5
Compound (SMILES): Cc1cc(Cl)ccc1S(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)n2C
InChIKey: OMTRWETWCHAYAR-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 457.94, ALogP 4.43, HBA 6, HBD 1, PSA 82.33, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1F
InChIKey: YMPAZBDCVIJUGO-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 441.48, ALogP 3.92, HBA 6, HBD 1, PSA 82.33, QED 0.51
Compound (SMILES): Cc1ccc(F)cc1S(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)n2C
InChIKey: JFYSITYEIVQUDT-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 441.48, ALogP 3.92, HBA 6, HBD 1, PSA 82.33, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)cc1
InChIKey: BCSTVTWCJVHOHA-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 423.49, ALogP 3.78, HBA 6, HBD 1, PSA 82.33, QED 0.53
Compound (SMILES): Cc1ccccc1S(=O)(=O)Nc1cc2c(cc1Oc1ccccc1)n(C)c(=O)n2C
InChIKey: DRDLWSKOXFKMGK-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 423.49, ALogP 3.78, HBA 6, HBD 1, PSA 82.33, QED 0.53
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccccc2)n(C)c(=O)n3C)c1
InChIKey: RWDTXNWUIIDZSA-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 439.49, ALogP 3.48, HBA 7, HBD 1, PSA 91.56, QED 0.5
Compound (SMILES): Cn1c(=O)n(C)c2cc(Oc3ccccc3)c(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc21
InChIKey: IYDPIUJNHMAJPB-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 463.56, ALogP 4.35, HBA 6, HBD 1, PSA 82.33, QED 0.48
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)c(OC)c2)n(C)c(=O)n3C)cc1
InChIKey: KNVIUMWNYXDULF-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 499.55, ALogP 3.5, HBA 9, HBD 1, PSA 110.02, QED 0.4
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccccc2)n(C)c(=O)n3C)cc1
InChIKey: KQJPZLNOKCNFSE-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 439.49, ALogP 3.48, HBA 7, HBD 1, PSA 91.56, QED 0.5
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(OC)cc2)n(C)c(=O)n3C)cc1
InChIKey: OKEWIHVRDQJMQG-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 469.52, ALogP 3.49, HBA 8, HBD 1, PSA 100.79, QED 0.44
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccccc2C)n(C)c(=O)n3C)cc1
InChIKey: RFSPUQBCFUGQNP-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 453.52, ALogP 3.79, HBA 7, HBD 1, PSA 91.56, QED 0.48
Compound (SMILES): CCCOc1ccc(S(=O)(=O)Nc2cc3c(cc2Oc2ccc(OC)cc2)n(C)c(=O)n3C)cc1
InChIKey: KHLUGFACEWXWPD-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 6720 nM (pChEMBL 5.170000076293945)
Descriptors: MW 497.57, ALogP 4.27, HBA 8, HBD 1, PSA 100.79, QED 0.37
Compound (SMILES): COc1ccc(Oc2cc3c(cc2NS(=O)(=O)c2ccc(C)cc2)n(C)c(=O)n3C)cc1
InChIKey: KQSRECQUCFZXKE-UHFFFAOYSA-N
Target: Peregrin (SINGLE PROTEIN), Homo sapiens
UniProt: P55201
Assay: Inhibition of BRPF1B (unknown origin) by Alpha Screen assay
Measurement: IC50 = 2240 nM (pChEMBL 5.650000095367432)
Descriptors: MW 453.52, ALogP 3.79, HBA 7, HBD 1, PSA 91.56, QED 0.48
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)O)c1
InChIKey: GFOBMGVVDGTGAJ-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 327.34, ALogP 3.24, HBA 4, HBD 2, PSA 92.7, QED 0.79
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cccc(C(=O)OC)c1
InChIKey: GXGHXAHIBVZYOO-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 341.36, ALogP 3.33, HBA 5, HBD 1, PSA 81.7, QED 0.64
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(C(=O)O)cc(-c2ccoc2)c1
InChIKey: HEMBESATTQDKPY-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 393.4, ALogP 4.5, HBA 5, HBD 2, PSA 105.84, QED 0.57
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC)cc(C(=O)O)c1
