lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(CO)cc(N2CCOCC2)n1
InChIKey: DICSMMHORCCJBW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 331.39, ALogP 2.47, HBA 5, HBD 2, PSA 57.62, QED 0.88
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C=O)cc(N2CCOCC2)n1
InChIKey: UJBSUWVIYXFEJC-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 329.38, ALogP 2.79, HBA 5, HBD 1, PSA 54.46, QED 0.86
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCOCC2)n1
InChIKey: DKOFZQCMEMOEEJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 345.37, ALogP 2.68, HBA 5, HBD 2, PSA 74.69, QED 0.87
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCNCC2)n1
InChIKey: FZVKIZLAUZQLOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.39, ALogP 2.25, HBA 5, HBD 3, PSA 77.49, QED 0.77
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCCCC2)n1
InChIKey: HYPUFMVVGWWDNR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.4, ALogP 3.83, HBA 4, HBD 2, PSA 65.46, QED 0.86
Compound (SMILES): Fc1cc(Cl)ccc1CN1CCC(NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: LWCNWXRIOASWAJ-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 376.95, ALogP 4.86, HBA 2, HBD 1, PSA 15.27, QED 0.81
Compound (SMILES): Clc1ccc(CN2CCC(NC3C4CC5CC(C4)CC3C5)CC2)cc1
InChIKey: RZZAHLLQLSKGSP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 358.96, ALogP 4.72, HBA 2, HBD 1, PSA 15.27, QED 0.84
Compound (SMILES): c1ccc(CN2CCC(NC3C4CC5CC(C4)CC3C5)CC2)cc1
InChIKey: NPKWIBDFHNKRIF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 324.51, ALogP 4.07, HBA 2, HBD 1, PSA 15.27, QED 0.9
Compound (SMILES): Clc1ccc(CN2CCC(NC34CC5CC(CC(C5)C3)C4)CC2)cc1
InChIKey: RFQWOEYYEIRCHO-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 358.96, ALogP 4.86, HBA 2, HBD 1, PSA 15.27, QED 0.83
Compound (SMILES): Fc1cc(Cl)ccc1CN1CCC(NCC2C3CC4CC(C3)CC2C4)CC1
InChIKey: BXYLEDMNAVGSPU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 390.97, ALogP 5.11, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): Nc1ccc(/C=C/C(=O)c2cccs2)cc1
InChIKey: UHRYZMBTHSVABG-VMPITWQZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 229.3, ALogP 3.23, HBA 3, HBD 1, PSA 43.09, QED 0.5
Compound (SMILES): CCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: FZGWDCDUMFWUEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 343.5, ALogP 4.36, HBA 5, HBD 0, PSA 29.77, QED 0.69
Compound (SMILES): CCCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: ULBFVIWRHJEEEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 357.52, ALogP 4.75, HBA 5, HBD 0, PSA 29.77, QED 0.64
Compound (SMILES): Cc1csc2nc(OCC3CCN(C(C)C)CC3)c3cccn3c12
InChIKey: VTPNPBDVPFUPSP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 343.5, ALogP 4.36, HBA 5, HBD 0, PSA 29.77, QED 0.7
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cc2ccccc2oc1=O
InChIKey: KKQXITVOUUCVQH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 19070 nM (pChEMBL 4.71999979019165)
Descriptors: MW 313.74, ALogP 4.01, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1ccc(C)c(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: YKWNUQSPFVLGFM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 15950 nM (pChEMBL 4.800000190734863)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)c(C)c1
InChIKey: YIJSSWZCBJHMEO-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 12320 nM (pChEMBL 4.909999847412109)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1cccc(NC(=O)c2cc3ccccc3oc2=O)c1C
InChIKey: KOCLPGRVWVWXQW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 20630 nM (pChEMBL 4.690000057220459)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc2ccccc2oc1=O
