lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(=S)Nc1cc([N+](=O)[O-])cc(Cl)c1O)c1ccccc1
InChIKey: RIGXBXPAOGDDIG-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Fluorescence Polarization Assay: In order to identify compounds that disrupt the interaction between PIP3 and PH domains, a high-throughput fluorescence polarization (FP)-binding assay was developed using recombinant 1-123 amino acid N-terminal fragment of human Akt1 (also referred to herein simply as Akt), encompassing the PH domain (PH123 protein), and fluorescent NBD-labeled PIP3 molecule. The amino acid sequence of human Akt1 is publicly available as, for example, GenBank Accession No. NP001014432.1 (SEQ ID NO:1), and the corresponding DNA sequence is publicly available as, for example, GenBank Accession No. NM001014432. Briefly, 5 μM recombinant GST fusion proteins containing 1-123 a.a. N-terminal fragment of human Akt1 (PH 123) or 100 nM 441-551 a.a. region of human PDK1 were incubated with 15 nM TMR-labeled PIP3, PIP2, or PIP5 in buffer containing 50 mM Tris-HCl (pH 7.5), 150 mM NaCl, and 5 mM b-ME for 15 min at room temperature in the dark.
Measurement: IC50 = 66700 nM (pChEMBL 4.179999828338623)
Descriptors: MW 351.77, ALogP 3.08, HBA 5, HBD 3, PSA 104.5, QED 0.34
Compound (SMILES): Cc1cc(C)cc(C(=O)NC(=S)Nc2cc([N+](=O)[O-])ccc2O)c1
InChIKey: CGWBCAQMXJFWBU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Fluorescence Polarization Assay: In order to identify compounds that disrupt the interaction between PIP3 and PH domains, a high-throughput fluorescence polarization (FP)-binding assay was developed using recombinant 1-123 amino acid N-terminal fragment of human Akt1 (also referred to herein simply as Akt), encompassing the PH domain (PH123 protein), and fluorescent NBD-labeled PIP3 molecule. The amino acid sequence of human Akt1 is publicly available as, for example, GenBank Accession No. NP001014432.1 (SEQ ID NO:1), and the corresponding DNA sequence is publicly available as, for example, GenBank Accession No. NM001014432. Briefly, 5 μM recombinant GST fusion proteins containing 1-123 a.a. N-terminal fragment of human Akt1 (PH 123) or 100 nM 441-551 a.a. region of human PDK1 were incubated with 15 nM TMR-labeled PIP3, PIP2, or PIP5 in buffer containing 50 mM Tris-HCl (pH 7.5), 150 mM NaCl, and 5 mM b-ME for 15 min at room temperature in the dark.
Measurement: IC50 = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 345.38, ALogP 3.04, HBA 5, HBD 3, PSA 104.5, QED 0.34
Compound (SMILES): NC(=S)c1ccc(C(=O)O)cc1
InChIKey: GVEVKAIAOIRIAL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from Dunkin-Hartley guinea pig brain cortex Sigma 1 receptor incubated for 150 mins 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): COc1cc(C#Cc2ccccn2)ccc1NC(=O)c1ccccc1Cl
InChIKey: YGCWILYKHYWVLY-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 > 30000 nM (pChEMBL 4.5229997634887695)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
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 A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of human adenosine A2A receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
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 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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 443.31, ALogP 5.49, HBA 2, HBD 1, PSA 63.4, QED 0.58
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 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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.89, ALogP 5.15, HBA 2, HBD 1, PSA 63.4, QED 0.63
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 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 = 140 nM (pChEMBL 6.849999904632568)
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 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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 457.33, ALogP 5.75, HBA 2, HBD 1, PSA 49.41, QED 0.54
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 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 = 160 nM (pChEMBL 6.800000190734863)
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 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 = 330 nM (pChEMBL 6.480000019073486)
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 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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 487.36, ALogP 5.11, HBA 3, HBD 2, PSA 69.64, QED 0.53