InChIKey: GTJKBLFFCRMRAD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 371.39, ALogP 3.38, HBA 5, HBD 2, PSA 101.93, QED 0.69
Compound (SMILES): CCOc1ccc(C(C)=O)cc1NC(=O)c1cc(COC2CCCCO2)cc(C(=O)O)c1
InChIKey: OFUZQPZEKVXSMR-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of human recombinant GST-tagged CREBBP using non acetylated ligand 1 as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 441.48, ALogP 4.28, HBA 6, HBD 2, PSA 111.16, QED 0.56
Compound (SMILES): COc1ccc(CC2c3cc(OC(C)C)c(OC)cc3CCN2CC(=O)NCc2ccccc2)cc1OC
InChIKey: DLZVDBYNJQVSNK-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 518.65, ALogP 4.96, HBA 6, HBD 1, PSA 69.26, QED 0.39
Compound (SMILES): CCN(CCN(C)c1nc2ccccc2o1)C(=O)c1cc(C)ccc1-n1nccn1
InChIKey: XOFCXQHIUXUAQZ-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at OX1R (unknown origin)
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.47, ALogP 3.32, HBA 7, HBD 0, PSA 80.29, QED 0.47
Compound (SMILES): O=c1[nH]c(Oc2ccc(Cl)c(O)c2)nc2cnccc12
InChIKey: OZMKCTFOIBLWOO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) by RFMS assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 289.68, ALogP 2.47, HBA 5, HBD 2, PSA 88.1, QED 0.76
Compound (SMILES): CC(C)c1ccc(Oc2nc3cnccc3c(=O)[nH]2)cn1
InChIKey: PLQDLMAFBDRQSK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) by RFMS assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 282.3, ALogP 2.63, HBA 5, HBD 1, PSA 80.76, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cn[nH]c2)nc2cnccc12
InChIKey: MOMKPBKMLHPDGF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.2, ALogP 0.83, HBA 5, HBD 2, PSA 96.55, QED 0.68
Compound (SMILES): Cn1cc(Oc2nc3cnccc3c(=O)[nH]2)cn1
InChIKey: ORCCBLXIUOTRKA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 243.23, ALogP 0.84, HBA 6, HBD 1, PSA 85.69, QED 0.72
Compound (SMILES): CC(C)n1cc(Oc2nc3cnccc3c(=O)[nH]2)cn1
InChIKey: PNFVVBVUBMMTKA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 271.28, ALogP 1.89, HBA 6, HBD 1, PSA 85.69, QED 0.79
Compound (SMILES): O=c1[nH]c(Oc2cnn(C3CCCC3)c2)nc2cnccc12
InChIKey: ARDXICZNEUJDDE-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) by RFMS assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 297.32, ALogP 2.42, HBA 6, HBD 1, PSA 85.69, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(C3CCCCC3)c2)nc2cnccc12
InChIKey: KFKQHVCVCZVHTB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 311.35, ALogP 2.81, HBA 6, HBD 1, PSA 85.69, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(C3CCCCCC3)c2)nc2cnccc12
InChIKey: WUHYRQKCIHCOIA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 325.37, ALogP 3.2, HBA 6, HBD 1, PSA 85.69, QED 0.75
Compound (SMILES): O=c1[nH]c(Oc2cnn(CC3CCCCC3)c2)nc2cnccc12
InChIKey: IALMMJCSQDGXBB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) by RFMS assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 325.37, ALogP 2.89, HBA 6, HBD 1, PSA 85.69, QED 0.8
Compound (SMILES): O=c1[nH]c(Oc2cnn(-c3ccccc3)c2)nc2cnccc12
InChIKey: IPDIESXEMULFGM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 305.3, ALogP 2.3, HBA 6, HBD 1, PSA 85.69, QED 0.63
Compound (SMILES): O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2cnccc12
InChIKey: ZTYRLXUTLYBVHH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged human KDM4C expressed in Escherichia coli BL21(DE3) using trimethylated peptide substrate by RFMS assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 319.32, ALogP 2.36, HBA 6, HBD 1, PSA 85.69, QED 0.62
Compound (SMILES): COc1cccc(Cn2cc(Oc3nc4cnccc4c(=O)[nH]3)cn2)c1
