lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CCNCc2cccc3c2OCO3)c(OC)cc1Br
InChIKey: ZARWKXFCGDTLHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Displacement of [3H]-Mesulergine from rat 5-HT2C receptor by PDSP assay
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 394.27, ALogP 3.53, HBA 5, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): COc1cc(CCNCc2cccc3c2OCC3)c(OC)cc1Br
InChIKey: QBSWOTCICIQFIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 392.29, ALogP 3.73, HBA 4, HBD 1, PSA 39.72, QED 0.73
Compound (SMILES): COc1cc(CCNCc2c(OC)cccc2OC)c(OC)cc1Br
InChIKey: LTMHOYKRAWHOMY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 410.31, ALogP 3.82, HBA 5, HBD 1, PSA 48.95, QED 0.64
Compound (SMILES): COc1cc(CCNCc2cccc(OC)c2F)c(OC)cc1Br
InChIKey: GXBUJLFNLNQTNI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 3.311 nM (pChEMBL 8.479999542236328)
Descriptors: MW 398.27, ALogP 3.95, HBA 4, HBD 1, PSA 39.72, QED 0.68
Compound (SMILES): COc1cc(CCNCc2cccc(OC)c2O)c(OC)cc1Br
InChIKey: ITHRILISLCBUSI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A receptor (unknown origin) by PDSP assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 396.28, ALogP 3.51, HBA 5, HBD 2, PSA 59.95, QED 0.67
Compound (SMILES): COc1cccc(CNCCc2cc(OC)c(Br)cc2OC)c1
InChIKey: NFOSUSKGYPPAMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as mini Galphaq recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 380.28, ALogP 3.81, HBA 4, HBD 1, PSA 39.72, QED 0.71
Compound (SMILES): COc1cc(CCNCc2cccc(O)c2)c(OC)cc1Br
InChIKey: MZWUFGTUXRBVNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor transfected in HEK293T cells assessed as mini Galphaq recruitment measured for 2 hrs by luminescent assay
Measurement: EC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 366.26, ALogP 3.5, HBA 4, HBD 2, PSA 50.72, QED 0.74
Compound (SMILES): O=C(NCCC(O)CN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2c1
InChIKey: DCPPWKFRGIUQDU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cells after 1 hr by MicroBeta microplate counting method
Measurement: Ki = 4.26 nM (pChEMBL 8.369999885559082)
Descriptors: MW 473.4, ALogP 3.84, HBA 5, HBD 2, PSA 68.7, QED 0.55
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3ccccc3c12
InChIKey: JXJSVFUEFQUINC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 262.27, ALogP 3.57, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): CC(C)(C)c1ccc2[nH]c3c4ccccc4nc(C(=O)O)c3c2c1
InChIKey: ADEPEJRBGJHFFA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.38, ALogP 4.87, HBA 2, HBD 2, PSA 65.98, QED 0.53
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3ccc(C(F)(F)F)cc3c12
InChIKey: NGNLQRJYJYGKEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.26, ALogP 4.59, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3ccc([N+](=O)[O-])cc3c12
InChIKey: HGWMOAFKVPUTHT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.26, ALogP 3.48, HBA 4, HBD 2, PSA 109.12, QED 0.44
Compound (SMILES): Cc1ccc2[nH]c3c4ccccc4nc(C(=O)O)c3c2c1
InChIKey: ZOYFHKSBGNUZAO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 3.88, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1ccc2[nH]c3c4ccccc4nc(C(=O)O)c3c2c1
InChIKey: KUXATRZLTYYNKW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 306.28, ALogP 3.27, HBA 3, HBD 3, PSA 103.28, QED 0.53
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3ccc(Cl)cc3c12
InChIKey: NNDIINYNYQTYFO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.61, ALogP 4.83, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Cl)cccc3c12
InChIKey: ABRIIMZXUFHPCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.71, ALogP 4.22, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(Br)cccc3c12
InChIKey: PCUWPDUAQBAWHT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 341.16, ALogP 4.33, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): O=C(O)c1nc2ccccc2c2[nH]c3c(I)cccc3c12
