lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCOc1ccccn1
InChIKey: HLRYIKVEQMWFJE-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 471.44, ALogP 3.87, HBA 5, HBD 1, PSA 80.76, QED 0.54
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1Cc1ccc(C(F)(F)F)cn1
InChIKey: HBLGPSSIZOQBCW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 509.41, ALogP 5.01, HBA 4, HBD 1, PSA 71.53, QED 0.47
Compound (SMILES): CC(Cc1ccccn1)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: UUCPNZGXIVELPR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 469.46, ALogP 4.42, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): CC(C)(Cc1ccccn1)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: BDBFJHNNRYDUHR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 483.49, ALogP 4.81, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): CC(C)(CN1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1)c1ccccn1
InChIKey: UFLHOUABHDPNNS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 483.49, ALogP 4.77, HBA 4, HBD 1, PSA 71.53, QED 0.53
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CC(F)(F)c1ccccn1
InChIKey: WYPRLYFVLKDLJA-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 491.42, ALogP 4.59, HBA 4, HBD 1, PSA 71.53, QED 0.49
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ncccn1
InChIKey: MRGFDPDQMSJIJC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 8300 nM (pChEMBL 5.080999851226807)
Descriptors: MW 456.42, ALogP 3.43, HBA 5, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1cnccn1
InChIKey: HXQGZVNOPUKCCC-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 456.42, ALogP 3.43, HBA 5, HBD 1, PSA 84.42, QED 0.59
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ncc(F)cn1
InChIKey: LLBIIUQCQIOLNG-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 474.41, ALogP 3.57, HBA 5, HBD 1, PSA 84.42, QED 0.53
Compound (SMILES): CC1(C(=O)NCc2ccc(OC(F)(F)F)cc2)c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: LLSVHDOQSGNTLD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 469.46, ALogP 4.21, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2c(F)cccc2C(=O)N1CCc1ccccn1
InChIKey: GRXUKFHZQDPFAI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 473.43, ALogP 4.18, HBA 4, HBD 1, PSA 71.53, QED 0.52
Compound (SMILES): Cc1cccc2c1C(C(=O)NCc1ccc(OC(F)(F)F)cc1)N(CCc1ccccn1)C2=O
InChIKey: NARGIHUYNYFIGB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 469.46, ALogP 4.34, HBA 4, HBD 1, PSA 71.53, QED 0.56
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCN1CCOCC1
InChIKey: CUYDXPRHXMAKMH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 463.46, ALogP 2.73, HBA 5, HBD 1, PSA 71.11, QED 0.68
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCOCC1
InChIKey: ICGMZCVSHDKQTE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 434.41, ALogP 3.58, HBA 4, HBD 1, PSA 67.87, QED 0.78
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C[C@@H]1CCCO1
InChIKey: ADTJNFNFTUUFIJ-UCFFOFKASA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 434.41, ALogP 3.58, HBA 4, HBD 1, PSA 67.87, QED 0.75
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CCC(F)(F)CC1
InChIKey: WUWWZGBSJORNNV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 468.42, ALogP 4.98, HBA 3, HBD 1, PSA 58.64, QED 0.63
Compound (SMILES): N#C[C@H]1CC[C@H](N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: LBDXGWAJBUSGFW-DVUVRWKGSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 457.45, ALogP 4.48, HBA 4, HBD 1, PSA 82.43, QED 0.72
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: QGNZOANCXQXMOT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 533.55, ALogP 4.8, HBA 5, HBD 1, PSA 88.18, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CC(N2C(=O)c3ccccc3C2C(=O)NCc2ccc(OC(F)(F)F)cc2)C1
InChIKey: VIZAVJRLNLXOKV-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 505.49, ALogP 4.02, HBA 5, HBD 1, PSA 88.18, QED 0.66
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1C1CC(F)(F)C1
InChIKey: IWIMOEAKEUYTRF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 440.37, ALogP 4.2, HBA 3, HBD 1, PSA 58.64, QED 0.71
