lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1COc2ccccc2N1Cc1nc(-c2cccc(Cl)c2)no1
InChIKey: DKGNVZCCGONMPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.75, ALogP 3.32, HBA 5, HBD 0, PSA 68.46, QED 0.73
Compound (SMILES): O=C1COc2ccccc2N1CCc1nc(-c2cccc(Cl)c2)no1
InChIKey: BAZUDQMMSJLVLJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.78, ALogP 3.36, HBA 5, HBD 0, PSA 68.46, QED 0.72
Compound (SMILES): O=C1CCc2ccc(Cl)cc2N1CCc1nc(-c2cccc(Cl)c2)no1
InChIKey: MCAKTFKDPVNZIW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.25, ALogP 4.57, HBA 4, HBD 0, PSA 59.23, QED 0.66
Compound (SMILES): O=C1CC(c2nc(-c3cccc(Cl)c3)no2)CN1c1ccc(F)cc1
InChIKey: PKRXUANONKHENC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 357.77, ALogP 4.05, HBA 4, HBD 0, PSA 59.23, QED 0.71
Compound (SMILES): Cc1cccc(-c2noc(C3CC(=O)N(c4ccc(F)cc4)C3)n2)c1
InChIKey: IGUGPXBOXUANHO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Positive allosteric modulation of human mGluR5 expressed in HEK293A cells assessed as stimulation of glutamate-induced calcium flux by FLIPR method
Measurement: EC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 337.35, ALogP 3.7, HBA 4, HBD 0, PSA 59.23, QED 0.73
Compound (SMILES): CCCCOc1ccc(C(=O)N[C@@H]2COc3cccc(N4CCN(C)CC4)c3C2)cc1
InChIKey: FJRDLZMPXZFWKP-FQEVSTJZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 423.56, ALogP 3.35, HBA 5, HBD 1, PSA 54.04, QED 0.69
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OC(F)(F)F)cc2)CO3)CC1
InChIKey: FAKWTGCDJRCHLT-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 435.45, ALogP 3.07, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)CC1
InChIKey: JLXLGAWMGQDXPH-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.46, ALogP 2.51, HBA 6, HBD 1, PSA 66.93, QED 0.76
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)CC1
InChIKey: NPIKEZWFBYZTMG-KRWDZBQOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 464.49, ALogP 2.9, HBA 6, HBD 1, PSA 66.93, QED 0.71
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H]1COc2cccc(N3CCN(C)CC3)c2C1
InChIKey: WHEVXUDXFKTGQS-SFHVURJKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 432.53, ALogP 2.06, HBA 7, HBD 1, PSA 75.52, QED 0.68
Compound (SMILES): Cc1ccc(-n2nc(C)c(C(=O)N[C@@H]3COc4cccc(N5CCN(C)CC5)c4C3)n2)c(C)c1
InChIKey: OSYIFZXDCWRTND-FQEVSTJZSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 460.58, ALogP 2.68, HBA 7, HBD 1, PSA 75.52, QED 0.65
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccccn3)c2C1)c1ccc(OC(F)(F)F)cc1
InChIKey: WUTWQZOYYMPYFU-HNNXBMFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 414.38, ALogP 4.38, HBA 4, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3cccnc3)c2C1)c1ccc(OC(F)(F)F)cc1
InChIKey: YAXBXTNYPVATMS-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 414.38, ALogP 4.38, HBA 4, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OC(F)(F)F)cc1
InChIKey: UCLANCKZRBWESY-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.38, ALogP 4.38, HBA 4, HBD 1, PSA 60.45, QED 0.69
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3cccnc3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: AQNRVBHBIZRPCK-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 429.4, ALogP 3.82, HBA 5, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccncc3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: SUVHWQGAOXKZCQ-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 429.4, ALogP 3.82, HBA 5, HBD 1, PSA 73.34, QED 0.67
Compound (SMILES): COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cc1F