InChIKey: SDRAETFVRBBLOB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.16, ALogP 4.17, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): COc1cccc2c1[nH]c1c3ccccc3nc(C(=O)O)c21
InChIKey: TWECFLXNJZAZBE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 292.29, ALogP 3.58, HBA 3, HBD 2, PSA 75.21, QED 0.59
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(F)c3[nH]c21
InChIKey: UWOGNCRXEQLSQQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.28, ALogP 3.72, HBA 3, HBD 2, PSA 75.21, QED 0.59
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21
InChIKey: WXMYTQDKBPDSSR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 326.74, ALogP 4.23, HBA 3, HBD 2, PSA 75.21, QED 0.58
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Br)c3[nH]c21
InChIKey: ARYGGCNDASPYNG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 371.19, ALogP 4.34, HBA 3, HBD 2, PSA 75.21, QED 0.55
Compound (SMILES): COc1ccc2c(c1)nc(C(=O)O)c1c3cccc(I)c3[nH]c21
InChIKey: NNSGCMOBDRALMM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.19, ALogP 4.18, HBA 3, HBD 2, PSA 75.21, QED 0.48
Compound (SMILES): CCOc1ccc2c(c1)nc(C(=O)O)c1c3cccc(Cl)c3[nH]c21
InChIKey: GZABGNNMQYCDLS-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Mus musculus
UniProt: O35491
Assay: Inhibition of mouse recombinant CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.77, ALogP 4.62, HBA 3, HBD 2, PSA 75.21, QED 0.57
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(F)cccc3c12
InChIKey: REHULOMJRMEOTO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.15, ALogP 4.31, HBA 2, HBD 2, PSA 65.98, QED 0.46
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Cl)cccc3c12
InChIKey: WGBRJADREQKUMW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 422.61, ALogP 4.83, HBA 2, HBD 2, PSA 65.98, QED 0.43
Compound (SMILES): O=C(O)c1nc2ccc(I)cc2c2[nH]c3c(Br)cccc3c12
InChIKey: WYQPGNJIFZHADC-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 467.06, ALogP 4.93, HBA 2, HBD 2, PSA 65.98, QED 0.39
Compound (SMILES): COc1ccc2nc(C(=O)O)c3c4cccc(Cl)c4[nH]c3c2c1
InChIKey: JWICEQLMDWKZGQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 326.74, ALogP 4.23, HBA 3, HBD 2, PSA 75.21, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc3nc(C(=O)O)c4c5cccc(Cl)c5[nH]c4c3c2)c1
InChIKey: VCFPJHJKTXRDGD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 402.84, ALogP 5.9, HBA 3, HBD 2, PSA 75.21, QED 0.39
Compound (SMILES): COc1ccc(-c2ccc3nc(C(=O)O)c4c5cccc(Cl)c5[nH]c4c3c2)cc1
InChIKey: RXWMALGCZKYSQY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.84, ALogP 5.9, HBA 3, HBD 2, PSA 75.21, QED 0.39
Compound (SMILES): Cc1cccc(OS(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)NO)cc2)=C3c2ccc(O)cc2)c1
InChIKey: YOCBJVZWBKOHSG-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 620.72, ALogP 5.34, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): Cc1ccccc1OS(=O)(=O)C1CC2OC1C(c1ccc(NC(=O)CCCCCCC(=O)NO)cc1)=C2c1ccc(O)cc1
InChIKey: NZMKLSKDPIRQSD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 620.72, ALogP 5.34, HBA 8, HBD 4, PSA 151.26, QED 0.09
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc(Br)cc4)C2O3)cc1)NO
InChIKey: QFEYBEDSTQYORZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as stimulation of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 685.59, ALogP 5.8, HBA 8, HBD 4, PSA 151.26, QED 0.08
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(C2=C(c3ccc(O)cc3)C3CC(S(=O)(=O)Oc4ccc5ccccc5c4)C2O3)cc1)NO
InChIKey: ALNLKXXOMGFZNP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at ER-beta (unknown origin) transfected in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 656.76, ALogP 6.19, HBA 8, HBD 4, PSA 151.26, QED 0.06
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](Cc4ccccc4)N3C[C@@H]2Cc2ccc(O)cc2)N1
InChIKey: OMFFIQMTUFOANM-HJOGWXRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 = 6365 nM (pChEMBL 5.199999809265137)
