lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CNR1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Antagonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(S(C)(=O)=O)ccc1OC
InChIKey: JTVPZMFULRWINT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Agonist activity at rat Ar in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 328.43, ALogP 1.17, HBA 5, HBD 1, PSA 75.71, QED 0.78
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PGR in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Agonist activity at human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 1916.6 nM (pChEMBL 5.71999979019165)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human HTR2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human HTR2B in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human HTR2B in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): Cc1cccc(N(C)C(=S)Oc2ccc3ccccc3c2)c1
InChIKey: FUSNMLFNXJSCDI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (NIBR assay) measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 307.42, ALogP 4.95, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): COc1cccc(CCNC(=O)N[C@@H](Cc2cc(Br)c(O)c(Br)c2)C(=O)N[C@H](CCCCN)C(=O)N2CCN(c3ccncc3)CC2)c1
InChIKey: QRTDBPVYMKZTKN-IHLOFXLRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Affinity against calcitonin gene related peptide receptor (1 uM) in rat spleen using [125I]CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 789.57, ALogP 3.74, HBA 8, HBD 5, PSA 162.15, QED 0.15
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(=O)oc3ccccc32)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: PWPMKDORTALZSG-IHLOFXLRSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity against calcitonin gene related peptide receptor determined by measuring the formation of cyclic AMP in SK-N-MC cells
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 856.62, ALogP 4.14, HBA 10, HBD 4, PSA 179.27, QED 0.15
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N(C(N)=O)c2ccccc2)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: TYOGCTPXYBIGHG-ZWXJPIIXSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonistic activity against calcitonin gene related peptide receptor determined by measuring the formation of cyclic AMP in SK-N-MC cells
Measurement: Kd = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 857.65, ALogP 3.95, HBA 8, HBD 5, PSA 190.46, QED 0.16
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(n2c(O)nc3ccccc32)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: YYSNPBLETNIGCW-JSOSNVBQSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Affinity against calcitonin gene related peptide receptor (1 uM) in rat spleen using [125I]CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 56.7 nM (pChEMBL 7.25)
Descriptors: MW 855.63, ALogP 4.29, HBA 10, HBD 5, PSA 182.18, QED 0.13
Compound (SMILES): NCCCC[C@@H](NC(=O)[C@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: ITIXDWVDFFXNEG-SAIUNTKASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Affinity against calcitonin gene related peptide receptor (1 uM) in rat spleen using [125I]CGRP as radioligand after 180 minutes of incubation at pH 7.40
Measurement: IC50 = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 869.66, ALogP 4.41, HBA 8, HBD 5, PSA 176.47, QED 0.17
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2ccc(I)c3ccccc23)c2ccccc21
InChIKey: YQBRYEMSCWENAH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55940
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 508.4, ALogP 6.11, HBA 3, HBD 0, PSA 25.24, QED 0.25
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCN(C)CC5)cc4cc23)c(Cl)cc1Cl
InChIKey: DSTVLBCXNKRDAS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 566.49, ALogP 5.95, HBA 8, HBD 1, PSA 82.88, QED 0.26
Compound (SMILES): Cc1c(C(=O)c2cccc(I)c2)c2ccccc2n1CC1CCCCN1C
