lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)cc1.Cl
InChIKey: OKRUUWLFDLPMHL-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 25910 nM (pChEMBL 4.590000152587891)
Descriptors: MW 391.48, ALogP 3.48, HBA 4, HBD 5, PSA 122.92, QED 0.31
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3cccc(Br)c3)n[nH]2)cc1
InChIKey: NFHLUTIMMNCBFU-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 13110 nM (pChEMBL 4.880000114440918)
Descriptors: MW 399.25, ALogP 3.4, HBA 3, HBD 5, PSA 119.68, QED 0.34
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3cccc4ccccc34)n[nH]2)cc1
InChIKey: PBTDUNFKBBQNMC-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 24380 nM (pChEMBL 4.610000133514404)
Descriptors: MW 370.42, ALogP 3.79, HBA 3, HBD 5, PSA 119.68, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)cc1.Cl
InChIKey: UMYVZVXWLJKDHO-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 376.46, ALogP 3.93, HBA 3, HBD 5, PSA 119.68, QED 0.35
Compound (SMILES): Cc1cccc(C)c1NC(=O)c1cc(-c2ccc(NC(=N)N)cc2)[nH]n1.Cl
InChIKey: JNZRMNCMEZZLAZ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 348.41, ALogP 3.25, HBA 3, HBD 5, PSA 119.68, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)cc1OC.Cl
InChIKey: QJTNAFQFWRFUJY-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 3440 nM (pChEMBL 5.460000038146973)
Descriptors: MW 380.41, ALogP 2.65, HBA 5, HBD 5, PSA 138.14, QED 0.33
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccc(O)cc3)n[nH]2)cc1
InChIKey: MDCPOPQPZLZBCQ-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 28330 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.36, ALogP 2.34, HBA 4, HBD 6, PSA 139.91, QED 0.25
Compound (SMILES): N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccc(Nc4ccccc4)cc3)n[nH]2)cc1
InChIKey: UMRJGHVQMZQRCY-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 26770 nM (pChEMBL 4.570000171661377)
Descriptors: MW 411.47, ALogP 4.38, HBA 4, HBD 6, PSA 131.71, QED 0.21
Compound (SMILES): COc1cccc(NC(=O)c2cc(-c3ccc(NC(=N)N)cc3)[nH]n2)c1.Cl
InChIKey: NURMHHOUQRCXMA-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 350.38, ALogP 2.64, HBA 4, HBD 5, PSA 128.91, QED 0.36
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)Nc3ccc(C(F)(F)F)cc3)n[nH]2)cc1
InChIKey: RXKYBSUZHJYONG-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 = 16550 nM (pChEMBL 4.78000020980835)
Descriptors: MW 388.35, ALogP 3.65, HBA 3, HBD 5, PSA 119.68, QED 0.35
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(NC(=N)N)cc2)[nH]n1.Cl
InChIKey: SBYGQRZIKAMLCH-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 273.3, ALogP 1.56, HBA 4, HBD 4, PSA 116.88, QED 0.38
Compound (SMILES): Cl.N=C(N)Nc1ccc(-c2cc(C(=O)O)n[nH]2)cc1
InChIKey: LDDPFGPQSSMTDV-UHFFFAOYSA-N
Target: Acrosin (SINGLE PROTEIN), Homo sapiens
UniProt: P10323
Assay: Inhibition of acrosin in human liquefied human semen using BAPNA incubated at 37.8 degC for 3 hrs by spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.24, ALogP 1.08, HBA 3, HBD 5, PSA 127.88, QED 0.41
Compound (SMILES): NC(=S)c1ccc(C(=O)O)cc1
InChIKey: GVEVKAIAOIRIAL-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from Sprague-Dawley rat liver Sigma 2 receptor incubated for 120 mins in presence of [3H]-(+)-pentazocine by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 181.22, ALogP 1.02, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): [Na+].[Na+].[S-]S[S-]
InChIKey: OLPXIHXXKBDZES-UHFFFAOYSA-L
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Activation of TRPA1 in rat astrocytes assessed as induction of Ca2+ influx by calcium green-1/acetoxymethyl ester-based fluorescence assay
Measurement: EC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 98.22, ALogP 1.41, HBA 3, HBD 2, PSA 0, QED 0.34
Compound (SMILES): C/C=C(\C)C(=O)OC1c2c(ccc3ccc(=O)oc23)OC(C)(C)C1OC(=O)/C(C)=C/C
InChIKey: PNTWXEIQXBRCPS-FNCQTZNRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human LS180 cells after 90 mins by rhodamine123 cell exclusion method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 426.47, ALogP 4.39, HBA 7, HBD 0, PSA 92.04, QED 0.41