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 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 = 530 nM (pChEMBL 6.28000020980835)
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 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 = 450 nM (pChEMBL 6.349999904632568)
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 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 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 471.36, ALogP 6.23, HBA 2, HBD 1, PSA 63.4, QED 0.49
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 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 = 210 nM (pChEMBL 6.679999828338623)
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)cc1Br
InChIKey: BWCMYRXRIIITLP-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 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 496.16, ALogP 5.94, HBA 2, HBD 1, PSA 63.4, QED 0.49
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 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 = 730 nM (pChEMBL 6.139999866485596)
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 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 = 230 nM (pChEMBL 6.639999866485596)
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 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 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 447.29, ALogP 5.18, HBA 3, HBD 1, PSA 72.63, QED 0.59
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 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 = 181 nM (pChEMBL 6.739999771118164)
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 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 = 182 nM (pChEMBL 6.739999771118164)
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 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 = 58 nM (pChEMBL 7.239999771118164)
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 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 = 101 nM (pChEMBL 7)
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 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 = 93 nM (pChEMBL 7.03000020980835)
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), Mus musculus
UniProt: P51450
Assay: Inverse agonist activity at RORgamma in C57BL/6 mouse splenocytes assessed as reduction of IL-17 production after 2 days by ELISA
Measurement: EC50 = 895 nM (pChEMBL 6.050000190734863)
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 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 = 246 nM (pChEMBL 6.610000133514404)
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 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 = 245 nM (pChEMBL 6.610000133514404)
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 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 = 58 nM (pChEMBL 7.239999771118164)
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 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 = 60 nM (pChEMBL 7.21999979019165)
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 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 = 717 nM (pChEMBL 6.139999866485596)
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 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 = 12 nM (pChEMBL 7.920000076293945)
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 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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.4, ALogP 6.17, HBA 3, HBD 1, PSA 66.64, QED 0.46
Compound (SMILES): O=C(NCc1ccccc1Cl)c1nc2ccccc2s1
InChIKey: OTINZCJGHCVMMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from recombinant human CB2R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 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 Cheng-Prusoff equation based analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 266.3, ALogP 1.63, HBA 4, HBD 2, PSA 82.81, QED 0.73
Compound (SMILES): COc1ccc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)n2)cc1
InChIKey: LTTAHJWMYYUXHI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 459.51, ALogP 5.87, HBA 7, HBD 2, PSA 111.4, QED 0.37
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccsc4)n3)c2)no1
InChIKey: SOLRFWOVULTERW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 435.51, ALogP 5.93, HBA 7, HBD 2, PSA 102.17, QED 0.4
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccc(S(C)(=O)=O)cc4)n3)c2)no1
InChIKey: MAGVRNDWTTZRHB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 507.57, ALogP 5.27, HBA 8, HBD 2, PSA 136.31, QED 0.36
Compound (SMILES): Cn1cc(-c2cncc(Oc3cccc(NC(=O)Nc4cc(C(C)(C)C)on4)c3)n2)cn1