InChIKey: FPKOGHSKLPYPHI-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.35, ALogP 2.36, HBA 7, HBD 1, PSA 94.92, QED 0.59
Compound (SMILES): O=c1[nH]c(Oc2cnn(Cc3cccnc3)c2)nc2cnccc12
InChIKey: AATNBTJMPKQWHP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 320.31, ALogP 1.75, HBA 7, HBD 1, PSA 98.58, QED 0.61
Compound (SMILES): Cc1nn(C)cc1Oc1nc2cnccc2c(=O)[nH]1
InChIKey: OIIHCMMGXFIXHA-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of N-terminal his-tagged full-length human KDM4C transfected in U2OS cells assessed as inhibition of H3K9Me3 demethylation for 24 hrs
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 257.25, ALogP 1.15, HBA 6, HBD 1, PSA 85.69, QED 0.74
Compound (SMILES): O=c1[nH]c(Oc2cnn(Cc3ccccc3)c2)nc2ncccc12
InChIKey: WUATWIOJLCSPRQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of KDM4A (unknown origin) by RFMS assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.32, ALogP 2.36, HBA 6, HBD 1, PSA 85.69, QED 0.62
Compound (SMILES): Cc1nc2c([N+](=O)[O-])c(Cl)c(Cl)cc2n1Cc1ccc(B2OC(=O)CN(C)CC(=O)O2)cc1
InChIKey: FUJZJWQLQGXDEK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin) using diclofenac as substrate preincubated for 10 mins followed by NADPH addition by LC/MS/MS analysis
Measurement: IC50 = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 491.1
Compound (SMILES): Cl.NC1CCC2(CC1)C1CC3CC(C1)CC2C3
InChIKey: RSQLILFNXACYFU-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Inhibition of Influenza A virus expressing M2 proton channel L26F mutant infected in Xenopus laevis oocytes after 2 mins by TEVC assay
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 219.37, ALogP 3.33, HBA 1, HBD 1, PSA 26.02, QED 0.66
Compound (SMILES): O=C(N[C@@H]1CNC1=O)OCCCCC1CCCCC1
InChIKey: FNLUJRBWJBUJTC-GFCCVEGCSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of human NAAA expressed in HEK293 cells preincubated for 10 mins followed by N-(4-methyl-2-oxo-chromen-7-yl)-hexadecanamide substrate addition for 50 mins by fluorescence assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 268.36, ALogP 1.96, HBA 3, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): COC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21
InChIKey: GGRCIHACOIMRKY-HNNXBMFYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to His-tagged BRD4 BD1-BD2 (K57 to K550 residues) (unknown origin) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 414.92, ALogP 4.36, HBA 7, HBD 0, PSA 69.37, QED 0.6
Compound (SMILES): Cc1nc(C(=O)N2CCCCC2CCOc2ccc(F)cc2)c(-c2ccccc2)s1
InChIKey: VDPZWYVAUUMDAS-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2R (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.54, ALogP 5.72, HBA 4, HBD 0, PSA 42.43, QED 0.51
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H](COc3ccc(F)c(C)c3)CC[C@H]2C)c1
InChIKey: VSLUJTNAZDNCRC-MOPGFXCFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2R (unknown origin)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 422.5, ALogP 4.34, HBA 5, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@H](COc3ccc(F)c(C)c3)CC[C@H]2C)c1
InChIKey: VSLUJTNAZDNCRC-RTBURBONSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Binding affinity to OX2R (unknown origin)
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 422.5, ALogP 4.34, HBA 5, HBD 0, PSA 60.25, QED 0.61
Compound (SMILES): NC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
InChIKey: FCVSCBFMVWNZGA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 277.33, ALogP 2.87, HBA 3, HBD 2, PSA 68.01, QED 0.77
Compound (SMILES): NCC(C(=O)Nc1ccc2cnccc2c1)c1ccccc1