InChIKey: ZTCPMSPMGABOTJ-HNNXBMFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 477.41, ALogP 3.97, HBA 6, HBD 1, PSA 82.57, QED 0.54
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: DXYBEOOKXLMROC-KRWDZBQOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 459.42, ALogP 3.31, HBA 6, HBD 2, PSA 93.57, QED 0.59
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccnc(CO)c3)c2C1)c1ccc(OCC(F)(F)F)nc1
InChIKey: DEYZGKXTVSBRIY-KRWDZBQOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.42, ALogP 3.31, HBA 6, HBD 2, PSA 93.57, QED 0.59
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3ccc(CO)nc3)c2C1)c1ccc(OCCOCC(F)(F)F)nc1
InChIKey: KEOOQQCPBYZSRM-IBGZPJMESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 503.48, ALogP 3.33, HBA 7, HBD 2, PSA 102.8, QED 0.43
Compound (SMILES): CC(O)c1ccc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cn1
InChIKey: MTISEOQZAIKNFX-CVMIBEPCSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 517.5, ALogP 3.89, HBA 7, HBD 2, PSA 102.8, QED 0.42
Compound (SMILES): Cc1cc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCOCC(F)(F)F)nc2)CO3)cnc1CO
InChIKey: ZFXRHMDWEZEBTB-IBGZPJMESA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 517.5, ALogP 3.64, HBA 7, HBD 2, PSA 102.8, QED 0.42
Compound (SMILES): Cc1nn(-c2ccccc2)nc1C(=O)N[C@@H]1COc2cccc(-c3ccncc3)c2C1
InChIKey: YQIDSLFXPFOWIF-SFHVURJKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 411.47, ALogP 3.37, HBA 6, HBD 1, PSA 81.93, QED 0.56
Compound (SMILES): COCCn1nc(C)c(C(=O)N[C@@H]2COc3cccc(-c4ccncc4)c3C2)n1
InChIKey: ZBTWXCSGAHBTJU-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.45, ALogP 2.03, HBA 7, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): COCCn1nc(C)c(C(=O)N[C@@H]2COc3cccc(-c4cccnc4)c3C2)n1
InChIKey: OWCJHLUHPFYWOT-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 393.45, ALogP 2.03, HBA 7, HBD 1, PSA 91.16, QED 0.69
Compound (SMILES): Cc1nn(CC(C)C)nc1C(=O)N[C@@H]1COc2cccc(-c3cccnc3)c2C1
InChIKey: UJPPVXOKSRLWCP-KRWDZBQOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 391.48, ALogP 3.04, HBA 6, HBD 1, PSA 81.93, QED 0.72
Compound (SMILES): O=C(N[C@@H]1COc2cccc(-c3cncnc3)c2C1)c1ccc(OCCC(F)(F)F)nc1
InChIKey: IAMSGDHGEMFJQC-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 444.41, ALogP 3.6, HBA 6, HBD 1, PSA 86.23, QED 0.63
Compound (SMILES): COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1
InChIKey: BEZZRZYETXKPJS-HNNXBMFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 460.41, ALogP 3.22, HBA 7, HBD 1, PSA 95.46, QED 0.6
Compound (SMILES): COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCCC(F)(F)F)nc2)CO3)cn1
InChIKey: NLLYXEPGGVAVHY-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 474.44, ALogP 3.61, HBA 7, HBD 1, PSA 95.46, QED 0.56
Compound (SMILES): COc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1
InChIKey: VOINGHQJWLVWMC-KRWDZBQOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 474.44, ALogP 3.36, HBA 7, HBD 1, PSA 95.46, QED 0.56
Compound (SMILES): Cc1ncc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1
InChIKey: WHKCHEYISYPOKV-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 444.41, ALogP 3.52, HBA 6, HBD 1, PSA 86.23, QED 0.65
Compound (SMILES): COc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1
InChIKey: XIEZGHCOLVZNLM-AWEZNQCLSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 460.41, ALogP 3.22, HBA 7, HBD 1, PSA 95.46, QED 0.6
Compound (SMILES): Cc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(OCC(F)(F)F)nc2)CO3)cn1
InChIKey: XNLIHMAFOZJPBG-HNNXBMFYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 444.41, ALogP 3.52, HBA 6, HBD 1, PSA 86.23, QED 0.65