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CC1CC(F)(F)C1
InChIKey: AQAVDXGUHCVGJN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 454.4, ALogP 4.44, HBA 3, HBD 1, PSA 58.64, QED 0.66
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCC(F)(F)F
InChIKey: GZVWSNMZCUTRBS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 446.35, ALogP 4.35, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCOCC(F)(F)F
InChIKey: WRMHMOIOLJMNFH-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 476.37, ALogP 3.98, HBA 4, HBD 1, PSA 67.87, QED 0.46
Compound (SMILES): CC(CC#N)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: FDVHTMPORAQXDN-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 31000 nM (pChEMBL 4.508999824523926)
Descriptors: MW 417.39, ALogP 3.7, HBA 4, HBD 1, PSA 82.43, QED 0.78
Compound (SMILES): N#CCCN1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: ODMIZDMPOAVBLL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 403.36, ALogP 3.31, HBA 4, HBD 1, PSA 82.43, QED 0.8
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1cccnc1
InChIKey: XXEPMKVOWBWDQM-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)C2c3ccccc3C(=O)N2CCc2ccccn2)cc1C
InChIKey: OMNRGNMKVRPIKA-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 385.47, ALogP 4.08, HBA 3, HBD 1, PSA 62.3, QED 0.72
Compound (SMILES): O=C(NCc1ccc(Br)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: BKVFCMNILFLKCW-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 450.34, ALogP 3.9, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=C(NCc1cccc(Br)c1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: RERHIKRBDUEBLN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 450.34, ALogP 3.9, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=C(NCc1ccccc1Br)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: GSNJNJVRZJSKNQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 450.34, ALogP 3.9, HBA 3, HBD 1, PSA 62.3, QED 0.62
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: TTZMPKHSTNMDRT-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 439.44, ALogP 4.16, HBA 3, HBD 1, PSA 62.3, QED 0.63
Compound (SMILES): COc1ccc(CNC(=O)C2c3ccccc3C(=O)N2CCc2ccccn2)cc1
InChIKey: PYZXYYJWHQKGCD-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 401.47, ALogP 3.15, HBA 4, HBD 1, PSA 71.53, QED 0.66
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: BECROBIDPQYXRW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in CHOK1 cells by IonWorks HT assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=C(NCc1cccc(OC(F)(F)F)c1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: FIBXTZWHBIXYFR-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.44, ALogP 4.04, HBA 4, HBD 1, PSA 71.53, QED 0.58
Compound (SMILES): O=C(NCc1ccc(CC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: HPSXNGYRKXICLD-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 453.46, ALogP 4.24, HBA 3, HBD 1, PSA 62.3, QED 0.58
Compound (SMILES): O=C(NCc1ccc(OCC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: PZIKWOQKFKXXSK-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 469.46, ALogP 4.08, HBA 4, HBD 1, PSA 71.53, QED 0.54
Compound (SMILES): CC(NC(=O)C1c2ccccc2C(=O)N1CCc1ccccn1)c1ccc(OCC(F)(F)F)cc1
InChIKey: RJNKNDSSHJFMOQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 483.49, ALogP 4.64, HBA 4, HBD 1, PSA 71.53, QED 0.51
Compound (SMILES): O=C(NCc1ccc(OC(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: OUYULONQGHHEEU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of recombinant human NaV1.7 alpha subunit expressed in HEK293 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 10500 nM (pChEMBL 4.979000091552734)
Descriptors: MW 438.43, ALogP 3.13, HBA 5, HBD 1, PSA 84.42, QED 0.58
Compound (SMILES): O=C(NCc1ccc(OCC(F)(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: UQCPFMDHAKQEAO-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 470.45, ALogP 3.47, HBA 5, HBD 1, PSA 84.42, QED 0.55
Compound (SMILES): O=C(NCc1ccc(OCCC(F)(F)F)nc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: CLTDPAFURBFXKB-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 484.48, ALogP 3.86, HBA 5, HBD 1, PSA 84.42, QED 0.5