InChIKey: DFEGOCIFDTWAPK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 9790 nM (pChEMBL 5.010000228881836)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): O=C(Nc1c(F)cccc1F)c1cc2ccccc2oc1=O
InChIKey: XFMSCZWVQKQMHV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 12760 nM (pChEMBL 4.889999866485596)
Descriptors: MW 301.25, ALogP 3.32, HBA 3, HBD 1, PSA 59.31, QED 0.74
Compound (SMILES): N#Cc1ccc2ccc(OCC3CCNCC3)cc2c1
InChIKey: ZINGRQZUIVEPKX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 266.34, ALogP 3.09, HBA 3, HBD 1, PSA 45.05, QED 0.93
Compound (SMILES): COCC(Oc1ccc2ccccc2c1)C1CCNCC1
InChIKey: IMESNXOOQNBNMN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 285.39, ALogP 3.23, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): c1ccc2cc(CCN3CCNCC3)ccc2c1
InChIKey: MXNHEKIHSVXJPG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 240.35, ALogP 2.29, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): Fc1ccc2cc(CCN3CCNCC3)ccc2c1
InChIKey: AVSJNVNTDDYDEP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 258.34, ALogP 2.43, HBA 2, HBD 1, PSA 15.27, QED 0.91
Compound (SMILES): Cc1c(CCN2CCNCC2)ccc2cc(F)ccc12
InChIKey: KATOUFNMRLTTPE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of radiolabeled serotonin reuptake at human SERT expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 272.37, ALogP 2.74, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): c1ccc2cc(COC3CCNCC3)ccc2c1
InChIKey: MJJDYOLPMGIWND-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin reuptake at human serotonin transporter expressed in HEK293 cells after 5 mins by scintillation counting
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 241.33, ALogP 3.11, HBA 2, HBD 1, PSA 21.26, QED 0.89
Compound (SMILES): NCC(NC(=O)c1cc(-c2c[nH]c3ncccc23)cs1)c1ccccc1
InChIKey: ZNBOMXQVNVLXCZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 362.46, ALogP 3.72, HBA 4, HBD 3, PSA 83.8, QED 0.51
Compound (SMILES): NCC(NCc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: ZSJZLUDDBSGIPE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 348.48, ALogP 4.08, HBA 4, HBD 3, PSA 66.73, QED 0.49
Compound (SMILES): NCC(CNc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: YDRKDXNMZVEHNN-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 348.48, ALogP 4.45, HBA 4, HBD 3, PSA 66.73, QED 0.48
Compound (SMILES): NCC(C(=O)Nc1ccc(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: SZPYEVURGKSXEH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 362.46, ALogP 3.97, HBA 4, HBD 3, PSA 83.8, QED 0.5
Compound (SMILES): NCC(C(=O)Nc1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: FUHANCRIAJEKGA-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 441.35, ALogP 4.73, HBA 4, HBD 3, PSA 83.8, QED 0.42
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C(C)C)CC3)cccc2n1
InChIKey: HSIWZMIMFPOTCB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 444.58, ALogP 4.04, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C4CC4)CC3)cccc2n1
InChIKey: KXHGSYJSIPFIRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 442.56, ALogP 3.8, HBA 5, HBD 0, PSA 48.91, QED 0.6
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5CC4CC4)CC3)cccc2n1
InChIKey: VCTIQXJXIBDCGH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 456.59, ALogP 4.04, HBA 5, HBD 0, PSA 48.91, QED 0.56
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5CC(F)F)CC3)cccc2n1
InChIKey: BILQJDKHRSUCQZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 466.53, ALogP 3.9, HBA 5, HBD 0, PSA 48.91, QED 0.55
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(N5CCOCC5)c(Cl)c4)c3s2)cc1
InChIKey: LQWYNTJSHSREKZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 518.02, ALogP 3.71, HBA 10, HBD 3, PSA 135.36, QED 0.35