InChIKey: NPMAIGLJNFICKY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55940
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 472.37, ALogP 5.27, HBA 3, HBD 0, PSA 25.24, QED 0.38
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCC(O)CC5)cc4cc23)c(Cl)cc1Cl
InChIKey: SHXDIAJEJCIDRW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 567.47, ALogP 6.16, HBA 8, HBD 2, PSA 99.87, QED 0.24
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCOCC5)cc4cc23)c(Cl)cc1C
InChIKey: OJWZDVSAGBWGLF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 533.03, ALogP 5.69, HBA 8, HBD 1, PSA 88.87, QED 0.29
Compound (SMILES): COc1cc2cc3ncc(C#N)c(Nc4cc(OC)c(OC)c(OC)c4)c3cc2cc1OCCN1CCN(C)CC1
InChIKey: KSXHQBAKUGXZSD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 557.65, ALogP 4.66, HBA 10, HBD 1, PSA 101.34, QED 0.28
Compound (SMILES): COc1cc2cc3ncc(C#N)c(Nc4cc(OC)c(OC)c(OC)c4)c3cc2cc1OCCN1CCOCC1
InChIKey: IJEOPJJXRIIVFU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 544.61, ALogP 4.75, HBA 10, HBD 1, PSA 107.33, QED 0.28
Compound (SMILES): Cc1c(C(=O)c2ccccc2I)c2ccccc2n1CC1CCCCN1C
InChIKey: FPYAVJFDESIWFK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55940
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 472.37, ALogP 5.27, HBA 3, HBD 0, PSA 25.24, QED 0.38
Compound (SMILES): COc1cc2cc3ncc(C#N)c(Nc4ccc(Cl)cc4Cl)c3cc2cc1OCCN1CCOCC1
InChIKey: RPYAQLOPZBEZFR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 523.42, ALogP 6.03, HBA 7, HBD 1, PSA 79.64, QED 0.3
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(C)cc1Cl
InChIKey: CFGXCBZBBBSXAD-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.03, ALogP 5.69, HBA 8, HBD 1, PSA 88.87, QED 0.29
Compound (SMILES): CCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: USFWUYMDOFJDDI-UHFFFAOYSA-N
Target: Mycobacterial beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNG3
Assay: Inhibitory activity against FabH from Mycobacterium tuberculosis H37Rv
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.41, ALogP 4.6, HBA 3, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): Cc1c(C(=O)c2ccc(I)cc2)c2ccccc2n1CC1CCCCN1C
InChIKey: XUGCXQVKBYCHHU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55940
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 472.37, ALogP 5.27, HBA 3, HBD 0, PSA 25.24, QED 0.38
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)cc1
InChIKey: OSNAJFJFYBDJTI-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 4.55 nM (pChEMBL 8.34000015258789)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cccc(Cl)c1
InChIKey: AHUTXLKOPODYFZ-SFHVURJKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCN(C)CC5)c(OC)cc4cc23)c(C)cc1Cl
InChIKey: FGKLQUDQGKTRSU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 546.07, ALogP 5.61, HBA 8, HBD 1, PSA 82.88, QED 0.29
Compound (SMILES): CCCCCCCCCCC1(C)SC(O)=C(C)C1=O
InChIKey: GSZUYVOHQSBCMH-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibitory activity against FabH from Escherichia coli ANSI
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 284.46, ALogP 5.38, HBA 3, HBD 1, PSA 37.3, QED 0.58
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccccc1Cl
InChIKey: XOTGRISGKWUOHU-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 429.86, ALogP 2.46, HBA 5, HBD 1, PSA 88.18, QED 0.79
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1Cl
InChIKey: UNZHPVUBBKLAJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory concentration against Fyn-transformed rat fibroblast cells
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 553.45, ALogP 6.04, HBA 8, HBD 1, PSA 88.87, QED 0.26
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1cnc(Cl)s1
InChIKey: ZDLLSWMVGIODIZ-ZDUSSCGKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 436.88, ALogP 1.91, HBA 7, HBD 1, PSA 101.07, QED 0.77
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)cn1
InChIKey: ZXSTZOOEFRAGJG-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 430.85, ALogP 1.85, HBA 6, HBD 1, PSA 101.07, QED 0.78