InChIKey: GRFHEJWFORZSDZ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin)
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 291.35, ALogP 2.92, HBA 3, HBD 2, PSA 68.01, QED 0.78
Compound (SMILES): CCNC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: MOZBWPNPQUIIOP-WOUKDFQISA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human adenosine A2B receptor assessed as cAMP accumulation preincubated for 45 mins followed by forskolin addition measured after 15 mins by protein kinase A-based assay in presence of [3H]cyclic AMP, rolipram, adenosine deaminase
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 294.32, ALogP -1.36, HBA 9, HBD 4, PSA 131.34, QED 0.54
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N[C@H](CCCNC(=O)OCc2ccccc2)C(=O)NO)CC1
InChIKey: FWILDXURZVZYSC-JOCHJYFZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-induced TNFalpha shedding after 24 hrs by ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 544.63, ALogP 1.4, HBA 8, HBD 4, PSA 164.1, QED 0.19
Compound (SMILES): Cc1cc(C#N)ccc1N1CCN(S(=O)(=O)N2CSC[C@@H]2C(=O)NO)CC1
InChIKey: UGVOWFLXYXPRQV-OAHLLOKOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O14672
Assay: Inhibition of ADAM-10 in human KM-H2 cells assessed as reduction in pervanadate-induced soluble MICB shedding after 24 hrs by ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 411.51, ALogP 0.11, HBA 7, HBD 2, PSA 116.98, QED 0.53
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccc4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DNWPSPOTOOQJAD-RPBOFIJWSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant full length human PDE2A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 488.6, ALogP 5.52, HBA 6, HBD 1, PSA 65.76, QED 0.4
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)nc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: HLJDFQMSWCGSIM-SJORKVTESA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant full length human PDE2A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 481.48, ALogP 4.27, HBA 7, HBD 1, PSA 78.65, QED 0.6
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(C(F)(F)F)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: OUNXNLRJDVSZSN-MOPGFXCFSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant full length human PDE2A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 480.49, ALogP 4.88, HBA 6, HBD 1, PSA 65.76, QED 0.58
Compound (SMILES): COC(=O)[C@H](C)[C@@H]1N=C(c2ccc(Cl)cc2)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: FENXDXHDXYVGRJ-BLVKFPJESA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-conjugated JQ1 from BRD4 BD2 (unknown origin) expressed in Escherichia coli BL21-DE3 rosetta cells incubated for 15 mins by competitive fluorescence polarization assay
Measurement: IC50 = 863 nM (pChEMBL 6.059999942779541)
Descriptors: MW 424.89, ALogP 3.94, HBA 7, HBD 0, PSA 78.6, QED 0.59
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4ccccn4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: RJKWLGFYXTZMOU-RPWUZVMVSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant full length human PDE2A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 489.58, ALogP 4.92, HBA 7, HBD 1, PSA 78.65, QED 0.43
Compound (SMILES): CN1C(=O)c2c(nn(Cc3ccc(-c4cccc(F)n4)cc3)c2Nc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12.O=P(O)(O)O
InChIKey: ZPIAAFIYOPWWJL-RFPXDPOKSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant full length human PDE2A using fluorescent labeled cAMP as substrate after 15 mins by IMAP assay
