lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: KIRVLPVFDKQTQF-BVSPDFHBSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1646.95
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(-c3ccccc3)cc2)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NEZJXKKVAAYZDD-FGKMWJJFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 1672.99
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: HCEITYKMCSXXGB-RSXGRFIASA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1569.86
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: GZWGEWCWRAMJIB-TWLSXMBOSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 1645.96
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PRYYHHFRVDNBGC-HOFFULRPSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 1595.9
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: VEILVGZVAAYSGV-LPUQDNEISA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 1585.87
Compound (SMILES): C[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC1=O
InChIKey: APKRYKHCQYCPOP-GWRXOYJXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 1559.83
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: QYTCKLVMQSPBHM-XBDJTHPXSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1685.99
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JSYBMOUNBDELGQ-OBCYGROVSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1685.99
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: DQERTDAJMWQGCP-JCSVUNJHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 1761.82
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccc(-c3ccccc3)cc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: JNZZLOWHYPHQNM-SDPBZCNWSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Antagonist activity at mouse MC3 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: Kd = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 1712.02
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](C)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: WZWRPPXTHKSPII-YVFDGVDHSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1550.82
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCCN)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NWHFBPXVJZXMAY-UQNATJPTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 1607.91
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCCNC(=N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: OPOVMSXOYHIUDD-UQNATJPTSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1649.95
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)[C@]23CCCN2C(=O)[C@@H](CSCC3=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: UPVUZHSJQHSUQD-DQRIJPQFSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity at mouse MC5 receptor expressed in HEK293 cells after 6 hrs by cAMP-based beta-galactosidase reporter gene assay
Measurement: EC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1547.81
Compound (SMILES): COC(=O)c1ccc2c3c(n(CCCN(C)C)c(=O)c2c1)-c1ccccc1C3=O.Cl
InChIKey: AECAMXFZXFTMSH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 19460 nM (pChEMBL 4.710000038146973)
Descriptors: MW 390.44, ALogP 2.95, HBA 6, HBD 0, PSA 68.61, QED 0.49
Compound (SMILES): Cc1ccc2c(Sc3ccc(C(F)(F)F)cc3)c(C(=O)O)[nH]c2c1
InChIKey: OPCIYSSDOTVKTK-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 351.35, ALogP 5.34, HBA 2, HBD 2, PSA 53.09, QED 0.67
Compound (SMILES): Cc1ccc2c(Sc3ccc(Cl)cc3Cl)c(C(=O)O)[nH]c2c1
InChIKey: OCZRNBFZMJYOBR-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 352.24, ALogP 5.63, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): Cc1ccc2c(Sc3ccc(Cl)c(Cl)c3)c(C(=O)O)[nH]c2c1
InChIKey: UGIXPZNFYAQTAH-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 352.24, ALogP 5.63, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): Cc1cccc2c(Sc3ccc(Cl)c(Cl)c3)c(C(=O)O)[nH]c12