Compound (SMILES): Fc1ccc(Nc2ncnc3nc(Nc4ccccc4)sc23)cc1Cl
InChIKey: VTPWWNYPRPJWNM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 371.83, ALogP 5.37, HBA 6, HBD 2, PSA 62.73, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(N5CCOCC5)cc4)c3s2)cc1
InChIKey: FKDUBVDJXKIANS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 17900 nM (pChEMBL 4.75)
Descriptors: MW 483.58, ALogP 3.06, HBA 10, HBD 3, PSA 135.36, QED 0.38
Compound (SMILES): Clc1cccc(Nc2ncnc3nc(Nc4ccccc4)sc23)c1
InChIKey: BZHGWJFQGLQTNX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 353.84, ALogP 5.23, HBA 6, HBD 2, PSA 62.73, QED 0.53
Compound (SMILES): COc1cc(-n2ccnc(OCCc3ccccc3)c2=O)ccc1OCCN1CCCC1
InChIKey: KSQKNCXHKSMPJW-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1R expressed in CHO cells assessed as intracellular Ca2+ mobilization after 20 mins by FLIPR assay
Measurement: IC50 = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 435.52, ALogP 3.34, HBA 7, HBD 0, PSA 65.82, QED 0.49
Compound (SMILES): COc1cc(-n2ccnc(CCCc3ccccc3)c2=O)ccc1OCCN1CCCC1
InChIKey: DMXCMVHRPXVCAT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1R expressed in CHO cells assessed as intracellular Ca2+ mobilization after 20 mins by FLIPR assay
Measurement: IC50 = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 433.55, ALogP 3.89, HBA 6, HBD 0, PSA 56.59, QED 0.49
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCCC2)n1
InChIKey: FTPASMIELNNVJP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.38, ALogP 3.44, HBA 4, HBD 2, PSA 65.46, QED 0.88
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N2CCC(O)C2)n1
InChIKey: MQOQRZFCMHSVRA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.37, ALogP 2.41, HBA 5, HBD 3, PSA 85.69, QED 0.77
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N(C)CCO)n1
InChIKey: DLOBDQAAPJQVRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.36, ALogP 2.27, HBA 5, HBD 3, PSA 85.69, QED 0.72
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(NCCO)n1
InChIKey: TYWQLFRYAYUDLZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 319.34, ALogP 2.24, HBA 5, HBD 4, PSA 94.48, QED 0.63
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(N(CCO)CCO)n1
InChIKey: MHIUEWDBWZKZIG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 363.39, ALogP 1.63, HBA 6, HBD 4, PSA 105.92, QED 0.54
Compound (SMILES): Fc1cc(Cl)ccc1CN1CCC(NCC23CC4CC(CC(C4)C2)C3)CC1.O=C(O)/C=C\C(=O)O
InChIKey: JIGBASXSDRFYAN-BTJKTKAUSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.97, ALogP 5.25, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): CN(C1CCN(Cc2ccc(Cl)cc2F)CC1)C1C2CC3CC(C2)CC1C3
InChIKey: NVWURGSQNZROGE-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 390.97, ALogP 5.2, HBA 2, HBD 0, PSA 6.48, QED 0.7
Compound (SMILES): CN(CC1C2CC3CC(C2)CC1C3)C1CCN(Cc2ccc(Cl)cc2F)CC1
InChIKey: QATIHAIANOCPNW-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 405, ALogP 5.45, HBA 2, HBD 0, PSA 6.48, QED 0.64
Compound (SMILES): CC12CC3CC(C)(CC(C1)C3NC1CCN(Cc3ccc(Cl)cc3F)CC1)C2
InChIKey: BGSDICWSHGFKQU-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405, ALogP 5.64, HBA 2, HBD 1, PSA 15.27, QED 0.7
Compound (SMILES): Fc1cc(Cl)ccc1CN1CCC(NC2C3CC4CC2CN(C4)C3)CC1
InChIKey: YMBUIWRLRIBYNI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 377.94, ALogP 3.37, HBA 3, HBD 1, PSA 18.51, QED 0.87
Compound (SMILES): CNC12CC3CC(CC(C3)O1)C2
InChIKey: WXTAVNLLAYENDK-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expressed in xenopus oocytes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 167.25, ALogP 1.51, HBA 2, HBD 1, PSA 21.26, QED 0.64
Compound (SMILES): NC12CC3CC(CC(C3)O1)C2
InChIKey: ZZLQURFGCICSRP-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus
UniProt: P06821
Assay: Inhibition of Influenza A virus (A/Udorn/72) wild type matrix protein 2 expressed in xenopus oocytes after 2 mins by two-electrode voltage clamp assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 153.22, ALogP 1.25, HBA 2, HBD 1, PSA 35.25, QED 0.57
Compound (SMILES): C=CCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: DOJRNHUBECKGQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 341.48, ALogP 4.13, HBA 5, HBD 0, PSA 29.77, QED 0.65
Compound (SMILES): C=CCCN1CCC(COc2nc3scc(C)c3n3cccc23)CC1
InChIKey: MFLNUIHBTBWBHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 355.51, ALogP 4.52, HBA 5, HBD 0, PSA 29.77, QED 0.61
Compound (SMILES): Cc1csc2nc(OCC3CCN(Cc4ccccc4)CC3)c3cccn3c12
InChIKey: HPSOEAKYVZKQFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 5 mins before substrate addition measured for 10 mins by Ellman's method
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 391.54, ALogP 5.15, HBA 5, HBD 0, PSA 29.77, QED 0.47
Compound (SMILES): c1ccc(CN2CCC(COc3nc4ccsc4n4cccc34)CC2)cc1
InChIKey: PXZHEDUHEUOZKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR-113808 from 5HT4 receptor in guinea pig striatum membrane
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 377.51, ALogP 4.84, HBA 5, HBD 0, PSA 29.77, QED 0.5
Compound (SMILES): Cc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1C
InChIKey: VUJINTDHHNCFJN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 18770 nM (pChEMBL 4.730000019073486)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)c2cc3ccccc3oc2=O)cc1OC
InChIKey: GCJJJYRBURLDEW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 325.32, ALogP 3.06, HBA 5, HBD 1, PSA 77.77, QED 0.75
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cc3ccccc3oc2=O)c1
InChIKey: VEEVYXMEZKHMDL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 17560 nM (pChEMBL 4.75)
Descriptors: MW 293.32, ALogP 3.66, HBA 3, HBD 1, PSA 59.31, QED 0.73
Compound (SMILES): COc1cc(NC(=O)c2cc3ccccc3oc2=O)cc(OC)c1
InChIKey: TWWGQNUHZRYDKK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 61460 nM (pChEMBL 4.210000038146973)
Descriptors: MW 325.32, ALogP 3.06, HBA 5, HBD 1, PSA 77.77, QED 0.75
Compound (SMILES): O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1cc2ccccc2oc1=O
InChIKey: TZIVSIXQHSQQNV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 355.22, ALogP 3.74, HBA 3, HBD 1, PSA 59.31, QED 0.33
Compound (SMILES): N#Cc1c(F)c(F)c(NC(=O)c2cc3ccccc3oc2=O)c(F)c1F
InChIKey: MPYSCOIHEPWMHF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 16040 nM (pChEMBL 4.789999961853027)
Descriptors: MW 362.24, ALogP 3.47, HBA 4, HBD 1, PSA 83.1, QED 0.43
Compound (SMILES): Cn1cccc1-c1nnc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(Cl)cc1Cl
InChIKey: YOTVFIHXCVIRDL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.34, ALogP 5.1, HBA 9, HBD 0, PSA 91.67, QED 0.31
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: QZULXQOZSVRSHC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 464.34, ALogP 2.6, HBA 4, HBD 3, PSA 122.12, QED 0.54
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: SDGRGFPPQKHYGI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.44, ALogP 1.74, HBA 6, HBD 3, PSA 165.26, QED 0.4
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: VOIBPIUMDBLMON-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.88, ALogP 2.63, HBA 4, HBD 3, PSA 122.12, QED 0.57
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: ZWDMOCLWOFLYJB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 478.37, ALogP 2.98, HBA 4, HBD 3, PSA 122.12, QED 0.52
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccccc1