Descriptors: MW 430.6, ALogP 3.8, HBA 5, HBD 2, PSA 51.1, QED 0.73
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](Cc4ccccc4)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: RDAXOAHVMDAOHY-CPCREDONSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 = 1639 nM (pChEMBL 5.789999961853027)
Descriptors: MW 534.75, ALogP 5.76, HBA 5, HBD 1, PSA 42.31, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: PCRCEEOBUWVCSV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 2.32 nM (pChEMBL 8.630000114440918)
Descriptors: MW 435.47, ALogP 3.05, HBA 5, HBD 4, PSA 142.75, QED 0.5
Compound (SMILES): Cc1c(Oc2c(F)cccc2F)c(OC(C)C)nn1-c1ncc(C2CC2)cc1F
InChIKey: JNAABFZPXJJMPX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of T cell proliferation in Jurkat cells
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.4, ALogP 5.45, HBA 5, HBD 0, PSA 49.17, QED 0.55
Compound (SMILES): O=C(O)c1nc2ccsc2c2[nH]c3c(Cl)cccc3c12
InChIKey: JVOJITSSVWIBHZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 302.74, ALogP 4.28, HBA 3, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1nc2cccnc2c2[nH]c3c(Br)cccc3c12
InChIKey: MUVCSDSMBYPVGX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 342.15, ALogP 3.73, HBA 3, HBD 2, PSA 78.87, QED 0.55
Compound (SMILES): CC(C)C[C@H]1CN2C(=CC3=NC[C@H](C(C)C)N3C[C@@H]2Cc2ccc(O)cc2)N1CCc1ccccc1
InChIKey: KWJDTTDZFOAVIM-HPUNYJORSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation by FRET assay
Measurement: EC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 486.7, ALogP 5.17, HBA 5, HBD 1, PSA 42.31, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)Nc4ccc(F)cc43)cc2)cc1
InChIKey: LUBNKYUGIOPGML-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow carbon dioxide hydrase assay
Measurement: Ki = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 453.46, ALogP 3.19, HBA 5, HBD 4, PSA 142.75, QED 0.48
Compound (SMILES): CNC(=O)c1cnc(N)c(-c2cc(Cl)cc(Cl)c2Cl)c1
InChIKey: DIFLLTOFIQIMEY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in SHSY5Y cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 330.6, ALogP 3.65, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): CC(=O)Nc1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: WFMLWHWVTGVADY-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in SHSY5Y cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 330.6, ALogP 4.25, HBA 3, HBD 2, PSA 68.01, QED 0.81
Compound (SMILES): CNC(=O)c1ccc(-c2cc(Cl)cc(Cl)c2Cl)c(N)n1
InChIKey: HPIUHDCRVYDAEJ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in SHSY5Y cells assessed as reduction in blue fluorescent signal by VSP-FRET assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.6, ALogP 3.65, HBA 3, HBD 2, PSA 68.01, QED 0.83
Compound (SMILES): COc1ccc(Cl)c(-c2ccc(NC(=O)c3ccnn3C)nc2N)c1
InChIKey: ZRJGMDIPCQOGNI-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells by IonWorks Quattro selectivity assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 357.8, ALogP 2.98, HBA 6, HBD 2, PSA 95.06, QED 0.75
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(OC)cn3)CCCCC2)cc1
InChIKey: JAXBSUHCBCRGPW-NDEPHWFRSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in presence of probenecid
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 555.68, ALogP 5.33, HBA 5, HBD 4, PSA 117.37, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccc(OC)cn3)CCCCC2)cc1
InChIKey: JAXBSUHCBCRGPW-MUUNZHRXSA-N
Target: Formyl peptide receptor-related sequence 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08790
Assay: Agonist activity at FPR2 in BALB/c mouse assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 555.68, ALogP 5.33, HBA 5, HBD 4, PSA 117.37, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccnc(F)c3)CCCCC2)cc1
InChIKey: ZNRCOWICXVSBFK-MHZLTWQESA-N
Target: Formyl peptide receptor-related sequence 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08790