InChIKey: BPJQHTLIFTTXAO-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 352.24, ALogP 5.63, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): CCc1ccc2c(Sc3ccc(Cl)c(Cl)c3)c(C(=O)O)[nH]c2c1
InChIKey: GFEHQTBISQVZNP-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 366.27, ALogP 5.89, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): Cc1ccc2c(Sc3cc(Cl)cc(Cl)c3)c(C(=O)O)[nH]c2c1
InChIKey: ZFDYJSAPGBAVRK-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 352.24, ALogP 5.63, HBA 2, HBD 2, PSA 53.09, QED 0.64
Compound (SMILES): CCc1ccc2c(Sc3cc(Cl)cc(Cl)c3)c(C(=O)O)[nH]c2c1
InChIKey: JJMDJVIEEWWBMB-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.27, ALogP 5.89, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): O=C(O)c1[nH]c2ccccc2c1Sc1cc(Cl)cc(Cl)c1
InChIKey: ZKGHGQYWGJUDSG-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 338.22, ALogP 5.32, HBA 2, HBD 2, PSA 53.09, QED 0.68
Compound (SMILES): COC(=O)c1[nH]c2cc(C)ccc2c1Sc1ccccc1
InChIKey: QUBLUTKSZRAFKW-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 297.38, ALogP 4.41, HBA 3, HBD 1, PSA 42.09, QED 0.73
Compound (SMILES): Cc1ccc2c(Sc3cc(Cl)c(Cl)cc3Cl)c(C(=O)O)[nH]c2c1
InChIKey: XXCASCVAMIEIHF-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 386.69, ALogP 6.29, HBA 2, HBD 2, PSA 53.09, QED 0.52
Compound (SMILES): Cc1cccc2c(Sc3cc(Cl)c(Cl)cc3Cl)c(C(=O)O)[nH]c12
InChIKey: YVSBDRKPHCAOHQ-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 386.69, ALogP 6.29, HBA 2, HBD 2, PSA 53.09, QED 0.52
Compound (SMILES): Cc1cccc2[nH]c(C(=O)O)c(Sc3cc(Cl)c(Cl)cc3Cl)c12
InChIKey: CRTHTJYRRIVKDS-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 386.69, ALogP 6.29, HBA 2, HBD 2, PSA 53.09, QED 0.52
Compound (SMILES): Cc1ccc2c(Sc3cc(Cl)cc(Cl)c3)c(CCC(N)=O)[nH]c2c1
InChIKey: BUCMJAVKKILLJB-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 379.31, ALogP 5.35, HBA 2, HBD 2, PSA 58.88, QED 0.63
Compound (SMILES): Cc1ccc2c(Sc3cc(Cl)cc(Cl)c3)c(CC(N)=O)[nH]c2c1
InChIKey: IWRLJIDHDZUKJF-UHFFFAOYSA-N
Target: Uracil-DNA glycosylase (SINGLE PROTEIN), Vaccinia virus (strain Copenhagen) (VACV)
UniProt: P20536
Assay: Viral Plaque Reduction Assay: African green monkey kidney BSC-1 cells were grown in Dulbecco's modified Eagle medium (DMEM) supplemented with 10% fetal bovine serum (FBS) (Gibco BRL Life Technologies, Gaithersburg, Md.) and 0.1% gentamicin antibiotic at 37° C. in a humidified 5% CO2 environment. Confluent BSC-1 cells were infected with vaccinia virus at an MOI of 0.005 in 48-well plate. The test compounds and control cidofovir were dissolved in DMSO and diluted with the medium. One hour post infection, 400 uL of the test compounds and control were added per well at concentrations ranging from 200 nM to 200 uM and incubated at 37° C. for 16 hours. A 5% solution of formaldehyde in PBS was used to fix the cells. After washing twice with PBS, the plate was stained with 0.2% crystal violet in 50% ethanol.
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 365.29, ALogP 4.96, HBA 2, HBD 2, PSA 58.88, QED 0.69
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(c2ccc(C(C)(C)C#N)cc2)CC1
InChIKey: VQMVPKAEWRRWNJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 541.53, ALogP 6.51, HBA 6, HBD 1, PSA 77.19, QED 0.39
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(c2ccc(C3(C#N)CCOCC3)cc2)CC1
InChIKey: ZRTVTZFNBXQOFO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 583.56, ALogP 6.28, HBA 7, HBD 1, PSA 86.42, QED 0.37
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(C(=O)c2ccc(C(C)(C)C)cc2)CC1
InChIKey: XNUBWHNBLUYYGB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 558.55, ALogP 6.64, HBA 5, HBD 1, PSA 70.47, QED 0.38
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(C(=O)Nc2ccccc2)CC1
InChIKey: MNVFGHWANGZIIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 517.46, ALogP 5.73, HBA 5, HBD 2, PSA 82.5, QED 0.45
