lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ncccn1
InChIKey: MRGFDPDQMSJIJC-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 = 1600 nM (pChEMBL 5.800000190734863)
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 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 = 1900 nM (pChEMBL 5.71999979019165)
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 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 = 230 nM (pChEMBL 6.639999866485596)
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 = 27000 nM (pChEMBL 4.570000171661377)
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 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 = 280 nM (pChEMBL 6.550000190734863)
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 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 = 180 nM (pChEMBL 6.75)
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 -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
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)N1C[C@@H]1CCCO1
InChIKey: ADTJNFNFTUUFIJ-UCFFOFKASA-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 = 25000 nM (pChEMBL 4.599999904632568)
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 = 14000 nM (pChEMBL 4.849999904632568)
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 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 = 2500 nM (pChEMBL 5.599999904632568)
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 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 = 2200 nM (pChEMBL 5.659999847412109)
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 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 = 2200 nM (pChEMBL 5.659999847412109)
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 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 = 8500 nM (pChEMBL 5.070000171661377)
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)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 -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 446.35, ALogP 4.35, HBA 3, HBD 1, PSA 58.64, QED 0.67
Compound (SMILES): CC(CC#N)N1C(=O)c2ccccc2C1C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: FDVHTMPORAQXDN-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 = 10000 nM (pChEMBL 5)
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 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 = 11000 nM (pChEMBL 4.960000038146973)
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 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 = 190 nM (pChEMBL 6.71999979019165)
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 -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
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 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(NCc1ccc(C(F)(F)F)cc1)C1c2ccccc2C(=O)N1CCc1ccccn1
InChIKey: TTZMPKHSTNMDRT-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 439.44, ALogP 4.16, HBA 3, HBD 1, PSA 62.3, QED 0.63
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 = 7800 nM (pChEMBL 5.110000133514404)
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 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 = 220 nM (pChEMBL 6.659999847412109)
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 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 = 260 nM (pChEMBL 6.579999923706055)
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 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 = 940 nM (pChEMBL 6.03000020980835)
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 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 = 1400 nM (pChEMBL 5.849999904632568)
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 -65 mV holding potential by patch clamp electrophysiological assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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 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 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 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 = 450 nM (pChEMBL 6.349999904632568)
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 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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 462.47, ALogP 4.22, HBA 4, HBD 1, PSA 67.87, QED 0.67
Compound (SMILES): O=S(=O)(NCCO)c1ccc(-c2ccnc3[nH]c(C4CC4)cc23)cc1
InChIKey: XMLJHUDPEAJQOK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: inhibition of CYP2D6
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): 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
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 585.21
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
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 322.31
Compound (SMILES): CCC(=O)[Se]CC(CCCCCN)C(=O)O
InChIKey: BLOWBFVUAGFPRC-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 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 294.25
Compound (SMILES): NCCCCCC(C[Se]C(=O)CCCc1ccccc1)C(=O)O
InChIKey: KMMJFXKNWGNVOX-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 384.38
Compound (SMILES): NCCCCCC(C[Se]C(=O)CCc1ccccc1)C(=O)O
InChIKey: JNRHODQLZKDDMA-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 = 1400 nM (pChEMBL 5.849999904632568)
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 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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 516.32
Compound (SMILES): CC(C)n1ccc2c(Oc3ccc(N)cc3)ncnc21
InChIKey: LPLXDDYGOFQUNX-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: Mixed-type inhibition of Photinus pyralis luciferase using D-luciferin as substrate after 20 mins by Michaelis-Menten plot
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 268.32, ALogP 3.39, HBA 5, HBD 1, PSA 65.96, QED 0.74
Compound (SMILES): [3H]c1c(F)cc(-c2nc(-c3ccc(F)cn3)no2)cc1C#N
InChIKey: RBSPCALDSNXWEP-IBTRZKOZSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Binding affinity to human mGluR5 expressed in HEK293 cell membranes expressing GLAST after 1 hr by scintillation counter in presence of 20 nM MPEP
Measurement: Kd = 7.2 nM (pChEMBL 8.140000343322754)
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: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat 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 = 2.6 nM (pChEMBL 8.59000015258789)
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), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]AZD9272 from human mGluR5 expressed in HEK293 cell membranes expressing GLAST after 1 hr by scintillation counter
Measurement: Ki = 17.9 nM (pChEMBL 7.75)
Descriptors: MW 291.25, ALogP 2.68, HBA 6, HBD 0, PSA 99.39, QED 0.72
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: Bombesin receptor subtype-3 (SINGLE PROTEIN), Mus musculus
UniProt: O54798
Assay: Agonist activity at mouse BRS3 expressed in HEK293 cells expressing aequorin measured for 30 secs by bioluminescence assay
Measurement: EC50 > 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: Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting
Measurement: IC50 = 1.72 nM (pChEMBL 8.760000228881836)
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: Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
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: Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
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: Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
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: Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
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: Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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: Displacement of [125I]-dY-peptide from human BRS-3 expressed in NFAT-CHO cells after 2 hrs by by liquid scintillation counting
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 573.6, ALogP 5.95, HBA 8, HBD 2, PSA 121.45, QED 0.31
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: Biological Assay: Assay Method 1: T84 frozen pellets (contents of 1-4x15 cm culture dishes) were homogenized in 300 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture was prepared from 50 uL of the cell homogenate, 10 uL of the test compound, and 40 uL of anandamide [1-3H-ethanolamine] (3H-AEA; Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 200 nM. The reaction mixture was incubated at rt for 1 hour (h). During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 uL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 uL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 uL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
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: Biological Assay: Assay Method 1: T84 frozen pellets (contents of 1-4x15 cm culture dishes) were homogenized in 300 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture was prepared from 50 uL of the cell homogenate, 10 uL of the test compound, and 40 uL of anandamide [1-3H-ethanolamine] (3H-AEA; Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 200 nM. The reaction mixture was incubated at rt for 1 hour (h). During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 uL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 uL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 uL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA).