InChIKey: PAYSDIVTEWDIFN-XYOKQWHBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 333.17, ALogP 3.45, HBA 2, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(O)cc1
InChIKey: QUQSYBLTTCLMLB-KPKJPENVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 349.17, ALogP 3.16, HBA 3, HBD 2, PSA 69.64, QED 0.65
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(Cl)cc1
InChIKey: BUJGGQOYYNWNTM-KPKJPENVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.62, ALogP 4.11, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): COc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1
InChIKey: MOORPLHGYGULKX-MDWZMJQESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.2, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): COc1cccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)c1
InChIKey: PARDNATVDZPGTO-MDWZMJQESA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.2, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): COc1ccccc1/C=C1\C(=O)NN(c2ccc(Cl)c(Cl)c2)C1=O
InChIKey: RNHWGLKUBJKYDH-XYOKQWHBSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 363.2, ALogP 3.46, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): NCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: YFDNOSFIXVRVDM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 441.35, ALogP 4.48, HBA 4, HBD 3, PSA 83.8, QED 0.43
Compound (SMILES): Cc1cc(C(=O)NC(CN)c2ccccc2)sc1-c1ccnc2[nH]ccc12
InChIKey: JBCQEESWZIZBCS-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 376.49, ALogP 4.03, HBA 4, HBD 3, PSA 83.8, QED 0.49
Compound (SMILES): NCC(NC(=O)c1cc(C2CC2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: ZXAIWDLCJKVDIG-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 402.52, ALogP 4.6, HBA 4, HBD 3, PSA 83.8, QED 0.44
Compound (SMILES): NCC(NC(=O)c1cc(-c2ccccc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: NOROMZLDWXCWKI-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 438.56, ALogP 5.39, HBA 4, HBD 3, PSA 83.8, QED 0.33
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cccc2n1
InChIKey: WNZKLSJSPOZSAM-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@@H](C)C3)cccc2n1
InChIKey: WNZKLSJSPOZSAM-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)CC3)cc(F)cc2n1
InChIKey: SQAJJIRLNALPSN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 434.52, ALogP 3.4, HBA 5, HBD 0, PSA 48.91, QED 0.63
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cc(F)cc2n1
InChIKey: INSXYAKGDZOZMK-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 448.54, ALogP 3.79, HBA 5, HBD 0, PSA 48.91, QED 0.61
Compound (SMILES): COCCN(CCOC)S(=O)(=O)c1ccc(Nc2nc3ncnc(Nc4ccc(F)c(Cl)c4)c3s2)cc1
InChIKey: AMIDDZHJRZVVOK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 567.07, ALogP 4.65, HBA 10, HBD 2, PSA 118.57, QED 0.25
Compound (SMILES): Fc1ccc(Nc2ncnc3nc(NCCN4CCOCC4)sc23)cc1Cl
InChIKey: LQQPCDIBBWIEBS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 408.89, ALogP 3.37, HBA 8, HBD 2, PSA 75.2, QED 0.65
Compound (SMILES): Fc1ccc(Nc2ncnc3nc(Nc4ccc(CN5CCCCC5)cc4)sc23)cc1Cl
InChIKey: DLMNHRYJMPUZPA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 468.99, ALogP 6.35, HBA 7, HBD 2, PSA 65.97, QED 0.34
Compound (SMILES): Fc1ccc(Nc2ncnc3nc(Nc4ccc(CCN5CCOCC5)cc4)sc23)cc1Cl
InChIKey: YJCSNOSZBTYSKS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 484.99, ALogP 5.24, HBA 8, HBD 2, PSA 75.2, QED 0.37
Compound (SMILES): COc1cc(-n2ccnc(NCCc3ccccc3)c2=O)ccc1OCCN1CCCC1
InChIKey: KJCBAAYRHXGRON-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCH1R expressed in CHO cells assessed as intracellular Ca2+ mobilization after 20 mins by FLIPR assay
Measurement: IC50 = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 434.54, ALogP 3.37, HBA 7, HBD 1, PSA 68.62, QED 0.53
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(-c2ccncc2)n1