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCC1CCOCC1
InChIKey: LWAACTJZSQSIBS-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human NaV1.5 alpha subunit expressed in CHOK1 cells at -90 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 462.47, ALogP 4.22, HBA 4, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): CCc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIKey: SITLTVJDDVYTEN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.56, ALogP 2.65, HBA 5, HBD 2, PSA 108.99, QED 0.64
Compound (SMILES): CC(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIKey: QBYYCHRRPPTEBG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 447.58, ALogP 3.21, HBA 5, HBD 2, PSA 108.99, QED 0.62
Compound (SMILES): O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C5CC5)cc34)cc2)CC1
InChIKey: RAJZSJJGBPCVAC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 445.57, ALogP 2.96, HBA 5, HBD 2, PSA 108.99, QED 0.63
Compound (SMILES): CC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIKey: RDTKDSIRKDXUTE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 461.61, ALogP 3.38, HBA 5, HBD 2, PSA 108.99, QED 0.62
Compound (SMILES): CN(C)Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cc3)ccnc2[nH]1
InChIKey: ZTGYDXUZLFXOIX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.6, ALogP 2.15, HBA 6, HBD 2, PSA 112.23, QED 0.58
Compound (SMILES): O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(C5CCNCC5)cc34)cc2)CC1
InChIKey: FOQWDEYRKZAGHG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 488.64, ALogP 2.55, HBA 6, HBD 3, PSA 121.02, QED 0.51
Compound (SMILES): O=S1(=O)CCC(NS(=O)(=O)c2ccc(-c3ccnc4[nH]c(Cn5ccnn5)cc34)cc2)CC1
InChIKey: QSVAKVTVKQXSBC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 486.58, ALogP 1.73, HBA 8, HBD 2, PSA 139.7, QED 0.42
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)nc3)ccnc2[nH]1
InChIKey: YJAXMKLBTAPZLH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 420.52, ALogP 1.79, HBA 6, HBD 2, PSA 121.88, QED 0.66
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cn3)ccnc2[nH]1
InChIKey: XTZAKDCUSWPOCM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.52, ALogP 1.79, HBA 6, HBD 2, PSA 121.88, QED 0.66
Compound (SMILES): Cc1cc2c(-c3ncc(S(=O)(=O)NC4CCS(=O)(=O)CC4)cn3)ccnc2[nH]1
InChIKey: AUHMLXFXJCNEMM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 421.5, ALogP 1.18, HBA 7, HBD 2, PSA 134.77, QED 0.65
Compound (SMILES): O=S(=O)(NCCO)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1
InChIKey: CHZVFENZCVWBMI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 385.37, ALogP 2.52, HBA 4, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): CC(C)c1cc2c(-c3ccc(S(=O)(=O)NCCO)cc3)ccnc2[nH]1
InChIKey: HWADPPKZZYESMF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 359.45, ALogP 2.62, HBA 4, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): O=S(=O)(NCCO)c1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1
InChIKey: XMLJHUDPEAJQOK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: inhibition of CYP1A2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 357.44, ALogP 2.38, HBA 4, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): CC(C)(C)c1cc2c(-c3ccc(S(=O)(=O)NCCO)cc3)ccnc2[nH]1
InChIKey: FNMOTKZHZAEQQF-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 373.48, ALogP 2.8, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): CC(C)(O)CNS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1
InChIKey: HBKASJKFEFLCPR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 385.49, ALogP 3.16, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): Cc1cc2c(-c3ccc(S(=O)(=O)NCC(C)(C)O)cc3)ccnc2[nH]1
InChIKey: BFXYIBREKSWTFK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 359.45, ALogP 2.59, HBA 4, HBD 3, PSA 95.08, QED 0.65
Compound (SMILES): C[C@@H](CO)NS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1
InChIKey: ZEVAYPOLTQWGHH-LBPRGKRZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.46, ALogP 2.77, HBA 4, HBD 3, PSA 95.08, QED 0.62
Compound (SMILES): C[C@@H](CO)NS(=O)(=O)c1ccc(-c2ccnc3[nH]c(C(F)(F)F)cc23)cc1