Compound (SMILES): CC(=O)Oc1cc(OC(C)=O)c2ccc(=O)oc2c1CC=C(C)C
InChIKey: LHDJBZLGXJRNPO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human LS180 cells after 90 mins by rhodamine123 cell exclusion method
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 330.34, ALogP 3.15, HBA 6, HBD 0, PSA 82.81, QED 0.37
Compound (SMILES): C=CC(C)(C)c1cc2cc3c(cc2oc1=O)OC(C)(C)C=C3
InChIKey: DWYNSYAYGXNRPD-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human LS180 cells after 90 mins by rhodamine123 cell exclusion method
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 296.37, ALogP 4.44, HBA 3, HBD 0, PSA 39.44, QED 0.61
Compound (SMILES): COc1cc(NC(=O)c2ccccn2)ccc1C#Cc1ccccc1Cl
InChIKey: BUSQIFHZIPWBGS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Positive allosteric modulator activity at rat mGlu4 receptor expressed in HEK293 cells assessed as effect on L-AP4-induced inositol phosphate accumulation incubated for 30 mins by florescence assay
Measurement: EC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 362.82, ALogP 4.4, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): COc1cc(C#Cc2ccccn2)ccc1NC(=O)c1ccccc1Cl
InChIKey: YGCWILYKHYWVLY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulator activity at rat mGlu5 receptor expressed in HEK293 cells assessed as effect on quisqualate-induced inositol phosphate accumulation incubated for 30 mins by florescence assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 362.82, ALogP 4.4, HBA 3, HBD 1, PSA 51.22, QED 0.7
Compound (SMILES): CCn1cc(N2CCN(Cc3nc4c5cccc(OC)c5nc(N)n4n3)[C@H](C)C2)cn1
InChIKey: BWISKVKXIBGNEZ-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 19780 nM (pChEMBL 4.699999809265137)
Descriptors: MW 421.51, ALogP 1.8, HBA 10, HBD 1, PSA 102.63, QED 0.52
Compound (SMILES): COc1cccc2c1nc(N)n1nc(CN3CCN(c4cnn(C(C)(C)C)c4)C[C@H]3C)nc21
InChIKey: NJFOJBCWSPNWOZ-OAHLLOKOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of human adenosine A1 receptor
Measurement: Ki = 19150 nM (pChEMBL 4.71999979019165)
Descriptors: MW 449.56, ALogP 2.53, HBA 10, HBD 1, PSA 102.63, QED 0.51
Compound (SMILES): NC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: AEMWHCBMHIEPMC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 443.31, ALogP 5.49, HBA 2, HBD 1, PSA 63.4, QED 0.58
Compound (SMILES): NC(=O)c1cccc(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: CETGZCOAWCGLHK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 408.86, ALogP 4.84, HBA 2, HBD 1, PSA 63.4, QED 0.67
Compound (SMILES): Cc1ccc(C(N)=O)cc1-c1ccc2c(c1)CCCN2C(=O)c1c(F)cccc1Cl
InChIKey: OZARNVGWZFWDJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 422.89, ALogP 5.15, HBA 2, HBD 1, PSA 63.4, QED 0.63
Compound (SMILES): COc1ccc(C(N)=O)cc1-c1ccc2c(c1)CCCN2C(=O)c1c(F)cccc1Cl
InChIKey: CNQARGNTGJZZIE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 438.89, ALogP 4.85, HBA 3, HBD 1, PSA 72.63, QED 0.63
Compound (SMILES): NC(=O)c1ccc(F)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: JDPDWBZZIQXSOP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 426.85, ALogP 4.98, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): NC(=O)c1cc(F)cc(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: IKBZTXSRFWVJFF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 426.85, ALogP 4.98, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): NC(=O)c1cc(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)ccc1F
InChIKey: YOLLUTSUMZFIIN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 426.85, ALogP 4.98, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): NC(=O)c1cc(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c(F)cc1F
InChIKey: QZJNSKWLYJUKGF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 444.84, ALogP 5.12, HBA 2, HBD 1, PSA 63.4, QED 0.61
Compound (SMILES): NC(=O)c1cc(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c(Cl)cc1F