Compound (SMILES): COc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1
InChIKey: LRHQXIQLHVPUNA-INIZCTEOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human voltage-gated Na channel 1.7 by cell based patch clamp technique
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 474.44, ALogP 3.36, HBA 7, HBD 1, PSA 95.46, QED 0.56
Compound (SMILES): Cc1cnc(-c2cccc3c2C[C@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1
InChIKey: BTZNGISWSFYCTA-KRWDZBQOSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.44, ALogP 3.66, HBA 6, HBD 1, PSA 86.23, QED 0.61
Compound (SMILES): COc1cnc(-c2cccc3c2C[C@@H](NC(=O)c2ccc(COCC(F)(F)F)nc2)CO3)cn1
InChIKey: LRHQXIQLHVPUNA-MRXNPFEDSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human NaV1.7 expressed in HEK293 cells by whole-cell voltage clamp assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.44, ALogP 3.36, HBA 7, HBD 1, PSA 95.46, QED 0.56
Compound (SMILES): CNc1ccc(C=C2C(=O)Nc3ccc(I)cc32)cc1
InChIKey: XEPONHHBWQCUKU-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Binding affinity to human Tau aggregates after 30 mins by Thioflavin-S-based fluorescence assay
Measurement: Ki = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 376.2, ALogP 3.83, HBA 2, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CN(C)c1ccc(C=C2C(=O)Nc3ccc(I)cc32)cc1
InChIKey: UKQFLSBOEQVNAM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Binding affinity to human Tau aggregates after 30 mins by Thioflavin-S-based fluorescence assay
Measurement: Ki = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.22, ALogP 3.85, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CNc1ccc(/C=C2\Nc3ccc(I)cc3C2=O)cc1
InChIKey: RRXNKIRFKWHJJD-NVNXTCNLSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Binding affinity to human Tau aggregates after 30 mins by Thioflavin-S-based fluorescence assay
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 376.2, ALogP 3.98, HBA 3, HBD 2, PSA 41.13, QED 0.62
Compound (SMILES): CN(C)c1ccc(/C=C2\Nc3ccc(I)cc3C2=O)cc1
InChIKey: FJVAZLHBKFAQQI-SXGWCWSVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Binding affinity to human Tau aggregates after 30 mins by Thioflavin-S-based fluorescence assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 390.22, ALogP 4.01, HBA 3, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: STGSGLZBXACHOX-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 334.38, ALogP 1.95, HBA 4, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): N[C@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: STGSGLZBXACHOX-MRXNPFEDSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 334.38, ALogP 1.95, HBA 4, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): N[C@H](C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O)c1ccccc1
InChIKey: LHYBJJWRBSBLNE-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 320.35, ALogP 2.08, HBA 4, HBD 3, PSA 100.87, QED 0.68
Compound (SMILES): N[C@@H](CC1CCCCC1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: UKLIGDIQCOLTMJ-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 340.43, ALogP 2.67, HBA 4, HBD 3, PSA 100.87, QED 0.78
Compound (SMILES): NCC(=O)Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: SQQOYUCRGKOEFN-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 244.25, ALogP 0.33, HBA 4, HBD 3, PSA 100.87, QED 0.72
Compound (SMILES): N[C@@H](Cc1ccccc1Cl)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: YZJJGLKIRARWCK-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 368.82, ALogP 2.6, HBA 4, HBD 3, PSA 100.87, QED 0.64