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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 recombinant FAAH expressed in COS7 cells using anandamide as substrate
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
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: Biological Assay: Assay Method 1: T84 frozen pellets (contents of 1-4x15 cm culture dishes) were homogenized in 300 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture was prepared from 50 uL of the cell homogenate, 10 uL of the test compound, and 40 uL of anandamide [1-3H-ethanolamine] (3H-AEA; Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 200 nM. The reaction mixture was incubated at rt for 1 hour (h). During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 uL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 uL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 uL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Biological Assay: Assay Method 1: T84 frozen pellets (contents of 1-4x15 cm culture dishes) were homogenized in 300 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture was prepared from 50 uL of the cell homogenate, 10 uL of the test compound, and 40 uL of anandamide [1-3H-ethanolamine] (3H-AEA; Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 200 nM. The reaction mixture was incubated at rt for 1 hour (h). During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 uL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 uL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 uL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: Biological Assay: Assay Method 1: T84 frozen pellets (contents of 1-4x15 cm culture dishes) were homogenized in 300 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture was prepared from 50 uL of the cell homogenate, 10 uL of the test compound, and 40 uL of anandamide [1-3H-ethanolamine] (3H-AEA; Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 200 nM. The reaction mixture was incubated at rt for 1 hour (h). During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 uL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 uL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 uL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA).
Measurement: IC50 = 18 nM (pChEMBL 7.75)
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: Biological Assay: Assay Method 1: T84 frozen pellets (contents of 1-4x15 cm culture dishes) were homogenized in 300 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture was prepared from 50 uL of the cell homogenate, 10 uL of the test compound, and 40 uL of anandamide [1-3H-ethanolamine] (3H-AEA; Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 200 nM. The reaction mixture was incubated at rt for 1 hour (h). During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 uL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 uL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 uL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA).
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
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: Biological Assay: Assay Method 1: T84 frozen pellets (contents of 1-4x15 cm culture dishes) were homogenized in 300 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture was prepared from 50 uL of the cell homogenate, 10 uL of the test compound, and 40 uL of anandamide [1-3H-ethanolamine] (3H-AEA; Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 200 nM. The reaction mixture was incubated at rt for 1 hour (h). During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 uL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 uL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 uL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA).
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.59, ALogP 6.13, HBA 3, HBD 1, PSA 44.81, QED 0.52
Compound (SMILES): O=C(Nc1cccnc1)N1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)CC1
InChIKey: CTYVKSQPMCSUOR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH after 1 hr
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 422.92, ALogP 4.88, HBA 4, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): COc1cc(Br)cc(CN2CCN(C(=O)Nc3ccccc3)CC2)c1O
InChIKey: OTTYIWVAUNQAOB-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Biological Assay: Assay Method 1: T84 frozen pellets (contents of 1-4x15 cm culture dishes) were homogenized in 300 mL of FAAH assay buffer (125 mM Tris, 1 mM EDTA, 0.2% glycerol, 0.02% Triton X-100, 0.4 mM Hepes, pH 9). The assay mixture was prepared from 50 uL of the cell homogenate, 10 uL of the test compound, and 40 uL of anandamide [1-3H-ethanolamine] (3H-AEA; Perkin-Elmer, 10.3 Ci/mmol), which was added last, for a final tracer concentration of 200 nM. The reaction mixture was incubated at rt for 1 hour (h). During the incubation, 96-well Multiscreen filter plates (catalog number MAFCNOB50; Millipore, Bedford, Mass., USA) were loaded with 25 uL of activated charcoal (Multiscreen column loader, catalog number MACL09625, Millipore) and washed once with 100 uL of MeOH. Also during the incubation, 96-well DYNEX MicroLite plates (catalog number NL510410) were loaded with 100 uL of MicroScint40 (catalog number 6013641, Packard Bioscience, Meriden, Conn., USA).