InChIKey: PUILQZCIKSJEMI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 461.3, ALogP 5.63, HBA 2, HBD 1, PSA 63.4, QED 0.55
Compound (SMILES): CNC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: NWECRSKQCPBSPW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.33, ALogP 5.75, HBA 2, HBD 1, PSA 49.41, QED 0.54
Compound (SMILES): CN(C)C(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: LUPCFOKIEMKVDZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 471.36, ALogP 6.09, HBA 2, HBD 0, PSA 40.62, QED 0.46
Compound (SMILES): CCNC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: WGZKXNQOGDECPP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 471.36, ALogP 6.14, HBA 2, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): O=C(NC1CCCC1)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: MDIPXKVAIMQBBC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 511.42, ALogP 7.06, HBA 2, HBD 1, PSA 49.41, QED 0.41
Compound (SMILES): O=C(NCCO)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: IXUJEUHLFZDQMM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 487.36, ALogP 5.11, HBA 3, HBD 2, PSA 69.64, QED 0.53
Compound (SMILES): O=C(NCC(O)CO)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: KYHLZTDXNPEEPH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 517.38, ALogP 4.48, HBA 4, HBD 3, PSA 89.87, QED 0.45
Compound (SMILES): COCCNC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: AIWBYXKXIDKBKU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 501.39, ALogP 5.77, HBA 3, HBD 1, PSA 58.64, QED 0.44
Compound (SMILES): O=C(NCCN1CCOCC1)c1ccc(Cl)c(-c2ccc3c(c2)CCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: OKWYLCCVQYOKBT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 556.47, ALogP 5.45, HBA 4, HBD 1, PSA 61.88, QED 0.44
Compound (SMILES): NC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: USNNZYNCCWYCKM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 429.28, ALogP 5.1, HBA 2, HBD 1, PSA 63.4, QED 0.63
Compound (SMILES): NC(=O)c1ccc(Cl)c(-c2ccc3c(c2)CCCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: FURKUIQVJAXHAH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 457.33, ALogP 5.88, HBA 2, HBD 1, PSA 63.4, QED 0.53
Compound (SMILES): CC1CCc2cc(-c3cc(C(N)=O)ccc3Cl)ccc2N1C(=O)c1c(F)cccc1Cl
InChIKey: PEXFKQPHYOPFPY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.33, ALogP 5.88, HBA 2, HBD 1, PSA 63.4, QED 0.53
Compound (SMILES): CC1(C)Cc2cc(-c3cc(C(N)=O)ccc3Cl)ccc2N(C(=O)c2c(F)cccc2Cl)C1
InChIKey: ZSMGSVGOQSVDME-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 471.36, ALogP 6.13, HBA 2, HBD 1, PSA 63.4, QED 0.5
Compound (SMILES): CC1(C)CCN(C(=O)c2c(F)cccc2Cl)c2ccc(-c3cc(C(N)=O)ccc3Cl)cc21
InChIKey: NZBXODFWVBTRFJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 471.36, ALogP 6.23, HBA 2, HBD 1, PSA 63.4, QED 0.49
Compound (SMILES): NC(=O)c1ccc(Cl)c(-c2ccc3c(c2)C(F)(F)CCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: SCUQRQCKOSKVFL-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 479.29, ALogP 6.04, HBA 2, HBD 1, PSA 63.4, QED 0.5
Compound (SMILES): NC(=O)c1ccc(Cl)c(-c2ccc3c(c2)OCCN3C(=O)c2c(F)cccc2Cl)c1
InChIKey: MJEVDGMJVXVSFD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 445.28, ALogP 4.94, HBA 3, HBD 1, PSA 72.63, QED 0.62
Compound (SMILES): CN1CCN(C(=O)c2c(F)cccc2Cl)c2ccc(-c3cc(C(N)=O)ccc3Cl)cc21
InChIKey: JJPUDJUOPWOGSQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.32, ALogP 5, HBA 3, HBD 1, PSA 66.64, QED 0.6
Compound (SMILES): CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1
InChIKey: UNKBKGRQLOPRSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 2.5 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 417.27, ALogP 5.18, HBA 2, HBD 1, PSA 63.4, QED 0.64
Compound (SMILES): CCN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1
InChIKey: HKQHDHIFWPSVHE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 2.5 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 431.29, ALogP 5.57, HBA 2, HBD 1, PSA 63.4, QED 0.57