Compound (SMILES): N[C@@H](Cc1cccc(Cl)c1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: OURHIGHEBYNLMC-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 368.82, ALogP 2.6, HBA 4, HBD 3, PSA 100.87, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: ZHXGZAJMVJXVKB-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 368.82, ALogP 2.6, HBA 4, HBD 3, PSA 100.87, QED 0.64
Compound (SMILES): N[C@@H](Cc1ccc(F)cc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: UUAYFFUZWPWLFP-INIZCTEOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 352.37, ALogP 2.08, HBA 4, HBD 3, PSA 100.87, QED 0.65
Compound (SMILES): N#Cc1ccc(C[C@H](N)C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: TUIACQQLTDHMAT-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 359.39, ALogP 1.82, HBA 5, HBD 3, PSA 124.66, QED 0.64
Compound (SMILES): Cc1ccc(C[C@H](N)C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: NTZHGDLSLGWDGT-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 348.41, ALogP 2.25, HBA 4, HBD 3, PSA 100.87, QED 0.66
Compound (SMILES): COc1ccc(C[C@H](N)C(=O)Nc2cc(-c3ccncc3)c[nH]c2=O)cc1
InChIKey: WWOCSSGPHYAQBS-KRWDZBQOSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 364.41, ALogP 1.95, HBA 5, HBD 3, PSA 110.1, QED 0.62
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: IESXIJIFZHXXGG-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 319.36, ALogP 3.01, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-c2ccncc2)c[nH]c1=O
InChIKey: BEJKYTISJLMNJE-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 376.42, ALogP 2.12, HBA 4, HBD 3, PSA 103.95, QED 0.61
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCC1CC1
InChIKey: MBYMWYUCLHWEIM-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 388.47, ALogP 2.99, HBA 4, HBD 3, PSA 86.88, QED 0.55
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1ccccc1
InChIKey: WVKVQKABUSFKGP-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 424.5, ALogP 3.78, HBA 4, HBD 3, PSA 86.88, QED 0.4
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCCc1ccccc1
InChIKey: DKCBDVYPDFSXEL-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 438.53, ALogP 3.82, HBA 4, HBD 3, PSA 86.88, QED 0.37
Compound (SMILES): CCCCC1(CCCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: FOBFICSYUINKAA-XMMPIXPASA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Inhibition of [125 I -Tyr]SRIF-14 binding to membranes isolated from CHO-K1 cells expressing cloned human SRIF receptor (sst-3) subtype
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 426.61, ALogP 7.02, HBA 2, HBD 3, PSA 56.5, QED 0.28
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCCCC4)N3)n2)cc1
InChIKey: CMKNFFUUKQPJOF-LETIRJCYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 396.54, ALogP 6.07, HBA 2, HBD 3, PSA 56.5, QED 0.39
Compound (SMILES): CCOCC1(COCC)N[C@@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21
InChIKey: JGAPWJRMEQDHGG-JOCHJYFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human Erg expressed in HEK293 cells after 60 mins by scintillation counting
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 430.55, ALogP 4.71, HBA 4, HBD 3, PSA 74.96, QED 0.38
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-FYYLOGMGSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)[C@H](C4CCOCC4)N3)n2)cc1
InChIKey: WTEHMPUGVAOZBF-GGAORHGYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 398.51, ALogP 4.91, HBA 3, HBD 3, PSA 65.73, QED 0.46
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCOC4)N3)n2)cc1
InChIKey: VIQAUCPQTICPGJ-PWOUQQLPSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 384.48, ALogP 4.52, HBA 3, HBD 3, PSA 65.73, QED 0.49