InChIKey: DWBDEZKCGZOAAR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 337.35, ALogP 3.9, HBA 4, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(-c2cccnc2)n1
InChIKey: ANUQLOISWFPMCU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.35, ALogP 3.9, HBA 4, HBD 2, PSA 75.11, QED 0.74
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(-c2ccc(O)cc2)n1
InChIKey: SBKCBYIILDUCAF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 352.37, ALogP 4.21, HBA 4, HBD 3, PSA 82.45, QED 0.64
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(-c2cccc(O)c2)n1
InChIKey: AHQQIZOSEMZQQQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 352.37, ALogP 4.21, HBA 4, HBD 3, PSA 82.45, QED 0.64
Compound (SMILES): Cc1cc(F)ccc1NCc1cc(C(=O)O)cc(-c2ccccc2O)n1
InChIKey: CBFHKBXLJAGMAD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by luminescent kinase glo assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.37, ALogP 4.21, HBA 4, HBD 3, PSA 82.45, QED 0.64
Compound (SMILES): CC(c1ccc(Cl)cc1F)N1CCC(NC2C3CC4CC(C3)CC2C4)CC1
InChIKey: XCWMRTKYKBJXNF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 390.97, ALogP 5.42, HBA 2, HBD 1, PSA 15.27, QED 0.74
Compound (SMILES): Fc1cc(Cl)ccc1CN1CCC(CNC2C3CC4CC(C3)CC2C4)CC1
InChIKey: MPMCNZYROMKMFN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 390.97, ALogP 5.11, HBA 2, HBD 1, PSA 15.27, QED 0.75
Compound (SMILES): CCOC(=O)C1=C(NC2C3CC4CC(C3)CC2C4)CCN(Cc2ccc(Cl)cc2F)C1
InChIKey: QEILGDYHSVOETD-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 446.99, ALogP 4.92, HBA 4, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): CCOC(=O)C1CN(Cc2ccc(Cl)cc2F)CCC1NC1C2CC3CC(C2)CC1C3
InChIKey: VRYVVFVZEJRXMI-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Displacement of [125I]CXCL10 from human CXCR3 expressed in HEK293T cells
Measurement: Ki = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 449.01, ALogP 4.65, HBA 4, HBD 1, PSA 41.57, QED 0.64
Compound (SMILES): Nc1ccc(C(=O)/C=C/c2ccccc2)cc1
InChIKey: VEKSFLTVXIEEAX-IZZDOVSWSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 1058 nM (pChEMBL 5.980000019073486)
Descriptors: MW 223.28, ALogP 3.16, HBA 2, HBD 1, PSA 43.09, QED 0.49
Compound (SMILES): O=C(Nc1c(F)c(F)nc(F)c1F)c1cc2ccccc2oc1=O
InChIKey: YTDKRMHVKQGTGZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 11430 nM (pChEMBL 4.940000057220459)
Descriptors: MW 338.22, ALogP 3, HBA 4, HBD 1, PSA 72.2, QED 0.44
Compound (SMILES): O=C(NCc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: BEUWFLKNYNXOJA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 279.3, ALogP 2.72, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: AYSCLZFZCXBWQO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 293.32, ALogP 2.77, HBA 3, HBD 1, PSA 59.31, QED 0.75
Compound (SMILES): CN(C(=O)c1cc2ccccc2oc1=O)c1ccccc1
InChIKey: JRUWEFVSUSZZHI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB expressed in BTI-TN-5B1-4 cells assessed as effect on H2O2 production from para-tyramine by fluorimetric method
Measurement: IC50 = 8890 nM (pChEMBL 5.050000190734863)
Descriptors: MW 279.3, ALogP 3.07, HBA 3, HBD 0, PSA 50.52, QED 0.68
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc([N+](=O)[O-])cc23)c1
InChIKey: SOEJGQNHUGVVLE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 444.47, ALogP 2.13, HBA 6, HBD 3, PSA 165.26, QED 0.39
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NC(C)C(N)=O)[nH]c3ccc(Cl)c(F)c23)c1
InChIKey: HEBSTGMBBFDTPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 451.91, ALogP 3.01, HBA 4, HBD 3, PSA 122.12, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Cl)cc23)c1