Assay: Agonist activity at FPR2 in BALB/c mouse assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 543.64, ALogP 5.46, HBA 4, HBD 4, PSA 108.14, QED 0.21
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCc4ccccc43)C2=O)CC1
InChIKey: QGKLLEYCXJRYRS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum by liquid scintillation counting analysis
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 448.57, ALogP 2.99, HBA 5, HBD 1, PSA 65.12, QED 0.52
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KCCOADNQWWNYBT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum by liquid scintillation counting analysis
Measurement: Ki = 539 nM (pChEMBL 6.269999980926514)
Descriptors: MW 452.99, ALogP 3.64, HBA 4, HBD 1, PSA 55.89, QED 0.54
Compound (SMILES): Cc1c(Oc2ccc(F)cc2)c(OC(C)C)nn1-c1ccc(C2CC2)cn1
InChIKey: RDNHAVKDNYIJLE-UHFFFAOYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: GPCRScan assay: inhibition of Sigma 2
Measurement: Ki = 5252.78 nM (pChEMBL 5.28000020980835)
Descriptors: MW 367.42, ALogP 5.17, HBA 5, HBD 0, PSA 49.17, QED 0.6
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3cccnc3)CCCCC2)cc1
InChIKey: INNVRNIOVHJSQS-NDEPHWFRSA-N
Target: Formyl peptide receptor-related sequence 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08790
Assay: Agonist activity at FPR2 in BALB/c mouse assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 525.65, ALogP 5.32, HBA 4, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1
InChIKey: NTFUQLNNSFGESC-MHZLTWQESA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 in human PMN assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay in presence of probenecid
Measurement: EC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 525.65, ALogP 5.32, HBA 4, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): COc1ccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)NCC2(c3ccccn3)CCCCC2)cc1
InChIKey: NTFUQLNNSFGESC-HHHXNRCGSA-N
Target: Formyl peptide receptor-related sequence 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08790
Assay: Agonist activity at FPR2 in BALB/c mouse assessed as stimulation of Ca2+ influx measured every 5 secs for 240 secs by FLIPR assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 525.65, ALogP 5.32, HBA 4, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2ccc(F)cc2)CC1
InChIKey: HLWTUGVLYCATKY-OCEACIFDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 short receptor expressed in CHO cell membranes
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 413.5, ALogP 4.23, HBA 5, HBD 1, PSA 69.53, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2ccc(F)c(F)c2)CC1
InChIKey: NPWPDDLAKMBGPN-CYYJNZCTSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 431.49, ALogP 4.37, HBA 5, HBD 1, PSA 69.53, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)/N=N/c2cc(F)c(F)c(F)c2)CC1
InChIKey: PASOWIIUVYLHIV-BYYHNAKLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 449.48, ALogP 4.51, HBA 5, HBD 1, PSA 69.53, QED 0.37
Compound (SMILES): CCCN(CCCCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: JSGNRGPOORCANZ-SDNWHVSQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 short receptor expressed in CHO cell membranes
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 394.53, ALogP 4.61, HBA 2, HBD 1, PSA 32.34, QED 0.47
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: VLVNADWTXMPIOQ-CYYJNZCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 short receptor expressed in CHO cell membranes
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 396.51, ALogP 5.28, HBA 3, HBD 1, PSA 57.06, QED 0.46
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1ccc(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: OMHCFMMNQAVKBC-BYYHNAKLSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 414.5, ALogP 5.42, HBA 3, HBD 1, PSA 57.06, QED 0.44
Compound (SMILES): CCCN(CCCCNC(=O)/N=N/c1cc(F)c(F)c(F)c1)C1Cc2ccccc2C1