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 507.57, ALogP 5.06, HBA 7, HBD 1, PSA 78.65, QED 0.38
Compound (SMILES): c1ccc(CC2CCN(CC3COC(c4ccccc4)(c4ccccc4)O3)CC2)cc1
InChIKey: RARIHZNXYDKHDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 413.56, ALogP 5.26, HBA 3, HBD 0, PSA 21.7, QED 0.55
Compound (SMILES): c1ccc(CN2CCN(CC3COC(c4ccccc4)(c4ccccc4)O3)CC2)cc1
InChIKey: QKLBWFBWMSIHHB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.55, ALogP 4.12, HBA 4, HBD 0, PSA 24.94, QED 0.61
Compound (SMILES): c1ccc(CC2CCN(C[C@@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1
InChIKey: UYTAEJUXLDFEPH-VSGBNLITSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 419.61, ALogP 5.79, HBA 3, HBD 0, PSA 21.7, QED 0.59
Compound (SMILES): c1ccc(CN2CCN(C[C@@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1
InChIKey: YIECJFDJCQNWNM-KAYWLYCHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 420.6, ALogP 4.65, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): c1ccc(CC2CCN(C[C@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1
InChIKey: UYTAEJUXLDFEPH-WUFINQPMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 419.61, ALogP 5.79, HBA 3, HBD 0, PSA 21.7, QED 0.59
Compound (SMILES): c1ccc(CN2CCN(C[C@H]3CO[C@@](c4ccccc4)(C4CCCCC4)O3)CC2)cc1
InChIKey: YIECJFDJCQNWNM-RRPNLBNLSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 420.6, ALogP 4.65, HBA 4, HBD 0, PSA 24.94, QED 0.68
Compound (SMILES): c1ccc(CC2CCN(CC3COC(C4CCCCC4)(C4CCCCC4)O3)CC2)cc1
InChIKey: FWDUPNYADPOYEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 425.66, ALogP 6.21, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): c1ccc(CN2CCN(CC3COC(C4CCCCC4)(C4CCCCC4)O3)CC2)cc1
InChIKey: SVBMSXDWBHSPJH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.65, ALogP 5.08, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): c1ccc(CC2CCN(CC3COC(c4ccccc4)(c4ccccc4)S3)CC2)cc1
InChIKey: IDWFOHZCDPPWEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 429.63, ALogP 5.97, HBA 3, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): c1ccc(CN2CCN(CC3COC(c4ccccc4)(c4ccccc4)S3)CC2)cc1
InChIKey: MCGVURXYCQBYSR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 430.62, ALogP 4.84, HBA 4, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): c1ccc(CC2CCN(CC3CSC(c4ccccc4)(c4ccccc4)S3)CC2)cc1
InChIKey: UZCWAVQPQQKHPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 445.7, ALogP 6.69, HBA 3, HBD 0, PSA 3.24, QED 0.42
Compound (SMILES): c1ccc(CN2CCN(CC3CSC(c4ccccc4)(c4ccccc4)S3)CC2)cc1
InChIKey: SOSAYRMXFLVLKA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 446.69, ALogP 5.55, HBA 4, HBD 0, PSA 6.48, QED 0.49
Compound (SMILES): c1ccc(CC2CCN(CC3CCC(c4ccccc4)(c4ccccc4)O3)CC2)cc1
InChIKey: BJDXGMTWLRAACB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 411.59, ALogP 6.06, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): c1ccc(CN2CCN(CC3CCC(c4ccccc4)(c4ccccc4)O3)CC2)cc1
InChIKey: AHOQPKNCYXWBKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 412.58, ALogP 4.93, HBA 3, HBD 0, PSA 15.71, QED 0.57
Compound (SMILES): O=C1C(CN2CCC(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1
InChIKey: GSIYIELKTQIWKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 423.6, ALogP 5.91, HBA 2, HBD 0, PSA 20.31, QED 0.49
Compound (SMILES): O=C1C(CN2CCN(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1
InChIKey: RMUBLIPLPBHVJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 424.59, ALogP 4.77, HBA 3, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): O[C@H]1[C@@H](CN2CCC(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1