InChIKey: BKTJWPUTHXVNFW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 433.92, ALogP 2.88, HBA 4, HBD 3, PSA 122.12, QED 0.55
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCCC(N)=O)[nH]c3ccc(Br)cc23)c1
InChIKey: DQBPLAVHDBWTPD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase p66/p51
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 478.37, ALogP 2.99, HBA 4, HBD 3, PSA 122.12, QED 0.5
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccccc1[N+](=O)[O-]
InChIKey: KMNIDHBKXBEBFF-YRNVUSSQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 378.17, ALogP 3.36, HBA 4, HBD 1, PSA 92.55, QED 0.38
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccccc1Cl
InChIKey: ZPDTXZWNEOBTJE-YRNVUSSQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 367.62, ALogP 4.11, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): O=C1NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccccc1F
InChIKey: PTOSAQQZXXTHQU-YRNVUSSQSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 351.16, ALogP 3.59, HBA 2, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): COc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1O
InChIKey: QEPLVSBEKYUSNE-IZZDOVSWSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 379.2, ALogP 3.17, HBA 4, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): COc1ccc(/C=C2\C(=O)NN(c3ccc(Cl)c(Cl)c3)C2=O)cc1OC
InChIKey: JEMXMLFFRAGEHJ-KPKJPENVSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of Dyrk1 autophosphorylation
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 393.23, ALogP 3.47, HBA 4, HBD 1, PSA 67.87, QED 0.64
Compound (SMILES): CN(c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)S(C)(=O)=O
InChIKey: RJWBOLLTMJMYNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase strand transfer activity
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 415.45, ALogP 2.63, HBA 5, HBD 1, PSA 90.81, QED 0.71
Compound (SMILES): NCC(NC(=O)c1cc(-c2cccnc2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: UBUQHYCGGSQUBW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 439.54, ALogP 4.78, HBA 5, HBD 3, PSA 96.69, QED 0.35
Compound (SMILES): NCC(NC(=O)c1cc(-c2cn[nH]c2)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: PUBMTSUNTTWJEJ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 428.52, ALogP 4.11, HBA 5, HBD 4, PSA 112.48, QED 0.33
Compound (SMILES): NCCNC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1
InChIKey: JWMDMQGOJLNOPE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.26, ALogP 2.74, HBA 4, HBD 3, PSA 83.8, QED 0.66
Compound (SMILES): NC(CNC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: KBDZNPZEVVOHHM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 441.35, ALogP 4.48, HBA 4, HBD 3, PSA 83.8, QED 0.43
Compound (SMILES): CNCC(NC(=O)c1cc(Br)c(-c2ccnc3[nH]ccc23)s1)c1ccccc1
InChIKey: WKQCDXUGFQSMAF-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of AKT1
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.38, ALogP 4.74, HBA 4, HBD 3, PSA 69.81, QED 0.39
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)CC3)cccc2n1
InChIKey: LXAUCMFDVSJMGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 430.55, ALogP 3.65, HBA 5, HBD 0, PSA 48.91, QED 0.62
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)[C@H](C)C3)cccc2n1
InChIKey: GIQHYUIXZZZJQF-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 444.58, ALogP 4.04, HBA 5, HBD 0, PSA 48.91, QED 0.59
Compound (SMILES): Cc1ccc2c(N3CCN(CCCc4cccc5c4OCC(=O)N5C)CC3)cc(F)cc2n1
InChIKey: DFRRWIGBGSRDTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human 5HT1A assessed as GTPgammaS binding by scintillation proximity assay in presence of 5-HT
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 448.54, ALogP 3.79, HBA 5, HBD 0, PSA 48.91, QED 0.59