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCN(C)CC5)c(OC)cc4cc23)c(Cl)cc1Cl
InChIKey: XYLOWGGIQOWLJG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 566.49, ALogP 5.95, HBA 8, HBD 1, PSA 82.88, QED 0.26
Compound (SMILES): O=C(NC[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)c1ccc(Cl)nc1
InChIKey: DFCKVMFGLWCSNQ-INIZCTEOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 96.1 nM (pChEMBL 7.019999980926514)
Descriptors: MW 430.85, ALogP 1.85, HBA 6, HBD 1, PSA 101.07, QED 0.73
Compound (SMILES): CN(C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1)C(=O)c1ccc(Cl)s1
InChIKey: FAQYFCCIHWKTEZ-HNNXBMFYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 449.92, ALogP 2.86, HBA 6, HBD 0, PSA 79.39, QED 0.7
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCC(O)CC5)c(OC)cc4cc23)c(Cl)cc1Cl
InChIKey: BZVKTCHXAVNHES-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 567.47, ALogP 6.16, HBA 8, HBD 2, PSA 99.87, QED 0.24
Compound (SMILES): O=C1COCCN1c1ccc(N2C[C@H](CNS(=O)(=O)c3ccc(Cl)s3)OC2=O)cc1
InChIKey: CJUFNXYJEONNDC-AWEZNQCLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 30 min reaction time after substrate addition.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 471.94, ALogP 2.07, HBA 7, HBD 1, PSA 105.25, QED 0.69
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1C
InChIKey: MVVIZZFYWPTCLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 533.03, ALogP 5.69, HBA 8, HBD 1, PSA 88.87, QED 0.29
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCC(O)CC5)c(OC)cc4cc23)c(Cl)cc1C
InChIKey: RPEJFDATCICOSJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 547.06, ALogP 5.82, HBA 8, HBD 2, PSA 99.87, QED 0.27
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OCCN5CCOCC5)c(OC)cc4cc23)c(Cl)cc1F
InChIKey: KFPYWHWKOQSZEM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 536.99, ALogP 5.52, HBA 8, HBD 1, PSA 88.87, QED 0.29
Compound (SMILES): COc1cc2cc3c(Nc4cc(OC)c(OC)c(OC)c4)c(C#N)cnc3cc2cc1OCCN1CCN(C)CC1
InChIKey: GPGNRRFWAXPCTG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 557.65, ALogP 4.66, HBA 10, HBD 1, PSA 101.34, QED 0.28
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCOCC5)cc4cc23)c(C)cc1Cl
InChIKey: CWCOWPZQFWSBMR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 533.03, ALogP 5.69, HBA 8, HBD 1, PSA 88.87, QED 0.29
Compound (SMILES): COc1cc2cc3c(Nc4cc(OC)c(OC)c(OC)c4)c(C#N)cnc3cc2cc1OCCN1CCOCC1
InChIKey: IDFGFXNUUGBOLS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 544.61, ALogP 4.75, HBA 10, HBD 1, PSA 107.33, QED 0.28
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCN(C)CC5)cc4cc23)c(C)cc1Cl
InChIKey: UMSAIOJABJBHQN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 546.07, ALogP 5.61, HBA 8, HBD 1, PSA 82.88, QED 0.29
Compound (SMILES): COc1cc2cc3c(Nc4ccc(Cl)cc4Cl)c(C#N)cnc3cc2cc1OCCN1CCOCC1
InChIKey: BJHWPTOYYFZNQR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 523.42, ALogP 6.03, HBA 7, HBD 1, PSA 79.64, QED 0.3
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)CCCc1ccccc1)C(=O)NCCc1ccccc1
InChIKey: LBPLTZVLRLIUFZ-URLMMPGGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Inhibition of human CLR/RAMP1
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 716.51, ALogP 4.94, HBA 5, HBD 5, PSA 133.55, QED 0.13
Compound (SMILES): Oc1ccc(C2=C(Cc3ccccc3)c3ccc(O)cc3C2)cc1
InChIKey: ASQNWMRHCDGUAB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional activation of estrogen receptor beta in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 314.38, ALogP 4.81, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): COC(=O)c1c(-c2ccccc2)cnnc1-c1ccccc1
InChIKey: HICZHPFZMDTJBP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 290.32, ALogP 3.6, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): c1ccc(-c2cnnc(-c3ccccc3)c2)cc1