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIKey: BRZHJHAPMRPFRX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 572.95, ALogP 5.54, HBA 6, HBD 1, PSA 87.54, QED 0.42
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(Cc2ccccc2)CC1
InChIKey: VDECKCDOMOEZAO-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.46, ALogP 5.7, HBA 5, HBD 1, PSA 53.4, QED 0.48
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1-c1ccc(N2CCCCC2)cc1
InChIKey: MDAICZRALWGQPI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 474.44, ALogP 5.84, HBA 5, HBD 1, PSA 53.4, QED 0.5
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1CC1CCN(c2ccccc2)CC1
InChIKey: KEAMTGBZFBGINJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.46, ALogP 5.78, HBA 5, HBD 1, PSA 53.4, QED 0.48
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(c2ccccc2)CC1
InChIKey: NNPJKGJLZBWICB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.44, ALogP 5.71, HBA 5, HBD 1, PSA 53.4, QED 0.52
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(c2ccc(C(C)(C)C(=O)O)cc2)CC1
InChIKey: IOFHOVNDVPKGMU-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.53, ALogP 6.07, HBA 6, HBD 2, PSA 90.7, QED 0.36
Compound (SMILES): COC(=O)C(C)(C)c1ccc(N2CCC(n3c(NC(C)C)nc4c(C(=O)N(C)C)c(Cl)c(Cl)cc43)CC2)cc1
InChIKey: REMGFZJNRXPOSB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 574.55, ALogP 6.16, HBA 7, HBD 1, PSA 79.7, QED 0.34
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(c2ccc(OC(C)C)cc2)CC1
InChIKey: NALJATVDFZCVNT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 532.52, ALogP 6.49, HBA 6, HBD 1, PSA 62.63, QED 0.38
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(c2ccc(C3CCCCC3)cc2)CC1
InChIKey: QKLUZQVEUCSWEW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 556.58, ALogP 7.75, HBA 5, HBD 1, PSA 53.4, QED 0.34
Compound (SMILES): CC(C)Nc1nc2c(C(=O)N(C)C)c(Cl)c(Cl)cc2n1C1CCN(c2ccc(C(C)(C)C)cc2)CC1
InChIKey: GKUZMFYPZGGUIN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 50.1 nM (pChEMBL 7.300000190734863)
Descriptors: MW 530.54, ALogP 7, HBA 5, HBD 1, PSA 53.4, QED 0.39
Compound (SMILES): Cc1ccc(N2CCC(n3c(NC(C)C)nc4c(C(=O)N(C)C)c(Cl)c(Cl)cc43)CC2)cc1
InChIKey: DRVCWROMDWJSRC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 488.46, ALogP 6.02, HBA 5, HBD 1, PSA 53.4, QED 0.48
Compound (SMILES): Cc1cccc(N2CCC(n3c(NC(C)C)nc4c(C(=O)N(C)C)c(Cl)c(Cl)cc43)CC2)c1
InChIKey: MPUJUCYMZJFDRR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human recombinant TRPV4 expressed in BacMam virus infected HEK MSRII cells assessed as inhibition of GSK1016790A-induced calcium immobilization treated 10 mins prior to TRPV4 agonist, GSK1016790A by FLIPR assay
Measurement: IC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 488.46, ALogP 6.02, HBA 5, HBD 1, PSA 53.4, QED 0.48
Compound (SMILES): COc1cccc2c1-c1[nH]nc(Nc3ccccc3)c1C2
InChIKey: ZAOHNHWJNZFHCJ-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 277.33, ALogP 3.73, HBA 3, HBD 2, PSA 49.94, QED 0.6
Compound (SMILES): c1ccc(Nc2n[nH]c3c2Cc2cc4c(cc2-3)OCO4)cc1
InChIKey: UMMHERUASLETGN-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 291.31, ALogP 3.45, HBA 4, HBD 2, PSA 59.17, QED 0.59
Compound (SMILES): COc1ccc(Nc2n[nH]c3c2Cc2ccccc2-3)cc1
InChIKey: DSOLTOIQZRMXJS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 277.33, ALogP 3.73, HBA 3, HBD 2, PSA 49.94, QED 0.6
Compound (SMILES): COc1cccc(Nc2n[nH]c3c2Cc2ccccc2-3)c1
InChIKey: LGVUDXPSQQHMDW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 277.33, ALogP 3.73, HBA 3, HBD 2, PSA 49.94, QED 0.6
Compound (SMILES): COc1ccc(Nc2n[nH]c3c2Cc2ccccc2-3)cc1OC
InChIKey: XYVKBUFAAYLDLV-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 307.35, ALogP 3.74, HBA 4, HBD 2, PSA 59.17, QED 0.6