InChIKey: CMNXERCIDWAPPX-UHSQPCAPSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 425.62, ALogP 5.7, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): O[C@H]1[C@@H](CN2CCN(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1
InChIKey: AZUVKMJOVZWFAQ-NAKRPHOHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki = 7.244 nM (pChEMBL 8.140000343322754)
Descriptors: MW 426.6, ALogP 4.56, HBA 3, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): O[C@@H]1[C@@H](CN2CCC(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1
InChIKey: CMNXERCIDWAPPX-GGXMVOPNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 425.62, ALogP 5.7, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): O[C@@H]1[C@@H](CN2CCN(Cc3ccccc3)CC2)CCC1(c1ccccc1)c1ccccc1
InChIKey: AZUVKMJOVZWFAQ-LEAFIULHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 426.6, ALogP 4.56, HBA 3, HBD 1, PSA 26.71, QED 0.63
Compound (SMILES): OCC(CN1CCC(Cc2ccccc2)CC1)OC(c1ccccc1)c1ccccc1
InChIKey: CPOIFTHUTWZTPZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.58, ALogP 5.11, HBA 3, HBD 1, PSA 32.7, QED 0.53
Compound (SMILES): OCC(CN1CCN(Cc2ccccc2)CC1)OC(c1ccccc1)c1ccccc1
InChIKey: BIJVKMCWAYQCHV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.57, ALogP 3.97, HBA 4, HBD 1, PSA 35.94, QED 0.57
Compound (SMILES): c1ccc(CC2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QMHXSIDSHIUBER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 385.55, ALogP 5.75, HBA 2, HBD 0, PSA 12.47, QED 0.49
Compound (SMILES): c1ccc(CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: WGZMEYJQURFGQU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5-HT1A expressed in human HeLa cells after 30 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.54, ALogP 4.61, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): COC(=O)CC1N=C(c2cccc3[nH]ccc23)c2cc(OC)ccc2-n2c(C)nnc21
InChIKey: RARZHTSXOQRRPR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to N-terminal His6-tagged BRD4 bromodomain 1 (unknown origin) expressed in competent Escherichia coli BL21(DE3) cells by isothermal titration calorimetry
Measurement: Kd = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 415.45, ALogP 3.52, HBA 7, HBD 1, PSA 94.39, QED 0.51
Compound (SMILES): CC(=O)NCCCCn1c2c(c3ccccc31)C(=O)NCC2
InChIKey: RYVLOOXFFIFQEN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15059
Assay: Inhibition of poly-His tagged BRD3 bromodomain 1 (unknown origin) expressed in Escherichia coli BL21(DE3) by fluorescence anisotropy assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 299.37, ALogP 1.84, HBA 3, HBD 2, PSA 63.13, QED 0.83
Compound (SMILES): O=C(NO)c1csc(-c2cnccn2)n1
InChIKey: WJZRBUGPROURNF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 8850 nM (pChEMBL 5.050000190734863)
Descriptors: MW 222.23, ALogP 0.72, HBA 6, HBD 2, PSA 88, QED 0.58
Compound (SMILES): O=C(NO)c1csc(-c2ccc(Br)cc2)n1
InChIKey: JOGIMHFEZMVAJP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 299.15, ALogP 2.69, HBA 4, HBD 2, PSA 62.22, QED 0.66
Compound (SMILES): O=C(NO)c1csc(Cc2ccccc2)n1
InChIKey: JUYPUKFIMJDYEF-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 234.28, ALogP 1.85, HBA 4, HBD 2, PSA 62.22, QED 0.63
Compound (SMILES): O=C(NO)c1csc(C(c2ccccc2)c2ccccc2)n1
InChIKey: BLCXDWQIYQRKMJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 3690 nM (pChEMBL 5.429999828338623)
Descriptors: MW 310.38, ALogP 3.44, HBA 4, HBD 2, PSA 62.22, QED 0.57
Compound (SMILES): O=C(NO)c1csc(-c2ccccc2)n1
InChIKey: LPFLSWGOOBVKBD-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 220.25, ALogP 1.93, HBA 4, HBD 2, PSA 62.22, QED 0.6