InChIKey: RTNPJCQBMCRDSE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 232.29, ALogP 3.81, HBA 2, HBD 0, PSA 25.78, QED 0.67
Compound (SMILES): N#Cc1ccccc1-c1cnnc(-c2ccccc2)c1
InChIKey: ARJNDUZQSPLLTL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): N#Cc1ccc(-c2cnnc(-c3ccccc3)c2)cc1
InChIKey: YICWHQNQWIQUMG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: YIPXEQDLFGBASS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Negative logarithm of effective concentration against GABA-A alpha-5-beta-3-gamma-2 receptor
Measurement: EC50 = 9.55 nM (pChEMBL 8.020000457763672)
Descriptors: MW 257.3, ALogP 3.68, HBA 3, HBD 0, PSA 49.57, QED 0.7
Compound (SMILES): CCc1nc(-c2cccc(C)c2)c(-c2ccnc(NC(=O)c3ccccc3)c2)s1
InChIKey: HEKAIDKUDLCBRU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory concentration against mitogen-activated protein kinase p38-beta
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 399.52, ALogP 6, HBA 4, HBD 1, PSA 54.88, QED 0.45
Compound (SMILES): COC(=O)c1sccc1-c1cnnc(-c2ccccc2)c1
InChIKey: OJAJXTQRFLTCMQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 296.35, ALogP 3.66, HBA 5, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): c1ccc(-c2cc(-c3cccc(-n4cnnc4)c3)cnn2)cc1
InChIKey: ALSMBMGEQNFGHV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 299.34, ALogP 3.39, HBA 5, HBD 0, PSA 56.49, QED 0.58
Compound (SMILES): Cn1ncnc1COc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: PXCVVFWVLHUINV-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 343.39, ALogP 3.52, HBA 6, HBD 0, PSA 65.72, QED 0.55
Compound (SMILES): CCCCCCCCCCCCCCCCCCOP(=O)([O-])OC1CC[N+](C)(C)CC1
InChIKey: SZFPYBIJACMNJV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 PH domain using AKTide-2T as substrate by ELISA
Measurement: IC50 = 43350 nM (pChEMBL 4.360000133514404)
Descriptors: MW 461.67, ALogP 6.99, HBA 4, HBD 0, PSA 58.59, QED 0.11
Compound (SMILES): c1ccc(-c2cc(-c3ccnc(-c4ccncc4)n3)cnn2)cc1
InChIKey: LWWWGLNBPILIGM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 311.35, ALogP 3.66, HBA 5, HBD 0, PSA 64.45, QED 0.58
Compound (SMILES): N#Cc1cccc(-c2cnnc(-c3ccccc3F)c2)c1
InChIKey: HNKGGOINWLAPIU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 275.29, ALogP 3.82, HBA 3, HBD 0, PSA 49.57, QED 0.71
Compound (SMILES): CNc1ccc(/C=C/c2ccc(O)cc2)cc1
InChIKey: ZWIARAQZLULYPG-NSCUHMNNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I](E,E)-1-iodo-2,5-bis-(3-hydroxycarbonyl-4-methoxy)styrylbenzene from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 225.29, ALogP 3.6, HBA 2, HBD 2, PSA 32.26, QED 0.78
Compound (SMILES): Brc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: DWEPHBCGVLXMBR-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 311.18, ALogP 4.57, HBA 2, HBD 0, PSA 25.78, QED 0.69
Compound (SMILES): CC(C)Oc1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: NMCJOUWQNLHBKF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-3-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 290.37, ALogP 4.6, HBA 3, HBD 0, PSA 35.01, QED 0.7
Compound (SMILES): COC(=O)c1cccc(-c2cnnc(-c3ccccc3)c2)c1
InChIKey: UCRLHHOMEJDACY-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 binding from human recombinant Gamma-aminobutyric acid A receptor alpha-5-beta-3-gamma-2 expressed in mouse fibroblast L(tk-) cells (30 min at 24 degrees C, pH 7.4)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 290.32, ALogP 3.6, HBA 4, HBD 0, PSA 52.08, QED 0.69
Compound (SMILES): CCC1=C(c2ccc(O)cc2)C(C(=O)O)c2cc(O)ccc21
InChIKey: PNXXOMOIPKFEIY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional activation of estrogen receptor beta in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 296.32, ALogP 3.6, HBA 3, HBD 3, PSA 77.76, QED 0.81
Compound (SMILES): CCC1=C(c2ccc(O)cc2)C(C(=O)Nc2ccc(OCCN3CCCCC3)cc2)c2cc(O)ccc21
InChIKey: BDMZTIOJCDWABL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 498.62, ALogP 6.02, HBA 5, HBD 3, PSA 82.03, QED 0.35