InChIKey: NZANNALXDKRTAW-JTQLQIEISA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2 in presence of 1 uM ATP
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.39, ALogP 2.91, HBA 4, HBD 3, PSA 95.08, QED 0.61
Compound (SMILES): CCCCNC(=O)c1cc2ccccc2[nH]1
InChIKey: LEXAFGYQTMMLCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from human D2L receptor expressed in HEK293 cells after 60 mins by gamma counting analysis
Measurement: Ki = 13570 nM (pChEMBL 4.869999885559082)
Descriptors: MW 216.28, ALogP 2.7, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): Nc1ncc(CC(C[Se][Se]CC(Cc2cnc(N)c(Cl)c2)C(=O)O)C(=O)O)cc1Cl
InChIKey: LKLRNWHRLUKWFJ-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 585.21
Compound (SMILES): CCOC(=O)C(C[Se]C(=O)CC)Cc1ccc(N)nc1
InChIKey: UHQFZYXCXBJDLU-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 343.29
Compound (SMILES): NCCCCCC(CS)C(=O)O
InChIKey: OWVFNXQLXNWAHW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 191.3, ALogP 1.14, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): CC(=O)SCC(CCCCCN)C(=O)O
InChIKey: AFSFNKKPRPMFHO-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 233.33, ALogP 1.49, HBA 4, HBD 2, PSA 80.39, QED 0.62
Compound (SMILES): NCCCCCC(C[Se][Se]CC(CCCCCN)C(=O)O)C(=O)O
InChIKey: RUZIZPNQGMERCW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 474.36
Compound (SMILES): CCOC(=O)C(CCCCCN)C[Se]C(=O)CC
InChIKey: BOAPBPBQRLRKGC-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.31
Compound (SMILES): CCC(=O)[Se]CC(CCCCCN)C(=O)O
InChIKey: BLOWBFVUAGFPRC-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 294.25
Compound (SMILES): NCCCCCC(C[Se]C(=O)CCCc1ccccc1)C(=O)O
InChIKey: KMMJFXKNWGNVOX-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 384.38
Compound (SMILES): NCCCCCC(C[Se]C(=O)CCc1ccccc1)C(=O)O
InChIKey: JNRHODQLZKDDMA-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis in presence of dithiothreitol
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 370.35
Compound (SMILES): Nc1ccc(CC(C[Se][Se]CC(Cc2ccc(N)nc2)C(=O)O)C(=O)O)cn1
InChIKey: MYECLQPAUDYVIW-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Sus scrofa
UniProt: P09955
Assay: Inhibition of pig pancreatic carboxypeptidase B using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 516.32
Compound (SMILES): CC(C)[C@H](NC(=O)CCc1ccccc1)P(=O)(O)C[C@@H](CCCCCN)C(=O)O
InChIKey: DEWOTLFUKYSXIE-UYAOXDASSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: Inhibition of human activated TAFI using Hip-Arg as substrate incubated for 10 mins prior to substrate addition measured after 30 mins by spectrophotometric analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 426.49, ALogP 3.21, HBA 4, HBD 4, PSA 129.72, QED 0.27
Compound (SMILES): CC(C)n1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIKey: LPLXDDYGOFQUNX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Competitive inhibition of Photinus pyralis luciferase using 3.125 to 200 uM D-luciferin as substrate after 20 mins by Michaelis-Menten plot in presence of 250 uM ATP
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 268.32, ALogP 3.39, HBA 5, HBD 1, PSA 65.96, QED 0.74
Compound (SMILES): Cc1cc2c(cc1Cl)NC(=O)C2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)cc1
InChIKey: BTLACWYZZAXEDN-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 447.37, ALogP 2.86, HBA 4, HBD 2, PSA 64.68, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cl)NC(=O)C2(NC(=O)CN1CCN(C)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: URCLPMINPINWRM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 481.81, ALogP 3.51, HBA 4, HBD 2, PSA 64.68, QED 0.7
Compound (SMILES): CCN1CCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1
InChIKey: CDQNSIHAOJRPEP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 516.26, ALogP 4.25, HBA 4, HBD 2, PSA 64.68, QED 0.62
Compound (SMILES): C=CCN1CCN(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1
InChIKey: UMSJCPKFKUPKFJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 528.27, ALogP 4.42, HBA 4, HBD 2, PSA 64.68, QED 0.55
Compound (SMILES): CCN1CCC(CC(=O)NC2(c3ccc(Cl)c(Cl)c3)C(=O)Nc3cc(Cl)cc(Cl)c32)CC1