InChIKey: DJYWRQSMWCFDQX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 433.47, ALogP 4.6, HBA 8, HBD 2, PSA 119.99, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2cccc(Oc3cncc(-c4ccc(F)cc4)n3)c2)no1
InChIKey: SRQQRYTWWRXHKL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 447.47, ALogP 6, HBA 6, HBD 2, PSA 102.17, QED 0.39
Compound (SMILES): Cn1cc(-c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)no4)cc3)n2)cn1
InChIKey: OSDSLNBKGDENNX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 417.47, ALogP 4.47, HBA 7, HBD 2, PSA 110.76, QED 0.51
Compound (SMILES): Cn1cc(-c2cncc(-c3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4C)cc3)n2)cn1
InChIKey: NIFOBCJOHDKDIO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) using ATP and 5FAM tagged TrkA peptide substrate incubated for 60 mins by microfluidics assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 430.52, ALogP 4.22, HBA 7, HBD 2, PSA 102.55, QED 0.5
Compound (SMILES): Clc1ccccc1Cc1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: ZGYNHFQKPDQJBV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 391.91, ALogP 4.6, HBA 4, HBD 2, PSA 58.53, QED 0.53
Compound (SMILES): O=C(c1ccccc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: UIBDEIGYCMBVOR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 405.89, ALogP 4.24, HBA 5, HBD 2, PSA 75.6, QED 0.5
Compound (SMILES): Clc1ccccc1-c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: FPENQVXQIUJGIO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 377.88, ALogP 4.67, HBA 4, HBD 2, PSA 58.53, QED 0.55
Compound (SMILES): O=S(=O)(c1ccccc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: RBILTCANHJYJDG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of human PAK1 kinase domain incubated for 120 mins using fluorescent 5-FAM-KPDRKKRYTVVGNPY-amide peptide substrate and ATP by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 441.94, ALogP 3.84, HBA 6, HBD 2, PSA 92.67, QED 0.5
Compound (SMILES): O=C(c1cc(CO)ccc1Cl)c1c[nH]c2ncc(-c3cnn(C4CCNCC4)c3)cc12
InChIKey: RHZPBNHUNKAZOC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase N1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16512
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 435.92, ALogP 3.73, HBA 6, HBD 3, PSA 95.83, QED 0.42
Compound (SMILES): CN1Cc2ccc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)cc2C1
InChIKey: GYOYJIDGMCNEHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) expressed in cryopreserved human MCF10A cells assessed as reduction in enzyme phosphorylation at Ser144 residue
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.87, ALogP 5.06, HBA 3, HBD 1, PSA 48.99, QED 0.5
Compound (SMILES): CN1CCc2ccc(-c3cnc4[nH]cc(C(=O)c5ccccc5Cl)c4c3)cc2C1
InChIKey: GTSQIGNGTWZBMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) expressed in cryopreserved human MCF10A cells assessed as reduction in enzyme phosphorylation at Ser144 residue
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 401.9, ALogP 5.1, HBA 3, HBD 1, PSA 48.99, QED 0.49
Compound (SMILES): Cl.OCC1(c2ccc(Cl)c(Cl)c2)CCCNCC1
InChIKey: KETAPAGKHJIKAN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 274.19, ALogP 3, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): Cl.OCC1(c2ccc(Cl)c(Cl)c2)CCNCCO1
InChIKey: OPTPKUISFYHAGF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.16, ALogP 2.19, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4ccccc4)cc3)s2)cc(N2CCN(C)CC2)n1
InChIKey: ADLODFKELCDENP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 500.63, ALogP 5.05, HBA 8, HBD 3, PSA 98.31, QED 0.34
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4ccccc4)cc3)s2)cc(N2CCC(N)CC2)n1
InChIKey: VFXYUDAAKURMHR-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 500.63, ALogP 5.22, HBA 8, HBD 4, PSA 121.09, QED 0.29
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)Nc5ccc(Cl)cc5)cc4)s3)nc(C)n2)CC1
InChIKey: GYQLUHTWPIEBEW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 549.1, ALogP 6.09, HBA 8, HBD 3, PSA 98.31, QED 0.26
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4cccc(Cl)c4)cc3)s2)cc(N2CCNCC2)n1
InChIKey: SSDXFFVYCHJSHO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 521.05, ALogP 5.36, HBA 8, HBD 4, PSA 107.1, QED 0.27
Compound (SMILES): Cc1nc(Nc2ncc(-c3ccc(NC(=O)Nc4cc(C)on4)cc3)s2)cc(N2CCN(C)CC2)n1
InChIKey: GKJQWSMDZOJDIN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.61, ALogP 4.34, HBA 10, HBD 3, PSA 124.34, QED 0.35
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(C)CC5)nc(C)n4)s3)cc2)no1