Compound (SMILES): CCC1=C(c2ccc(O)cc2)C(C(=O)Nc2ccc(OCCN(C)C)cc2)c2cc(O)ccc21
InChIKey: IQOBSXIQYZEGIX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional activation of estrogen receptor beta in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 458.56, ALogP 5.09, HBA 5, HBD 3, PSA 82.03, QED 0.44
Compound (SMILES): CC(C)(C)[Si](C)(C)OCC1C=CC(n2ccc(=O)[nH]c2=O)O1
InChIKey: FLRIWZYQDCAULI-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibitory constant against human deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 56400 nM (pChEMBL 4.25)
Descriptors: MW 324.45
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCCC4)cc3)c3ccc(O)cc3C2)cc1
InChIKey: MEFAURHMHWBYCD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 427.54, ALogP 5.48, HBA 4, HBD 2, PSA 52.93, QED 0.55
Compound (SMILES): Oc1ccc(C2=C(c3ccc(F)cc3)c3ccc(O)cc3C2)cc1
InChIKey: VFNJKWBUAUKQIJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Transcriptional activation of estrogen receptor beta in U2OS cell using estrogen-regulated luciferase reporter gene plasmid upon incubation for 20-30 mins at RT
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 318.35, ALogP 4.75, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): Oc1ccc(C2=C(c3ccc(Cl)cc3)c3ccc(O)cc3C2)cc1
InChIKey: KYKWZUMHVAPNQH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 334.8, ALogP 5.27, HBA 2, HBD 2, PSA 40.46, QED 0.67
Compound (SMILES): Cc1ccc(C2=C(c3ccc(O)cc3)Cc3cc(O)ccc32)cc1
InChIKey: YIFNILRPNDYIBP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 314.38, ALogP 4.92, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): CCC(=O)N(CCCCNC(=N)N)C1CCN(CCc2ccccc2)CC1
InChIKey: SJBFIVYQJGMBKY-UHFFFAOYSA-N
Target: Nischarin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I1
Assay: Binding affinity towards imidazoline receptor I-2
Measurement: Ki = 2022 nM (pChEMBL 5.690000057220459)
Descriptors: MW 373.55, ALogP 2.2, HBA 3, HBD 3, PSA 85.45, QED 0.33
Compound (SMILES): Oc1ccc(C2=C(c3ccc(C(F)(F)F)cc3)c3ccc(O)cc3C2)cc1
InChIKey: ABWCAVMWLBXQQF-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 368.35, ALogP 5.63, HBA 2, HBD 2, PSA 40.46, QED 0.62
Compound (SMILES): Nc1ccc(C2=C(c3ccc(O)cc3)Cc3cc(O)ccc32)cc1
InChIKey: YVWMSUSLLTXXJV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 315.37, ALogP 4.2, HBA 3, HBD 3, PSA 66.48, QED 0.62
Compound (SMILES): Oc1ccc(C2=C(c3ccc(CBr)cc3)c3ccc(O)cc3C2)cc1
InChIKey: DSVUWLXFXMLTDM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonistic activity against estrogen receptor alpha in presence of 0.1 nM estradiol
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 393.28, ALogP 5.51, HBA 2, HBD 2, PSA 40.46, QED 0.58
Compound (SMILES): NC(=O)c1ccc(C2=C(c3ccc(O)cc3)Cc3cc(O)ccc32)cc1
InChIKey: YMUNHDVCHMLVMN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 343.38, ALogP 3.71, HBA 3, HBD 3, PSA 83.55, QED 0.68
Compound (SMILES): CC(=O)c1ccc(C2=C(c3ccc(O)cc3)Cc3cc(O)ccc32)cc1
InChIKey: HMDBQCJZLHHNQM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonistic activity against estrogen receptor beta in presence of 0.1 nM estradiol
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 342.39, ALogP 4.82, HBA 3, HBD 2, PSA 57.53, QED 0.67
Compound (SMILES): COCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIKey: ACOWAIUKUFGHLY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 433.54, ALogP 5.08, HBA 6, HBD 3, PSA 102.16, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CCCO)sc4ncnc(N)c34)cc2)c1
InChIKey: QFPRMYTURWHCEE-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 433.54, ALogP 4.82, HBA 6, HBD 4, PSA 113.16, QED 0.35
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2cccc(C#N)c12
InChIKey: BKQSBMKFNNGLCD-NEPJUHHUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(F)cc12
InChIKey: QZFLFWOTDWFGFO-KOLCDFICSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 232.3, ALogP 2.97, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccccc2Cl)cc1