InChIKey: JZRSBDBOBRIPIA-ZQHSETAFSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine D4.4 receptor expressed in CHO cell membranes
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 432.49, ALogP 5.56, HBA 3, HBD 1, PSA 57.06, QED 0.32
Compound (SMILES): CCCN(CCNC(=O)/C=C/c1ccc(F)cc1)C1Cc2ccccc2C1
InChIKey: RBFMCJMIEVSALT-FMIVXFBMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 short receptor expressed in CHO cell membranes
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 366.48, ALogP 3.83, HBA 2, HBD 1, PSA 32.34, QED 0.72
Compound (SMILES): Cc1ccc(Cl)c(N2CCN(CCCCNC(=O)c3ccc4oc(=O)[nH]c4c3)CC2)c1
InChIKey: DMKAPLAWGQGMFL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor assessed as inhibition constant for lower affinity site expressed in HEK293 cells
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 442.95, ALogP 3.42, HBA 5, HBD 2, PSA 81.58, QED 0.55
Compound (SMILES): O=C1NC2(CCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: HFQUPGBANBTKLO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum by liquid scintillation counting analysis
Measurement: Ki = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 486.54, ALogP 4, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: QKAAUECANFAGOP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum by liquid scintillation counting analysis
Measurement: Ki = 743 nM (pChEMBL 6.130000114440918)
Descriptors: MW 432.57, ALogP 3.37, HBA 4, HBD 1, PSA 55.89, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCCc4ccccc43)C2=O)CC1
InChIKey: BUVAGKGIBHOSMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum by liquid scintillation counting analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 462.59, ALogP 3.38, HBA 5, HBD 1, PSA 65.12, QED 0.5
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: KGSZZVYNXYDZEW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum by liquid scintillation counting analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.01, ALogP 4.03, HBA 4, HBD 1, PSA 55.89, QED 0.52
Compound (SMILES): O=C1NC2(CCCc3ccccc32)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: NDHNYYRLBSTZNM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum by liquid scintillation counting analysis
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 500.57, ALogP 4.39, HBA 4, HBD 1, PSA 55.89, QED 0.47
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCC(c4ccccc4)CC3)C2=O)CC1
InChIKey: ZXIDZCILUGSHNX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum by liquid scintillation counting analysis
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 490.65, ALogP 4.25, HBA 5, HBD 1, PSA 65.12, QED 0.44
Compound (SMILES): O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QJGIKEDKMVPCFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 495.07, ALogP 4.89, HBA 4, HBD 1, PSA 55.89, QED 0.44
Compound (SMILES): O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: KUFHUQCIJOTNEQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from D2 receptor in rat striatum by liquid scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 528.62, ALogP 5.26, HBA 4, HBD 1, PSA 55.89, QED 0.39
Compound (SMILES): CC(C)Nc1cc(-c2c[nH]c(C(=O)N[C@H](CO)c3cccc(Cl)c3)c2)c(Cl)cn1
InChIKey: KSERXGMCDHOLSS-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at Km concentration
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 433.34, ALogP 4.67, HBA 4, HBD 4, PSA 90.04, QED 0.44
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccncc3)c2c1)[C@@H]1CCN(CC(=O)N2CCN(c3ccc(-c4ncccn4)cc3)CC2)C1
InChIKey: HDAJDNHIBCDLQF-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MEK U911-activated ERK2 (unknown origin) using Erktide as substrate preincubated with enzyme for 20 mins prior to substrate addition by RapidFire Mass Spectrometry in presence of ATP at Km concentration
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 587.69, ALogP 3.69, HBA 8, HBD 2, PSA 123.24, QED 0.3