InChIKey: RYVLJWQSUMPPDS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 515.27, ALogP 5.73, HBA 3, HBD 2, PSA 61.44, QED 0.53
Compound (SMILES): CCN1CCN(CC(=O)NC2(c3ccc(Cl)cc3)C(=O)Nc3cc(Cl)c(C)cc32)CC1
InChIKey: QSHXZIMPMPKDJM-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Antagonist activity at human GHSR1 expressed in CHO-CREluc cells after 4 hrs by Luciferase reporter assay
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 461.39, ALogP 3.25, HBA 4, HBD 2, PSA 64.68, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(-c2nc(-c3ccccn3)no2)c1
InChIKey: GELAFISMURFRCA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells expressing GLAST assessed as inhibition of DHPG-induced intracellular Ca2+ level after 30 mins by FLIPR assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 266.24, ALogP 2.81, HBA 5, HBD 0, PSA 75.6, QED 0.71
Compound (SMILES): [3H]c1c(F)cc(-c2nc(-c3ccc(F)cn3)no2)cc1C#N
InChIKey: RBSPCALDSNXWEP-IBTRZKOZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Binding affinity to mGluR5 in Sprague-Dawley rat striatum after 60 mins by autoradiographic analysis
Measurement: Kd = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 284.23, ALogP 2.95, HBA 5, HBD 0, PSA 75.6, QED 0.72
Compound (SMILES): N#Cc1cc(F)cc(-c2nc(-c3ccc(F)cn3)no2)c1
InChIKey: RBSPCALDSNXWEP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by IonWorks assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 284.23, ALogP 2.95, HBA 5, HBD 0, PSA 75.6, QED 0.72
Compound (SMILES): N#Cc1ccc(-c2noc(-c3cc(F)cc(C#N)c3)n2)nc1
InChIKey: PBVKGEMPZBKZOA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]AZD9272 from mGluR5 in Sprague-Dawley rat striatum by autoradiographic analysis
Measurement: IC50 = 14.5 nM (pChEMBL 7.840000152587891)
Descriptors: MW 291.25, ALogP 2.68, HBA 6, HBD 0, PSA 99.39, QED 0.72
Compound (SMILES): CCN(CCO)C(=O)c1cc2cccnn2c1-c1cccc(C(F)(F)F)c1
InChIKey: UCJMDMYGVGENKA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.37, ALogP 3.47, HBA 4, HBD 1, PSA 57.84, QED 0.74
Compound (SMILES): CCN(CCO)C(=O)c1cc2cccnn2c1-c1cccc(C)c1
InChIKey: UZTROBSZBAPWOG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells by IonWorks assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.4, ALogP 2.76, HBA 4, HBD 1, PSA 57.84, QED 0.79
Compound (SMILES): Cc1ccc2c(c1C)N(S(=O)(=O)c1ccc(C(C)(C)C)cc1)Cc1ccc(C(F)(F)F)nc1N2
InChIKey: OAIVSBLLDFJYMS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.56, ALogP 6.47, HBA 4, HBD 1, PSA 62.3, QED 0.45
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4cccnc4)c32)cc1
InChIKey: KKNAGRBYEXJAHC-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 538.6, ALogP 6.91, HBA 5, HBD 1, PSA 75.19, QED 0.31
Compound (SMILES): Cn1cc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)cn1
InChIKey: RHQUWOJHFDJROP-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 541.6, ALogP 6.25, HBA 6, HBD 1, PSA 80.12, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(C4CCNCC4)c32)cc1
InChIKey: AGKNSWMRWVOKSF-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 544.64, ALogP 6.32, HBA 5, HBD 2, PSA 74.33, QED 0.4
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(=O)[nH]4)c32)cc1
InChIKey: OWHAXINQHAYRCT-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 545.54, ALogP 5.19, HBA 7, HBD 2, PSA 121.19, QED 0.36
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4ncon4)c32)cc1
InChIKey: HJHALJRMWAGDCO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 529.54, ALogP 5.9, HBA 7, HBD 1, PSA 101.22, QED 0.35
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccc(C(F)(F)F)nc3Nc3cccc(-c4noc(CO)n4)c32)cc1
InChIKey: FWWAWJWEAANSPV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 559.57, ALogP 5.39, HBA 8, HBD 2, PSA 121.45, QED 0.34
Compound (SMILES): C[C@H](O)c1nc(-c2cccc3c2N(S(=O)(=O)c2ccc(C(C)(C)C)cc2)Cc2ccc(C(F)(F)F)nc2N3)no1
InChIKey: CEDDFIPODUBZLL-HNNXBMFYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonist activity at human BRS-3 expressed in HEK293AEQ cells assessed as bioluminescence for 10 mins by aequorin bioluminescence assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 573.6, ALogP 5.95, HBA 8, HBD 2, PSA 121.45, QED 0.31