Compound (SMILES): O=C(NO)c1coc(-c2ccccc2)n1
InChIKey: UZDQXRPJNGOVDN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 204.19, ALogP 1.46, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)c1coc(-c2ccc(Br)cc2)n1
InChIKey: KHPRTOQUGAUDCM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 283.08, ALogP 2.22, HBA 4, HBD 2, PSA 75.36, QED 0.65
Compound (SMILES): O=C(NO)c1coc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: TXHNXBSXQZDEJE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 280.28, ALogP 3.13, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)c1coc(C(c2ccccc2)c2ccccc2)n1
InChIKey: GWPYKHNHSJVJEX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 294.31, ALogP 2.97, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)c1coc(-c2cccs2)n1
InChIKey: HJQZGXABNBZCDG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 311 nM (pChEMBL 6.510000228881836)
Descriptors: MW 210.21, ALogP 1.52, HBA 5, HBD 2, PSA 75.36, QED 0.58
Compound (SMILES): O=C(NO)c1coc(-c2ccccc2Br)n1
InChIKey: ZCSYZQQYWDNMCG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 283.08, ALogP 2.22, HBA 4, HBD 2, PSA 75.36, QED 0.65
Compound (SMILES): O=C(NO)c1coc(-c2ccc(Cl)cc2)n1
InChIKey: KHHYTDYDQPEPGS-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 238.63, ALogP 2.11, HBA 4, HBD 2, PSA 75.36, QED 0.62
Compound (SMILES): O=C(NO)c1coc(-c2ccc(F)cc2)n1
InChIKey: CYTNKKXCGVFEJU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 222.18, ALogP 1.6, HBA 4, HBD 2, PSA 75.36, QED 0.6
Compound (SMILES): COc1ccc(-c2nc(C(=O)NO)co2)cc1
InChIKey: DCILHVKLPHCSLK-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 234.21, ALogP 1.47, HBA 5, HBD 2, PSA 84.59, QED 0.62
Compound (SMILES): O=C(NO)c1coc(-c2ccc3ccccc3c2)n1
InChIKey: SAZKVZYUJRPYFI-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 254.25, ALogP 2.61, HBA 4, HBD 2, PSA 75.36, QED 0.54
Compound (SMILES): COc1ccc2cc(-c3nc(C(=O)NO)co3)ccc2c1
InChIKey: HAPWXFMEXBTXSE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 284.27, ALogP 2.62, HBA 5, HBD 2, PSA 84.59, QED 0.57
Compound (SMILES): Cc1ccc(-c2nc(C(=O)NO)co2)cc1
InChIKey: MPEGCSAXWPCBMY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 218.21, ALogP 1.77, HBA 4, HBD 2, PSA 75.36, QED 0.59
Compound (SMILES): O=C(NO)c1coc(-c2cccc(-c3ccccc3)c2)n1
InChIKey: ZPGZYUVXPSVMBR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 280.28, ALogP 3.13, HBA 4, HBD 2, PSA 75.36, QED 0.57
Compound (SMILES): O=C(NO)c1noc(-c2ccccc2)n1
InChIKey: BVDIIJNIFXOYPB-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 205.17, ALogP 0.86, HBA 5, HBD 2, PSA 88.25, QED 0.56
Compound (SMILES): O=C(NO)c1noc(-c2ccc(Br)cc2)n1
InChIKey: LONJOCSUEOBGAW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 33450 nM (pChEMBL 4.480000019073486)
Descriptors: MW 284.07, ALogP 1.62, HBA 5, HBD 2, PSA 88.25, QED 0.65
Compound (SMILES): O=C(NO)c1noc(-c2ccc(-c3ccccc3)cc2)n1
InChIKey: NIECGZBCOUQQHL-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using (Z-(Ac)Lys-AMC) as substrate after 90 mins by fluorescence analysis
Measurement: IC50 = 1310 nM (pChEMBL 5.880000114440918)
Descriptors: MW 281.27, ALogP 2.52, HBA 5, HBD 2, PSA 88.25, QED 0.57
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)C[C@@H](C(=O)NCCCC(=O)NO)NC1=O
InChIKey: KEGNHRHLBGEVRZ-GGXPGOJBSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human KDAC6 using FITC-histone 4 acetylated peptide substrate incubated for 60 mins by microfluidic chip-based assay
Measurement: IC50 = 5070 nM (pChEMBL 5.289999961853027)
Descriptors: MW 508.58, ALogP -1.6, HBA 7, HBD 5, PSA 177.25, QED 0.16