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCSCC4)N3)n2)cc1
InChIKey: LRRPBUZCJGWMNN-FKHAVUOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 414.58, ALogP 5.63, HBA 3, HBD 3, PSA 56.5, QED 0.41
Compound (SMILES): [O-][S+]1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: DFCUYQJNXQZEGT-HYMMBLMBSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 430.58, ALogP 4.64, HBA 3, HBD 3, PSA 79.56, QED 0.41
Compound (SMILES): O=S1(=O)CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: UAWQTTVKSRHYOM-FKHAVUOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 446.58, ALogP 4.31, HBA 4, HBD 3, PSA 90.64, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: NVCZJEBFHBWLRZ-RMVMEJTISA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.64, ALogP 6.13, HBA 4, HBD 3, PSA 86.04, QED 0.32
Compound (SMILES): c1ccc(-c2c[nH]c([C@H]3Cc4c([nH]c5ccccc45)C(C4CCNCC4)N3)n2)cc1
InChIKey: RAJFOGCRMAERDF-FKHAVUOCSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 397.53, ALogP 4.49, HBA 3, HBD 4, PSA 68.53, QED 0.41
Compound (SMILES): CC(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: LWTCFFYHTFIAEA-XQZUBTRRSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.56, ALogP 4.74, HBA 3, HBD 3, PSA 76.81, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: QCHZQEKTYADHMQ-LETIRJCYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 475.62, ALogP 4.16, HBA 4, HBD 3, PSA 93.88, QED 0.41
Compound (SMILES): COC(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: WLWPJGTZCVDLGP-LETIRJCYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 455.56, ALogP 4.96, HBA 4, HBD 3, PSA 86.04, QED 0.41
Compound (SMILES): CNC(=O)N1CCC(C2N[C@@H](c3nc(-c4ccccc4)c[nH]3)Cc3c2[nH]c2ccccc32)CC1
InChIKey: XHIMQCYKHSICAY-LETIRJCYSA-N
Target: Somatostatin receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32745
Assay: Displacement of [125I]SS-14 from human SST3 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 454.58, ALogP 4.54, HBA 3, HBD 4, PSA 88.84, QED 0.37
Compound (SMILES): CNc1ccc(-c2ccc3ccccc3n2)cc1
InChIKey: SLVJLLSYTZXMFL-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: Displacement of thiazine red R from human Tau aggregate expressed in Escherichia coli after 30 mins by fluorimetric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.3, ALogP 3.94, HBA 2, HBD 1, PSA 24.92, QED 0.73
Compound (SMILES): [N-]=C=[Se].[Na+]
InChIKey: YTCRRZPPDGMMBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 105.99
Compound (SMILES): Cc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2cc(F)c(Br)cc2F)n1
InChIKey: CCHGKGFZEORIJY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 421.25, ALogP 3.78, HBA 4, HBD 1, PSA 64.75, QED 0.39
Compound (SMILES): Cc1cc(NCCc2ccc[n+]([O-])c2)nc(-c2cc(F)c(Cl)cc2F)n1
InChIKey: KHGJNOKYMKZXJA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 376.79, ALogP 3.67, HBA 4, HBD 1, PSA 64.75, QED 0.42
Compound (SMILES): Cc1cc(NC[C@@H](O)CO)nc(-c2ccc(Br)c(F)c2)n1
InChIKey: KKARPHGXIVJIEA-SNVBAGLBSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 356.19, ALogP 2.12, HBA 5, HBD 3, PSA 78.27, QED 0.77
Compound (SMILES): CCc1cc(NC[C@H](O)CO)nc(-c2ccc(Br)c(F)c2)n1
InChIKey: KSAQSTZDZQPHSX-NSHDSACASA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.22, ALogP 2.37, HBA 5, HBD 3, PSA 78.27, QED 0.73
Compound (SMILES): CCc1cc(NC[C@@H](O)CO)nc(-c2ccc(Br)c(F)c2)n1
InChIKey: KSAQSTZDZQPHSX-LLVKDONJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 370.22, ALogP 2.37, HBA 5, HBD 3, PSA 78.27, QED 0.73
Compound (SMILES): CCc1cc(NC[C@@H](O)CO)nc(-c2ccc(Cl)c(F)c2)n1