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@@H](O)C(=O)/C=C/C[C@H](C)OC2=O
InChIKey: NEQZWEXWOFPKOT-ZRFFXQFXSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 362.38, ALogP 1.6, HBA 7, HBD 3, PSA 113.29, QED 0.65
Compound (SMILES): C=CS(=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: URRXSHLGWLQOEC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.41, ALogP 0.9, HBA 6, HBD 1, PSA 84.42, QED 0.89
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: MIISUCGGVANLKC-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.34, ALogP 2.51, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): C=CS(=O)(=O)N1CCc2[nH]nc(-c3ccnc(C)c3)c2C1
InChIKey: QUUCFUYEUOFYMK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 304.38, ALogP 1.61, HBA 4, HBD 1, PSA 78.95, QED 0.93
Compound (SMILES): CNC(=O)c1ccc(F)cc1Nc1cc(Nc2cc(C)nn2C)ncc1C(F)(F)F
InChIKey: LACJYBWGTIRTPY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.39, ALogP 4.13, HBA 6, HBD 3, PSA 83.87, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(F)cc1Nc1cc(NC2CCOCC2)ncc1C(F)(F)F
InChIKey: ZPZUBNVYVTYUSH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.39, ALogP 3.93, HBA 5, HBD 3, PSA 75.28, QED 0.65
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1cc(NC2CCOCC2)ncc1Cl
InChIKey: FMRKLDKWLQDFQY-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.86, ALogP 4.19, HBA 5, HBD 3, PSA 75.28, QED 0.66
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1Cl
InChIKey: JXDQJNOCFPWRNA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.84, ALogP 3.59, HBA 6, HBD 3, PSA 88.17, QED 0.67
Compound (SMILES): C=CC(=O)Nc1cnccc1Nc1nc(NC2CCOCC2)ncc1Cl
InChIKey: JEQVYDMONHXBKT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.83, ALogP 2.98, HBA 7, HBD 3, PSA 101.06, QED 0.67
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1C(F)(F)F
InChIKey: COSHZQYMYFJMAZ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.4, ALogP 3.95, HBA 6, HBD 3, PSA 88.17, QED 0.63
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1C
InChIKey: PKRRWXXVUMOSGN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.43, ALogP 3.24, HBA 6, HBD 3, PSA 88.17, QED 0.69
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccnn2C)ncc1Cl
InChIKey: WXMCOSHTOJTIFK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 369.82, ALogP 3.48, HBA 7, HBD 3, PSA 96.76, QED 0.58
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(N[C@H]2CC[C@H](N(C)C)CC2)ncc1Cl
InChIKey: HCOPILQSMBILTC-SHTZXODSSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.94, ALogP 4.28, HBA 6, HBD 3, PSA 82.18, QED 0.59
Compound (SMILES): C=CC(=O)Nc1ccccc1Nc1nc(Nc2ccnn2C)ncc1C
InChIKey: KEEFYWUVYWZFPQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin) autophosphorylation incubated with enzyme for 20 mins prior to ATP addition by ADP Glo kinase assay in presence of ATP at Km concentration
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 349.4, ALogP 3.13, HBA 7, HBD 3, PSA 96.76, QED 0.59
Compound (SMILES): N#Cc1ccc(Nc2ccc3[nH]c(=O)[nH]c3c2)c([N+](=O)[O-])c1
InChIKey: XPRPKOIHGXKBLK-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.26, ALogP 2.38, HBA 5, HBD 3, PSA 127.61, QED 0.5
Compound (SMILES): CO[C@H]1O[C@H](CNS(=O)(=O)c2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: RVGBPVTVQRZPOK-NJURLYQPSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to recombinant Pseudomonas aeruginosa LecB expressed in Escherichia coli BL21 (DE3) expression system assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 375.44, ALogP -0.66, HBA 7, HBD 4, PSA 125.32, QED 0.54
Compound (SMILES): CO[C@H]1O[C@H](CNC(=O)/C=C/c2ccccc2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: LHFOPICMJLPBDI-DAGKTCNCSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Binding affinity to recombinant Pseudomonas aeruginosa LecB expressed in Escherichia coli BL21 (DE3) expression system assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 323.35, ALogP -0.73, HBA 6, HBD 4, PSA 108.25, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Br)cc4)C(C)C)ccc3C2)cc1