Compound (SMILES): CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1F
InChIKey: APDIJKXUVPQVPN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 2.5 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 435.26, ALogP 5.31, HBA 2, HBD 1, PSA 63.4, QED 0.6
Compound (SMILES): CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1Cl
InChIKey: DKNVOLGWUGZFFP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 2.5 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 2090 nM (pChEMBL 5.679999828338623)
Descriptors: MW 451.71, ALogP 5.83, HBA 2, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1Br
InChIKey: BWCMYRXRIIITLP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4 DNA binding domain-tagged human RORgammat expressed in HEK293T cells assessed as effect on receptor-mediated transcriptional activity by luciferase reporter gene assay
Measurement: EC50 = 772 nM (pChEMBL 6.110000133514404)
Descriptors: MW 496.16, ALogP 5.94, HBA 2, HBD 1, PSA 63.4, QED 0.49
Compound (SMILES): Cc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIKey: GHPAQSNKBOKFME-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 2.5 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 431.29, ALogP 5.48, HBA 2, HBD 1, PSA 63.4, QED 0.59
Compound (SMILES): CCc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIKey: SRMGOLFVNANTDT-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4 DNA binding domain-tagged human RORgammat expressed in HEK293T cells assessed as effect on receptor-mediated transcriptional activity by luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 445.32, ALogP 5.74, HBA 2, HBD 1, PSA 63.4, QED 0.54
Compound (SMILES): CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1C(F)(F)F
InChIKey: MGUOOCJJZFQVEZ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4 DNA binding domain-tagged human RORgammat expressed in HEK293T cells assessed as effect on receptor-mediated transcriptional activity by luciferase reporter gene assay
Measurement: EC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 485.26, ALogP 6.19, HBA 2, HBD 1, PSA 63.4, QED 0.45
Compound (SMILES): COc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIKey: RNJCHDRLKQHBBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4 DNA binding domain-tagged human RORgammat expressed in HEK293T cells assessed as effect on receptor-mediated transcriptional activity by luciferase reporter gene assay
Measurement: EC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 447.29, ALogP 5.18, HBA 3, HBD 1, PSA 72.63, QED 0.59
Compound (SMILES): CCN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OC
InChIKey: QBTZPXFEGVBGDP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 2.5 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 461.32, ALogP 5.57, HBA 3, HBD 1, PSA 72.63, QED 0.52
Compound (SMILES): CCN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1C(F)(F)F
InChIKey: MOUPNQGUWGJJCO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 499.29, ALogP 6.58, HBA 2, HBD 1, PSA 63.4, QED 0.4
Compound (SMILES): CCOc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIKey: ZBGAMTOQZPXTMB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 461.32, ALogP 5.57, HBA 3, HBD 1, PSA 72.63, QED 0.52
Compound (SMILES): CC(C)Oc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIKey: TUPUAXJTFGCKDX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 475.35, ALogP 5.96, HBA 3, HBD 1, PSA 72.63, QED 0.48
Compound (SMILES): CCCOc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIKey: TYVQDKWNVRWZTM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.35, ALogP 5.96, HBA 3, HBD 1, PSA 72.63, QED 0.46
Compound (SMILES): CCCCOc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIKey: TVICZJJXQMKDFP-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 489.37, ALogP 6.35, HBA 3, HBD 1, PSA 72.63, QED 0.37
Compound (SMILES): CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F
InChIKey: NVMQCZDBIJGVBJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 515.29, ALogP 6.12, HBA 3, HBD 1, PSA 72.63, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F