Compound (SMILES): CC(=O)SCC/C=C/[C@@H]1CC(=O)NCc2ccc(cc2)C2=N[C@@](C)(CS2)C(=O)N[C@@H](C(C)C)C(=O)O1
InChIKey: RNHTWMJDLDLLGM-TWZYLPHCSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human KDAC6
Measurement: IC50 = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 531.7, ALogP 3.24, HBA 8, HBD 2, PSA 113.93, QED 0.34
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)C[C@H](C(=O)NCCCC(=O)NO)NC1=O
InChIKey: KEGNHRHLBGEVRZ-JEWRLFTDSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant human KDAC6 using FITC-histone 4 acetylated peptide substrate incubated for 60 mins by microfluidic chip-based assay
Measurement: IC50 = 7660 nM (pChEMBL 5.119999885559082)
Descriptors: MW 508.58, ALogP -1.6, HBA 7, HBD 5, PSA 177.25, QED 0.16
Compound (SMILES): O=C(O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: QYJWXOYAPRIBLA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of recombinant human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured immediately at 60 sec time interval for 120 mins by fluorescence assay
Measurement: IC50 = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 342.36, ALogP 4.13, HBA 5, HBD 2, PSA 88, QED 0.58
Compound (SMILES): CCOC(=O)c1ccc(Nc2nc(-c3ccncc3)nc3ccccc23)cc1
InChIKey: CWQVIUBBTRVXSZ-UHFFFAOYSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to HIV1 NL4-3 dimeric capsid C-terminal domain (146 to 231 residues) by isothermal titration calorimetry
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 370.41, ALogP 4.61, HBA 6, HBD 1, PSA 77, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O
InChIKey: SXJFFTZCKYTLRG-OZHFILRDSA-N
Target: Structural capsid protein (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q76129
Assay: Binding affinity to full length HIV1 NL4-3 capsid (1 to 231 residues) by isothermal titration calorimetry
Measurement: Kd = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 1444.61
Compound (SMILES): CCCc1cc(O)cc(O)c1C(=O)O
InChIKey: RIVVNGIVVYEIRS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 196.2, ALogP 1.75, HBA 3, HBD 3, PSA 77.76, QED 0.69
Compound (SMILES): CCOc1ccc2cc(-c3nn(C(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: IYNLAGHSNARNHP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: EC50 = 18800 nM (pChEMBL 4.730000019073486)
Descriptors: MW 339.4, ALogP 2.76, HBA 6, HBD 2, PSA 109.05, QED 0.74
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: FDHLEBRUJJZXMR-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Inhibition of Toxoplasma gondii CDPK1 assessed as ATP consumption using (Biotin-C6-PLARTLSVAGLPGKK) as substrate after 90 mins by luciferase reporter assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 353.43, ALogP 2.83, HBA 6, HBD 2, PSA 109.05, QED 0.71
Compound (SMILES): CCOc1ccc2cc(-c3nn(CC(C)(C)C)c(N)c3C(N)=O)cnc2c1
InChIKey: YXMBIJKVPSHQMB-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Luminescent Kinase Assay: Inhibition of TgCDPK1 and CpCDPK1 was determined using a luminescent kinase assay which measures ATP depletion in the presence of the Syntide 2 peptide substrate (KinaseGlo). For description of the methods and assays, see WO 2011/094628, incorporated by reference herein. Similar to TgCDPK1, exogenous calcium was necessary for CpCDPK1 to possess maximum catalytic activity (data not shown). Notably, both kinases were tested at the same ATP concentration which allows direct comparison of inhibitor potencies due to these enzymes possessing similar Kms for this cofactor.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 367.45, ALogP 3.22, HBA 6, HBD 2, PSA 109.05, QED 0.72