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 420.31, ALogP 3.51, HBA 4, HBD 2, PSA 65.04, QED 0.79
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCCn1cc2ccccc2c1C#N
InChIKey: MDRAJBLIYXCTEC-BTSHEXGNSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 15990 nM (pChEMBL 4.800000190734863)
Descriptors: MW 478.55, ALogP 5.95, HBA 5, HBD 1, PSA 84.48, QED 0.28
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)NS(=O)(=O)c2cccs2)ccc1OCCn1cc2ccccc2c1C#N
InChIKey: VPTIIMVBILWEMO-IKSXBEDHSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 20260 nM (pChEMBL 4.690000057220459)
Descriptors: MW 623.76, ALogP 6.44, HBA 8, HBD 1, PSA 110.42, QED 0.16
Compound (SMILES): COc1cc(C/C=C/c2ccccc2/C=C/C(=O)O)ccc1OCC[n+]1c(C)cc(/C=C/C=C/c2ccc(N(C)C)cc2)cc1C.F[B-](F)(F)F
InChIKey: AAPXAUBEBZRKLQ-FZYAHIAHSA-O
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1R expressed in chem1 cells after 2hrs by beta counting
Measurement: Ki = 68625 nM (pChEMBL 4.159999847412109)
Descriptors: MW 615.79, ALogP 7.82, HBA 4, HBD 1, PSA 62.88, QED 0.09
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(C(F)(F)F)cc1
InChIKey: VKYSIJWKGXVHKX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from rat cerebral cortex alpha7 nAChR at 50 nM incubated for 2 hrs by microplate scintillation assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 336.33, ALogP 4.51, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: UYWOLUOTIQZQMZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 346.43, ALogP 2.9, HBA 4, HBD 1, PSA 59.06, QED 0.87
Compound (SMILES): NC(=O)c1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: QGEMISSKSNIODJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Antagonist activity at rat alpha4beta2 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced response after 2 to 6 days by two electrode voltage clamp assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 311.36, ALogP 2.59, HBA 3, HBD 2, PSA 68.01, QED 0.86
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ncccc4c3C2)CC1
InChIKey: QNQMLBYWCKPFEB-HZPDHXFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 391.48, ALogP 2.43, HBA 4, HBD 2, PSA 101.88, QED 0.84
Compound (SMILES): CN(C)C(=O)[C@@H]1CCCC[C@H]1C(=O)NCC#N
InChIKey: COAAWIOBUIHLMS-NXEZZACHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant CatL assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 237.3, ALogP 0.52, HBA 3, HBD 1, PSA 73.2, QED 0.73
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCCCC1
InChIKey: SNYYREXJNOFZFK-CHWSQXEVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant CatL assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.37, ALogP 1.45, HBA 3, HBD 1, PSA 73.2, QED 0.79
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2ccccc2C1
InChIKey: QOUJDAITQNPNTN-IAGOWNOFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant CatL assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay
Measurement: IC50 = 3110 nM (pChEMBL 5.510000228881836)
Descriptors: MW 325.41, ALogP 2.02, HBA 3, HBD 1, PSA 73.2, QED 0.86
Compound (SMILES): CN1CCN(C(=O)[C@@H]2CCCC[C@H]2C(=O)NCC#N)CC1
InChIKey: AMBNSCOYCMLIBF-CHWSQXEVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant CatL assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 292.38, ALogP 0.21, HBA 4, HBD 1, PSA 76.44, QED 0.75
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCN(c2ccccc2)CC1
InChIKey: LNCZYHBVFQTPDF-QZTJIDSGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant CatL assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 1.78, HBA 4, HBD 1, PSA 76.44, QED 0.84
Compound (SMILES): N#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: FLFQFDSLOURIOC-HUUCEWRRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant CatL assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 382.44, ALogP 2.64, HBA 3, HBD 2, PSA 88.99, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(F)cc4c3C2)CC1
InChIKey: HGJTURTZFKNELD-HZPDHXFCSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant CatL assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 408.48, ALogP 3.17, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): C[C@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: DPGSGMKMVPXXPU-FVQBIDKESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant CatL assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.47, ALogP 3.03, HBA 3, HBD 2, PSA 88.99, QED 0.84