Compound (SMILES): c1ccc2c(c1)Cc1c(Nc3ccc4c(c3)OCO4)n[nH]c1-2
InChIKey: PCDNKCLEZUFGIW-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 291.31, ALogP 3.45, HBA 4, HBD 2, PSA 59.17, QED 0.59
Compound (SMILES): c1ccc2c(c1)Cc1c(Nc3ccc4c(c3)OCCO4)n[nH]c1-2
InChIKey: CGZKSZVSWAAUHE-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 305.34, ALogP 3.5, HBA 4, HBD 2, PSA 59.17, QED 0.59
Compound (SMILES): COc1cccc2c1Cc1c(Nc3ccc4c(c3)OCCO4)n[nH]c1-2
InChIKey: PAVLSHIVDAAQRY-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human HeLa cells expressing HRE-Luc after 12 hrs by luciferase reporter gene assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 335.36, ALogP 3.5, HBA 5, HBD 2, PSA 68.4, QED 0.6
Compound (SMILES): CC1(C)C[C@H](c2ccc(C#N)cc2)c2cn[nH]c21
InChIKey: JEQXJADJNHKUFF-GFCCVEGCSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase transfected in chinese hamster V79 cells after 24 hrs by LC-MS method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 237.31, ALogP 3.09, HBA 2, HBD 1, PSA 52.47, QED 0.83
Compound (SMILES): CC1(C)CC(c2ccc(C#N)cc2F)c2cn[nH]c21
InChIKey: DKPBULSMFZCDET-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase transfected in chinese hamster V79 cells after 24 hrs by LC-MS method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 255.3, ALogP 3.23, HBA 2, HBD 1, PSA 52.47, QED 0.85
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5cccc(N6CC[C@H](F)C6)c5)nc4c3)nc12
InChIKey: TZQFQCFDWSALEU-IBGZPJMESA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by LE-PDE10A inhibition assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 427.49, ALogP 4.27, HBA 7, HBD 0, PSA 63.62, QED 0.43
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccn5)nc4c3)nc12
InChIKey: OBNOZLWMUAPLLI-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by LE-PDE10A inhibition assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 341.38, ALogP 3.12, HBA 7, HBD 0, PSA 73.27, QED 0.49
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccn4cc(-c5ccccc5)nc4c3)nc12
InChIKey: IQYYYEWMSRLEIX-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of PDE10A (unknown origin) by LE-PDE10A inhibition assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 340.39, ALogP 3.72, HBA 6, HBD 0, PSA 60.38, QED 0.49
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)c1ccc(N)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: FJKDUHWEJJLMQP-KDAQYEFXSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase-6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 557.07, ALogP 1.58, HBA 7, HBD 4, PSA 175.97, QED 0.33
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C(=O)N1CC[C@H]1C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(=O)O
InChIKey: RGINHWLPKMMZFM-HNRLDMCXSA-N
Target: Caspase-6 (SINGLE PROTEIN), Homo sapiens
UniProt: P55212
Assay: Inhibition of caspase-6 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 638.7, ALogP 0.41, HBA 9, HBD 5, PSA 225.58, QED 0.19
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: TZYPGHKDMYMBID-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 89.99 nM (pChEMBL 7.050000190734863)
Descriptors: MW 456.48, ALogP 3.54, HBA 9, HBD 1, PSA 122.79, QED 0.47
Compound (SMILES): CC(C)Oc1cccc(-c2ccccc2Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c1
InChIKey: SZRDNNMSNNKJLB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 89.99 nM (pChEMBL 7.050000190734863)
Descriptors: MW 492.58, ALogP 5.46, HBA 8, HBD 1, PSA 114.2, QED 0.35
Compound (SMILES): CCn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: ULOIBBJACIEJBG-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 89.99 nM (pChEMBL 7.050000190734863)
Descriptors: MW 469.52, ALogP 4.63, HBA 8, HBD 1, PSA 109.9, QED 0.42
Compound (SMILES): COCc1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2F)c(-c2ccnn2C)c1