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2cccc(Cl)c2)CC1
InChIKey: CEQJSZWFXBCTSP-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 329.83, ALogP 3.69, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2cccc(F)c2)CC1
InChIKey: WRTDIDPMQRGNNT-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 313.38, ALogP 3.18, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc(F)cc2)CC1
InChIKey: IZJOFRQXAPRFNS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 2770 nM (pChEMBL 5.559999942779541)
Descriptors: MW 313.38, ALogP 3.18, HBA 2, HBD 1, PSA 35.58, QED 0.94
Compound (SMILES): N#Cc1cccc(CN2CCN(C(=O)Nc3ccccc3)CC2)c1
InChIKey: QBHONBZQSRDGFY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 6670 nM (pChEMBL 5.179999828338623)
Descriptors: MW 320.4, ALogP 2.91, HBA 3, HBD 1, PSA 59.37, QED 0.95
Compound (SMILES): N#Cc1ccc(CN2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIKey: BBRXYKZFVXVMBK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 4670 nM (pChEMBL 5.329999923706055)
Descriptors: MW 320.4, ALogP 2.91, HBA 3, HBD 1, PSA 59.37, QED 0.95
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIKey: LDLJOMMANLWFBU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.38, ALogP 4.06, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: PTYPZYQSJXQICS-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.38, ALogP 4.06, HBA 2, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): COc1cccc(CN2CCN(C(=O)Nc3ccccc3)CC2)c1
InChIKey: WNMQFQPCKCKSLF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.41, ALogP 3.04, HBA 3, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): COc1ccc(CN2CCN(C(=O)Nc3ccccc3)CC2)cc1
InChIKey: NBSXUTBBDLALSF-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 325.41, ALogP 3.04, HBA 3, HBD 1, PSA 44.81, QED 0.94
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: XVWZNBHOIBWEOU-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 387.48, ALogP 4.83, HBA 3, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc(Oc3ccccc3)cc2)CC1
InChIKey: JEMCOVCPPNTAST-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 2830 nM (pChEMBL 5.550000190734863)
Descriptors: MW 387.48, ALogP 4.83, HBA 3, HBD 1, PSA 44.81, QED 0.68
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: FERHPCZABHYPHY-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.93, ALogP 5.48, HBA 3, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): O=C(Nc1ccccc1)N1CCN(Cc2ccc(Oc3ccc(Cl)cc3)cc2)CC1
InChIKey: DPSKEDFYUIYHOI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 421.93, ALogP 5.48, HBA 3, HBD 1, PSA 44.81, QED 0.59
Compound (SMILES): Cc1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1
InChIKey: OMBKKJNDLJGHQA-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.51, ALogP 5.14, HBA 3, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): COc1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1
InChIKey: ZCBMBTNOASDXMI-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 417.51, ALogP 4.84, HBA 4, HBD 1, PSA 54.04, QED 0.62
Compound (SMILES): CC(C)(C)c1ccc(Oc2cccc(CN3CCN(C(=O)Nc4ccccc4)CC3)c2)cc1
InChIKey: CXZLQDSHLUWMFD-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 443.59, ALogP 6.13, HBA 3, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): O=C(Nc1ccncc1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: KFUQZYDJAYAMOZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 422.92, ALogP 4.88, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: CTYVKSQPMCSUOR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH after 1 hr
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 422.92, ALogP 4.88, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): O=C(Nc1ccccn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: JZTMJOFFJDVLAZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.92, ALogP 4.88, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): O=C(Nc1ccncn1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: LZZNJYXLLFWCMG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 423.9, ALogP 4.27, HBA 5, HBD 1, PSA 70.59, QED 0.66