Compound (SMILES): C[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: DPGSGMKMVPXXPU-NUEKZKHPSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant CatL assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 396.47, ALogP 3.03, HBA 3, HBD 2, PSA 88.99, QED 0.84
Compound (SMILES): CC(C)(C)[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1
InChIKey: UURLOHJPNABCHM-DRSNIGMVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human recombinant CatL assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage by QFRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.55, ALogP 4.05, HBA 3, HBD 2, PSA 88.99, QED 0.76
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccccc4c3C2)CC1
InChIKey: YOIFKTNHQMFUDH-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 390.49, ALogP 3.03, HBA 3, HBD 2, PSA 88.99, QED 0.84
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4c(F)cccc4c3C2)CC1
InChIKey: DFWBUMFMCGXLEW-HZPDHXFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 408.48, ALogP 3.17, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4cc(F)ccc4c3C2)CC1
InChIKey: MIOKYZZTPMKVEG-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 408.48, ALogP 3.17, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4cccc(F)c4c3C2)CC1
InChIKey: XHSHPTAZQWFHLY-HUUCEWRRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 408.48, ALogP 3.17, HBA 3, HBD 2, PSA 88.99, QED 0.82
Compound (SMILES): Cn1c2c(c3c(F)c(F)ccc31)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC2
InChIKey: SUBUSLSTRVSPPW-HUUCEWRRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 440.49, ALogP 3.32, HBA 4, HBD 1, PSA 78.13, QED 0.8
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(Cl)cc4c3C2)CC1
InChIKey: XQUAGZLGGXLBJT-HZPDHXFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 424.93, ALogP 3.68, HBA 3, HBD 2, PSA 88.99, QED 0.79
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
InChIKey: UKAKUYCJZPXURE-IAGOWNOFSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 420.51, ALogP 3.04, HBA 4, HBD 2, PSA 98.22, QED 0.79
Compound (SMILES): N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCc3[nH]c4ccc(C(F)(F)F)cc4c3C2)CC1
InChIKey: DQIAQOULNLHSCO-HZPDHXFCSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 458.48, ALogP 4.05, HBA 3, HBD 2, PSA 88.99, QED 0.73
Compound (SMILES): CC(C)c1ccc2[nH]c3c(c2c1)CN(C(=O)[C@@H]1CCCC[C@H]1C(=O)NC1(C#N)CC1)CC3
InChIKey: GXGPSYNIHMEZMU-RTBURBONSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant CatK assessed as suppression of enzyme-mediated Z-Phe-Arg-AMC cleavage incubated for 1 hrs by QFRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.57, ALogP 4.15, HBA 3, HBD 2, PSA 88.99, QED 0.76
Compound (SMILES): Cc1c2c(cc[n+]1Cc1ccccc1)c1ccc(OCc3ccccc3)cc1n2Cc1ccccc1.[Br-]
InChIKey: SEZZOMVRRQGVSJ-UHFFFAOYSA-M
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of PLK2 (unknown origin)
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 469.61, ALogP 7.07, HBA 2, HBD 0, PSA 18.04, QED 0.23
Compound (SMILES): CC(CCSCC[C@H](N)C(=O)O)CCC(N)C(=O)O
InChIKey: DIYYUYXXASDSMO-RTBKNWGFSA-N
Target: S-methylmethionine--homocysteine S-methyltransferase BHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2M3
Assay: Inhibition of recombinant human BHMT2 expressed in Escherichia coli BL31(DE3)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 292.4, ALogP 0.74, HBA 5, HBD 4, PSA 126.64, QED 0.41
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: VORWCQRDADUXEU-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 251.29, ALogP -1.05, HBA 4, HBD 3, PSA 132.35, QED 0.63
Compound (SMILES): NS(=O)(=O)NCc1ccc(S(N)(=O)=O)cc1
InChIKey: WEYGZQQLPVXLMS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 265.32, ALogP -1.37, HBA 4, HBD 3, PSA 132.35, QED 0.62
Compound (SMILES): NS(=O)(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: NZWMUGOJBSVZKN-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 279.34, ALogP -1.33, HBA 4, HBD 3, PSA 132.35, QED 0.62
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: JQMALFLZDMKPSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 406.47, ALogP -0.25, HBA 6, HBD 4, PSA 178.52, QED 0.51
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: WOATTXUAKZAKNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 420.49, ALogP -0.57, HBA 6, HBD 4, PSA 178.52, QED 0.47
Compound (SMILES): NS(=O)(=O)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: YFWOWWDUHIFYJS-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant CA12 catalytic domain preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 434.52, ALogP -0.53, HBA 6, HBD 4, PSA 178.52, QED 0.43