InChIKey: GPNBERGPZKRGNB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 89.99 nM (pChEMBL 7.050000190734863)
Descriptors: MW 474.54, ALogP 4.42, HBA 8, HBD 1, PSA 95.34, QED 0.41
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3nccs3)cc2C#N)cc1
InChIKey: DGSKRJXDSBATMU-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 89.99 nM (pChEMBL 7.050000190734863)
Descriptors: MW 519.53, ALogP 5.51, HBA 8, HBD 1, PSA 109.9, QED 0.34
Compound (SMILES): O=S(=O)(Nc1cscn1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2cn[nH]c2)cc1F
InChIKey: GGTDAPQKOFUQQJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 90.99 nM (pChEMBL 7.039999961853027)
Descriptors: MW 518.9, ALogP 5.94, HBA 6, HBD 2, PSA 96.97, QED 0.31
Compound (SMILES): Cn1nccc1-c1cc(F)ccc1Oc1ccc(S(=O)(=O)Nc2ncc(F)s2)cc1C#N
InChIKey: LIHKWMXBRODXHS-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 90.99 nM (pChEMBL 7.039999961853027)
Descriptors: MW 473.49, ALogP 4.29, HBA 8, HBD 1, PSA 109.9, QED 0.45
Compound (SMILES): Cn1nc(C(F)(F)F)cc1-c1ccc(Oc2ccc(S(=O)(=O)Nc3ncns3)cc2C#N)c(C#N)c1
InChIKey: USAINTQUBWLKKM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 531.5, ALogP 4.29, HBA 10, HBD 1, PSA 146.58, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(Cl)c1
InChIKey: PEITWXZUQVUAQP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 94.99 nM (pChEMBL 7.019999980926514)
Descriptors: MW 462.32, ALogP 4.77, HBA 6, HBD 2, PSA 109.86, QED 0.43
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(F)cc1C1CCOCC1
InChIKey: PSHSWKBJPYSVPF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 96.01 nM (pChEMBL 7.019999980926514)
Descriptors: MW 460.51, ALogP 4.04, HBA 8, HBD 1, PSA 114.2, QED 0.59
Compound (SMILES): Cc1ncsc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2nccs2)cc1C#N
InChIKey: DLEFTDNZXSACRN-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 96.01 nM (pChEMBL 7.019999980926514)
Descriptors: MW 489, ALogP 5.69, HBA 8, HBD 1, PSA 104.97, QED 0.37
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(F)cc1-c1ccnc(N)c1
InChIKey: YQULFLJWGHJWBJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 97.01 nM (pChEMBL 7.010000228881836)
Descriptors: MW 501.95, ALogP 5.04, HBA 8, HBD 2, PSA 130.99, QED 0.38
Compound (SMILES): CCn1nc(C(F)(F)F)cc1-c1ccc(Oc2cc(F)c(S(=O)(=O)Nc3nccs3)cc2Cl)cc1
InChIKey: WXACTBKGQMBUPJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 97.01 nM (pChEMBL 7.010000228881836)
Descriptors: MW 546.96, ALogP 6.43, HBA 7, HBD 1, PSA 86.11, QED 0.27
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncc(Cl)s2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1
InChIKey: ZNBJMQILIBZGMI-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 97.01 nM (pChEMBL 7.010000228881836)
Descriptors: MW 518.41, ALogP 5.56, HBA 8, HBD 2, PSA 130.99, QED 0.34
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1cc(Cl)c(Oc2ccc(OC(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: ZLHJMXHMXZOSQL-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 98.99 nM (pChEMBL 7)
Descriptors: MW 541.87, ALogP 5.22, HBA 8, HBD 1, PSA 116.19, QED 0.32
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2nncs2)ccc1Oc1ccc(OC(F)(F)F)cc1-c1ccnnc1
InChIKey: XFMWPKMJARDZOB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 520.47, ALogP 4.36, HBA 10, HBD 1, PSA 139.98, QED 0.38
Compound (SMILES): O=S(=O)(Nc1ncns1)c1cc(F)c(Oc2ccccc2-c2ccccc2)cc1F
InChIKey: RQOWXMZEKTXBOP-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 445.47, ALogP 5.08, HBA 6, HBD 1, PSA 81.18, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1C1CNC1
InChIKey: RNRFVYZUMXVOFB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of NaV1.7 ion channel (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 447.93, ALogP 3.34, HBA 8, HBD 2, PSA 117, QED 0.59