InChIKey: NVMQCZDBIJGVBJ-FIBGUPNXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to GST-tagged RORgamma LBD (unknown origin) assessed as inhibition of interaction with co-activatior peptide TRAP220 preincubated for 1 hr followed by TRAP220 addition by FRET analysis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 515.29, ALogP 6.12, HBA 3, HBD 1, PSA 72.63, QED 0.4
Compound (SMILES): CN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F
InChIKey: LQCBFNJADLRCSO-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 516.28, ALogP 5.51, HBA 4, HBD 1, PSA 85.52, QED 0.44
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1OCC(F)(F)F
InChIKey: LQCBFNJADLRCSO-FIBGUPNXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 516.28, ALogP 5.51, HBA 4, HBD 1, PSA 85.52, QED 0.44
Compound (SMILES): CN(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1OCC1CCC1
InChIKey: RAMLPYNWCNCHRY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.37, ALogP 5.75, HBA 4, HBD 1, PSA 85.52, QED 0.45
Compound (SMILES): [2H]C([2H])([2H])N(C(=O)c1c(F)cccc1Cl)c1ncc(-c2cc(C(N)=O)ccc2Cl)cc1OCC1CCC1
InChIKey: RAMLPYNWCNCHRY-FIBGUPNXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 502.37, ALogP 5.75, HBA 4, HBD 1, PSA 85.52, QED 0.45
Compound (SMILES): CCNc1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIKey: PCGLJHHFYDCJBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.34, ALogP 5.61, HBA 3, HBD 2, PSA 75.43, QED 0.5
Compound (SMILES): CCN(CC)c1cc(-c2cc(C(N)=O)ccc2Cl)ccc1N(C)C(=O)c1c(F)cccc1Cl
InChIKey: BFXMLIHZVKUYSK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 488.39, ALogP 6.02, HBA 3, HBD 1, PSA 66.64, QED 0.44
Compound (SMILES): CN(C(=O)c1c(F)cccc1Cl)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1N1CCCCC1
InChIKey: NFUSQHJZBUXSHD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 500.4, ALogP 6.17, HBA 3, HBD 1, PSA 66.64, QED 0.46
Compound (SMILES): Cn1ccc2c(S(=O)(=O)N(CC(F)(F)F)c3ccc(-c4cc(C(N)=O)ccc4Cl)cc3)cccc21
InChIKey: FVXDCLYQBSEBRY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human recombinant GST-tagged RORgammat ligand binding domain assessed as effect on receptor-biotin tagged TRAP220 co-activator peptide interaction using 10 nM GST-RORgamma LBD by FRET-based assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 521.95, ALogP 5.36, HBA 4, HBD 1, PSA 85.4, QED 0.37
Compound (SMILES): O=C(NCc1ccccc1Cl)c1nc2ccccc2s1
InChIKey: OTINZCJGHCVMMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki = 1084 nM (pChEMBL 5.960000038146973)
Descriptors: MW 302.79, ALogP 3.88, HBA 3, HBD 1, PSA 41.99, QED 0.8
Compound (SMILES): CCS(=O)(=O)NCCCCCOc1ccc2c(c1)OCO2
InChIKey: ONRJYWWXMOJKDY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.39, ALogP 1.9, HBA 5, HBD 1, PSA 73.86, QED 0.7
Compound (SMILES): O=C(/C=C/C=C/c1ccc2ccccc2c1)NCCO
InChIKey: QYOBROHKSSZKAX-LZSLGQGWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 267.33, ALogP 2.52, HBA 2, HBD 2, PSA 49.33, QED 0.65
Compound (SMILES): O=C(/C=C/C=C/c1ccc2ccccc2c1)NC1CC1
InChIKey: CPYNBZXFIWYXIZ-LZSLGQGWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.34, ALogP 3.69, HBA 1, HBD 1, PSA 29.1, QED 0.66
Compound (SMILES): CCOC(=O)CNC(=O)/C=C/C=C/c1ccc2ccccc2c1
InChIKey: SFRFNXGRGVFFSN-ASVGJQBISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.37, ALogP 3.09, HBA 3, HBD 1, PSA 55.4, QED 0.51
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)-c1ccccc1C2)NCCO
InChIKey: MFPHRBJAQJRIQG-LZSLGQGWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 305.38, ALogP 2.94, HBA 2, HBD 2, PSA 49.33, QED 0.56
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)-c1ccccc1C2)NC1CC1
InChIKey: CJSBTRINGAHLPW-LZSLGQGWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 4.11, HBA 1, HBD 1, PSA 29.1, QED 0.57
Compound (SMILES): CCOC(=O)CNC(=O)/C=C/C=C/c1ccc2c(c1)-c1ccccc1C2