InChIKey: ZJXBNNBYIKZSJP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 519.64, ALogP 4.6, HBA 10, HBD 3, PSA 124.34, QED 0.32
Compound (SMILES): CCCCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(C)CC5)nc(C)n4)s3)cc2)no1
InChIKey: QQHUJDHUHXTNQO-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 547.69, ALogP 5.38, HBA 10, HBD 3, PSA 124.34, QED 0.25
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCN(CC)CC5)nc(C)n4)s3)cc2)no1
InChIKey: DXJBIXWCJZKEHQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) phosphorylation expressed in HEK293T cells preincubated for 1 hr followed by FLT3 ligand addition for 5 mins by Western blot analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 533.66, ALogP 4.99, HBA 10, HBD 3, PSA 124.34, QED 0.29
Compound (SMILES): CCc1cc(NC(=O)Nc2ccc(-c3cnc(Nc4cc(N5CCC(N)C5)nc(C)n4)s3)cc2)no1
InChIKey: DUHSHOMFAWSMPC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.61, ALogP 4.38, HBA 10, HBD 4, PSA 147.12, QED 0.29
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)Nc5cc(C6CC6)on5)cc4)s3)nc(C)n2)CC1
InChIKey: GCPZPTPTTRYEEE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 545.67, ALogP 5.3, HBA 10, HBD 3, PSA 124.34, QED 0.27
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NS(=O)(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1
InChIKey: ZFPXSZDEOYAFBZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant GST-tagged VEGFR2 kinase domain (V789 to V1356) (unknown origin) expressed in insect Sf9 cells using polyGlu4:Tyr peptide as substrate after 120 mins by Kinase-Glo assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 535.7, ALogP 4.59, HBA 9, HBD 2, PSA 103.35, QED 0.34
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)OCc5ccccc5)cc4)s3)nc(C)n2)CC1
InChIKey: KUYVQTSLRTWYEA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 529.67, ALogP 5.54, HBA 9, HBD 2, PSA 95.51, QED 0.31
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(=O)c5ccccc5)cc4)s3)nc(C)n2)CC1
InChIKey: BLHRYSFUVASEBI-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 499.64, ALogP 5.05, HBA 8, HBD 2, PSA 86.28, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)Nc2ccc(-c3cnc(NC(=O)c4ccc(OCCN5CCOCC5)cc4)s3)cc2)no1
InChIKey: BRQRIWCNAPETPD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type GST-tagged FLT3 kinase domain (Y567 to S993) (unknown origin) expressed in baculovirus infected insect Sf9 cells using Her2 peptide as substrate after 4 hrs by Kinase-Glo assay
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 548.63, ALogP 4.71, HBA 9, HBD 3, PSA 130.85, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cc(Cl)c(Cl)c(Cl)c2)no1
InChIKey: BVFFSUDSERHSKS-WSDLNYQXSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Antagonist activity at human recombinant EPAC1 assessed as inhibition of Rap1b-bGDP exchange activity
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 399.67, ALogP 5.11, HBA 6, HBD 1, PSA 91.28, QED 0.33
Compound (SMILES): Cl.OC[C@]1(c2ccc(Cl)c(Cl)c2)CCNCCO1
InChIKey: OPTPKUISFYHAGF-YDALLXLXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.16, ALogP 2.19, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@@]1(c2ccc(Cl)c(Cl)c2)CCNCCO1
InChIKey: OPTPKUISFYHAGF-UTONKHPSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.16, ALogP 2.19, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: WDNXRQXGZIPADY-PKKHVXKMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.16, ALogP 2.26, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: WDNXRQXGZIPADY-KATIXKQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 276.16, ALogP 2.26, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: WDNXRQXGZIPADY-CSDGMEMJSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 276.16, ALogP 2.26, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.OC[C@H]1CNCCO[C@@H]1c1ccc(Cl)c(Cl)c1
InChIKey: WDNXRQXGZIPADY-WYUVZMMLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.16, ALogP 2.26, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): Cl.NC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1
InChIKey: FDKMWPCRMXOEIV-NINOIYOQSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 289.16, ALogP 1.76, HBA 3, HBD 2, PSA 64.35, QED 0.87
Compound (SMILES): CNC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIKey: JJVNHIVTHFANPP-KATIXKQHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT expressed in CHOK1 cells incubated for 60 mins by [3H]-dopamine uptake assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 303.19, ALogP 2.02, HBA 3, HBD 2, PSA 50.36, QED 0.88