InChIKey: VIKIQGQUUZHXQG-LLVKDONJSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.77, ALogP 2.26, HBA 5, HBD 3, PSA 78.27, QED 0.76
Compound (SMILES): CCc1cc(NC[C@@H](O)CO)nc(-c2cc(F)c(Br)cc2F)n1
InChIKey: YVMZHLJYXXSDBX-SECBINFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 388.21, ALogP 2.51, HBA 5, HBD 3, PSA 78.27, QED 0.66
Compound (SMILES): CCc1cc(NC[C@@H](O)CO)nc(-c2cc(F)c(Cl)cc2F)n1
InChIKey: KPKGFRPQEQJFKH-SECBINFHSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 343.76, ALogP 2.4, HBA 5, HBD 3, PSA 78.27, QED 0.7
Compound (SMILES): Cc1nc(NC(=O)C(C)(C)C)sc1-c1nc(N)sc1-n1cc(-c2ccccc2)nn1
InChIKey: HJMLDXPMHUUCSL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR deltaF508 mutant expressed in FRT cells stimulated forskolin and potentiator genistein with assessed as iodide influx incubated for 24 hrs
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.57, ALogP 4.39, HBA 9, HBD 2, PSA 111.61, QED 0.49
Compound (SMILES): CNc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)c(-n2cc(-c3ccccc3)nn2)s1
InChIKey: AEZRZTTVXCLQFZ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR deltaF508 mutant expressed in FRT cells stimulated forskolin and potentiator genistein with assessed as iodide influx incubated for 24 hrs
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 453.6, ALogP 4.85, HBA 9, HBD 2, PSA 97.62, QED 0.45
Compound (SMILES): COc1ccc(Cl)cc1Nc1nc(-c2sc(NC(=O)C(C)(C)C)nc2C)c(-n2cc(-c3ccccc3)nn2)s1
InChIKey: IFHVJVREDLRSPN-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at human CFTR deltaF508 mutant expressed in FRT cells stimulated forskolin and potentiator genistein with assessed as iodide influx incubated for 24 hrs
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 580.14, ALogP 7.21, HBA 10, HBD 2, PSA 106.85, QED 0.21
Compound (SMILES): O=C(Nc1cc(-c2ccncc2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: VYEODKODWNEGOD-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 431.52, ALogP 3.23, HBA 6, HBD 3, PSA 99.77, QED 0.4
Compound (SMILES): O=C(Nc1nccc(-c2ccncc2)n1)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: FZAQPNUIZQNXKM-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 416.51, ALogP 3.33, HBA 7, HBD 2, PSA 92.69, QED 0.46
Compound (SMILES): O=C(Nc1cccc(-c2ccncc2)c1)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: FPOTYKVBBGYCQW-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 414.53, ALogP 4.54, HBA 5, HBD 2, PSA 66.91, QED 0.44
Compound (SMILES): COc1ccc(-c2ccncc2)cc1NC(=O)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: JPBHIEUPWCNYJD-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.56, ALogP 4.55, HBA 6, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): COc1cc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)cc(-c2ccncc2)c1
InChIKey: XXBUSSGGOFWDDC-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 444.56, ALogP 4.55, HBA 6, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)cc1-c1ccncc1
InChIKey: DPZHDDLVLCMWGA-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 444.56, ALogP 4.55, HBA 6, HBD 2, PSA 76.14, QED 0.4
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NCc2cscn2)cc(-c2ccncc2)c1
InChIKey: AFWNZGMHIZENTJ-QHCPKHFHSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 458.54, ALogP 4.24, HBA 6, HBD 3, PSA 104.21, QED 0.35
Compound (SMILES): O=C(Nc1ccccc1)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: YYIYZMYILJFGBX-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 337.45, ALogP 3.48, HBA 4, HBD 2, PSA 54.02, QED 0.69
Compound (SMILES): Cc1cc(-c2cccc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)ccn1