InChIKey: SRXYYDRIIAFRLZ-ASVGJQBISA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.41, ALogP 3.51, HBA 3, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): O=C(/C=C/C=C/c1ccc2c(c1)OCCO2)NC1CC1
InChIKey: NUBZLTKBXBEFPN-ZPUQHVIOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 2.31, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): CCOC(=O)CNC(=O)/C=C/C=C/c1ccc2c(c1)OCCO2
InChIKey: NDBQYKYBJSDAAH-GGWOSOGESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.34, ALogP 1.71, HBA 5, HBD 1, PSA 73.86, QED 0.49
Compound (SMILES): O=C(CCCCCOc1ccc2ccccc2c1)NCCO
InChIKey: OTOQTMSQNZLZDG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.89, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): O=C(CCCCCOc1ccc2ccccc2c1)NC1CC1
InChIKey: HGEWULDSRVJHHZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 4.06, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CCOC(=O)CNC(=O)CCCCCOc1ccc2ccccc2c1
InChIKey: VYIRAARDMYDORA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): O=C(CCCCCOc1cccc2ccccc12)NCCO
InChIKey: BKXSBAGLWSKFLM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 301.39, ALogP 2.89, HBA 3, HBD 2, PSA 58.56, QED 0.7
Compound (SMILES): O=C(CCCCCOc1cccc2ccccc12)NC1CC1
InChIKey: SGGSZTHEFQRUQY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 4.06, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CCOC(=O)CNC(=O)CCCCCOc1cccc2ccccc12
InChIKey: FLKUUIABSQJJHM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.42, ALogP 3.46, HBA 4, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): CCS(=O)(=O)NCCCCCOc1ccc2ccccc2c1
InChIKey: ISCNSICLXHENIG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.44, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CCNC(=O)NCCCCCOc1ccc2ccccc2c1
InChIKey: FDWNYBZVBFOYJL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): CCS(=O)(=O)NCCCCCOc1cccc2ccccc12
InChIKey: JIHCQCFTFIQJAA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.44, ALogP 3.33, HBA 3, HBD 1, PSA 55.4, QED 0.72
Compound (SMILES): CCNC(=O)NCCCCCOc1cccc2ccccc12
InChIKey: WMSFTUDINNLMBX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.4, ALogP 3.71, HBA 2, HBD 2, PSA 50.36, QED 0.73
Compound (SMILES): NC(=O)NCCCCCOc1cccc2ccccc12
InChIKey: XIJWUJXUEHLSSA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.35, ALogP 3.06, HBA 2, HBD 2, PSA 64.35, QED 0.76
Compound (SMILES): CCS(=O)(=O)NCCCCCSc1ccc2ccccc2c1
InChIKey: OPANEYQXRVAEPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.51, ALogP 4.04, HBA 3, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): CCNC(=O)NCCCCCSc1ccc2ccccc2c1
InChIKey: OHLHCTKUOCPKJM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.47, ALogP 4.42, HBA 2, HBD 2, PSA 41.13, QED 0.56
Compound (SMILES): CCNC(=O)NCCCCCOc1ccc2c(c1)OCO2
InChIKey: CJYUVSWHDWDMGC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.35, ALogP 2.28, HBA 4, HBD 2, PSA 68.82, QED 0.72
Compound (SMILES): NC(=O)NCCCCCOc1ccc2c(c1)OCO2
InChIKey: RPDYYKRMKKEWQC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of human recombinant CB1 receptor expressed in HEK293 cell membranes incubated for 90 mins by radioligand binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 1.63, HBA 4, HBD 2, PSA 82.81, QED 0.73
Compound (SMILES): O=C(Nc1cccc(Oc2cncc(Cl)n2)c1)Nc1cccc(C(F)(F)F)c1
InChIKey: HPNYZOVAOYVLQD-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 408.77, ALogP 5.59, HBA 4, HBD 2, PSA 76.14, QED 0.59
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(Cl)n3)c2)no1
InChIKey: HRDSLRKPXDHOAX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.83, ALogP 4.85, HBA 6, HBD 2, PSA 102.17, QED 0.66
Compound (SMILES): CC(C)(C)c1cccc(NC(=O)Nc2cccc(Oc3cncc(Cl)n3)c2)c1
InChIKey: XOWDXZZFGKMQIB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 396.88, ALogP 5.86, HBA 4, HBD 2, PSA 76.14, QED 0.58
Compound (SMILES): COc1ccc(-c2cncc(Oc3cccc(NC(=O)Nc4ccc(C(C)C)cc4)c3)n2)cc1
InChIKey: XVHRKCFLFVJGQU-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human recombinant TrkA using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 454.53, ALogP 6.71, HBA 5, HBD 2, PSA 85.37, QED 0.32