InChIKey: KSEOVHZSVHYNMT-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(Cl)c2)cc1
InChIKey: BTDHMLNFQMGPGD-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(CCN(C)C)sc4ncnc(N)c34)cc2)c1
InChIKey: UUEOQZKZFDNZCH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 446.58, ALogP 5, HBA 6, HBD 3, PSA 96.17, QED 0.39
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccccc2)cc1
InChIKey: LIEYHNMAMBIXPW-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 375.46, ALogP 4.89, HBA 5, HBD 3, PSA 92.93, QED 0.48
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: PNGAHMAIVIRYPV-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(Br)c2)cc1
InChIKey: VHMGFCASMVCMMO-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 454.35, ALogP 5.66, HBA 5, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)c(F)c2)c1
InChIKey: GWOSGFTZTVFDGQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 393.45, ALogP 5.03, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)c(Cl)c2)c1
InChIKey: RARJZQNSSRFGEU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 409.9, ALogP 5.55, HBA 5, HBD 3, PSA 92.93, QED 0.41
Compound (SMILES): CN(C)C[C@@H]1C[C@@H]1c1c[nH]c2ccc(F)cc12
InChIKey: QZFLFWOTDWFGFO-ONGXEEELSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding inhibition towards human serotonin transporter
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 232.3, ALogP 2.97, HBA 1, HBD 1, PSA 19.03, QED 0.86
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: UKICZFWMZQMZGK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 389.48, ALogP 5.2, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2ccc(Br)cc2)cc1
InChIKey: QOKKLGWZLSTDCY-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 454.35, ALogP 5.66, HBA 5, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(C)c2)ccc1-c1csc2ncnc(N)c12
InChIKey: AUEDINJRBZYSTK-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 405.48, ALogP 4.9, HBA 6, HBD 3, PSA 102.16, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)Nc2ccc(-c3csc4ncnc(N)c34)cc2F)c1
InChIKey: GSFKQDWVMKDKSA-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 393.45, ALogP 5.03, HBA 5, HBD 3, PSA 92.93, QED 0.45
Compound (SMILES): CN(C)C[C@H]1C[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: DEMWBYUAYXJYOC-NEPJUHHUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vitro binding inhibition towards human serotonin transporter
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 239.32, ALogP 2.7, HBA 2, HBD 1, PSA 42.82, QED 0.89
Compound (SMILES): Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIKey: BCZYLNWFHXDTAQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 443.45, ALogP 5.91, HBA 5, HBD 3, PSA 92.93, QED 0.37
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIKey: ZPSOPISMMLGQIU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against cKit with 4 uM Biotin-Ahx-AEEEYFFLFA-amide for 1 hr at ambient temperature
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 447.52, ALogP 5.07, HBA 7, HBD 3, PSA 119.23, QED 0.37
Compound (SMILES): NC(CCC(=O)NC(CSC(CO)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: CZKKOKOXWRMXOQ-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition constant against glutathione S-transferase pi using GSH (0.1-3mM), 1 mM 1-chloro-2,4-dinitrobenzene
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 427.48, ALogP -0.67, HBA 7, HBD 6, PSA 179.05, QED 0.24
Compound (SMILES): NC(CCC(=O)NC(CSCC(O)c1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: SZOWFFWYTHGUAW-UHFFFAOYSA-N
Target: Glutathione S-transferase P (SINGLE PROTEIN), Homo sapiens
UniProt: P09211
Assay: Inhibition constant against glutathione S-transferase pi using GSH (0.1-3mM), 1 mM 1-chloro-2,4-dinitrobenzene
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 427.48, ALogP -0.67, HBA 7, HBD 6, PSA 179.05, QED 0.24