InChIKey: DIRNQNKSESHJOH-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 428.56, ALogP 4.85, HBA 5, HBD 2, PSA 66.91, QED 0.42
Compound (SMILES): Nc1cc(-c2cccc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)ccn1
InChIKey: OLWPDQUBMRWMIJ-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 429.55, ALogP 4.13, HBA 6, HBD 3, PSA 92.93, QED 0.39
Compound (SMILES): Cn1ccc(-c2cccc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)n1
InChIKey: HQDCLIWITZGYCH-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 417.54, ALogP 3.88, HBA 6, HBD 2, PSA 71.84, QED 0.46
Compound (SMILES): O=C(Nc1cccc(-c2ccn[nH]2)c1)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: SYAVBCIDRXPDMS-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 403.51, ALogP 3.87, HBA 5, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): Cn1cc(-c2cccc(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)cn1
InChIKey: DNLKPQWMEAUUEV-QFIPXVFZSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 417.54, ALogP 3.88, HBA 6, HBD 2, PSA 71.84, QED 0.46
Compound (SMILES): O=C(Nc1cccc(-c2cn[nH]c2)c1)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: BDOXDJUJDRXRLK-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 403.51, ALogP 3.87, HBA 5, HBD 3, PSA 82.7, QED 0.42
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: RBLZOGOIAYYWJN-DEOSSOPVSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 413.55, ALogP 5.15, HBA 4, HBD 2, PSA 54.02, QED 0.42
Compound (SMILES): Cc1cc(-c2c[nH]c(=O)c(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)ccn1
InChIKey: CPBSLAZOCYUNLG-NRFANRHFSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 445.55, ALogP 3.54, HBA 6, HBD 3, PSA 99.77, QED 0.39
Compound (SMILES): O=C(Nc1cc(-c2ccn[nH]2)c[nH]c1=O)[C@H](Cc1ccccc1)NCc1cscn1
InChIKey: UFIHOFMGHSWUFF-SFHVURJKSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 420.5, ALogP 2.56, HBA 6, HBD 4, PSA 115.56, QED 0.35
Compound (SMILES): Cn1cc(-c2c[nH]c(=O)c(NC(=O)[C@H](Cc3ccccc3)NCc3cscn3)c2)cn1
InChIKey: YQNXDEQPYRYJGP-IBGZPJMESA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in HEK293 cells assessed as inositol phosphate accumulation using [3H]-inositol after 1 hr by scintillation counting
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 434.53, ALogP 2.57, HBA 7, HBD 3, PSA 104.7, QED 0.4
Compound (SMILES): CCc1cc2c(C3=NNC(=O)CC3C)ccc(OC)n2n1
InChIKey: AANQKBYLNYXITN-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 286.33, ALogP 1.77, HBA 5, HBD 1, PSA 67.99, QED 0.93
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(C)n2n1
InChIKey: MMYDBXDDXSPMLR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 270.34, ALogP 2.07, HBA 4, HBD 1, PSA 58.76, QED 0.91
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(CC)n2n1
InChIKey: KKXHYUOBTDGDQB-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 284.36, ALogP 2.32, HBA 4, HBD 1, PSA 58.76, QED 0.94
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(OC)n2n1
InChIKey: ACSDCBWODAPPBR-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 286.34, ALogP 1.77, HBA 5, HBD 1, PSA 67.99, QED 0.93
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(SC)n2n1
InChIKey: KBPHBFNJCJZDHJ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 9010 nM (pChEMBL 5.039999961853027)
Descriptors: MW 302.4, ALogP 2.48, HBA 5, HBD 1, PSA 58.76, QED 0.89
Compound (SMILES): CCc1cc2c(C3=NNC(=O)C3(C)C)ccc(NC)n2n1
InChIKey: BJQJDHWFJFYKHQ-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of core catalytic domain of PDE3A
Measurement: IC50 = 75550 nM (pChEMBL 4.119999885559082)
Descriptors: MW 285.35, ALogP 1.8, HBA 5, HBD 2, PSA 70.79, QED 0.9