InChIKey: SKZXSSPANHQDHW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of radio-labeled U69,593 from rat kappa opioid receptor expressed in HEK293 cell membranes
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 584.58, ALogP 5.14, HBA 4, HBD 1, PSA 69.72, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)(C)C)ccc3C2)cc1
InChIKey: ZBSXODYSHLNGMN-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of radio-labeled U69,593 from rat kappa opioid receptor expressed in HEK293 cell membranes
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 519.71, ALogP 4.77, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Cl)cc4)C(C)(C)C)ccc3C2)cc1
InChIKey: TUEDGBXWMGGZLJ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Displacement of radio-labeled U69,593 from rat kappa opioid receptor expressed in HEK293 cell membranes
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 554.16, ALogP 5.43, HBA 4, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): CN(C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)cn2)CC1
InChIKey: VUJHDNKSYDQSOA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 446.52, ALogP 1.38, HBA 10, HBD 1, PSA 123.88, QED 0.49
Compound (SMILES): CN(C)CC(=O)N1CCC(n2ccc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n2)CC1
InChIKey: WGVOABWJWRCAQI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 446.52, ALogP 1.38, HBA 10, HBD 1, PSA 123.88, QED 0.49
Compound (SMILES): CN(C)CC(=O)N1CCC(n2ncc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n2)CC1
InChIKey: CDDPJDLHZKCERB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 447.51, ALogP 0.78, HBA 11, HBD 1, PSA 136.77, QED 0.47
Compound (SMILES): CN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1
InChIKey: PISLKDKFKGFUHQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 461.53, ALogP 0.86, HBA 11, HBD 1, PSA 136.77, QED 0.46
Compound (SMILES): CN(C)CC(=O)N1CCC(c2nc(-c3cnc(N)c(-n4nnc5ccccc54)n3)nn2C)CC1
InChIKey: DYSXVZYXONDGJF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 461.53, ALogP 0.86, HBA 11, HBD 1, PSA 136.77, QED 0.46
Compound (SMILES): CN(C)CC(=O)N1CCC(c2cn(C)c(-c3cnc(N)c(-n4nnc5ccccc54)n3)n2)CC1
InChIKey: KUUZBILDRYMEAQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 460.55, ALogP 1.46, HBA 10, HBD 1, PSA 123.88, QED 0.47
Compound (SMILES): CN(C)CC(=O)N1CCC(c2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)n(C)n2)CC1
InChIKey: GDCXQTWGESMOSP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of recombinant human PI3Kbeta using PIP2/ATP as substrate preincubated for 20 mins followed by substrate addition measured after 80 mins by Kinase-Glo plus assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 460.55, ALogP 1.46, HBA 10, HBD 1, PSA 123.88, QED 0.47
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]([C@H](C)O)NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)c2cc3cc(c2)C(=O)NC[C@H](NC(=O)[C@@H](C)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)CNC3=O
InChIKey: RURBJCMWTFRYIA-FSPGKOHBSA-N
Target: Albumin (SINGLE PROTEIN), Bos taurus
UniProt: P02769
Assay: Binding affinity to bovine serum albumin
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 2481.81
Compound (SMILES): CCc1c(C(=O)OCCc2ccc(NC)cc2)[nH]c2ccc(Cl)cc12
InChIKey: IHLOLFCWBODEMP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Activity at hemagglutinin-tagged human CB1 receptor expressed in HEK293 cells assessed as effect on forskolin-induced cAMP accumulation after 15 mins in presence of CP55,940 by cAMP BRET assay
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 356.85, ALogP 4.82, HBA 3, HBD 2, PSA 54.12, QED 0.62
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: ZIRMKCLZUOCUSC-DHIUTWEWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 511.65, ALogP 2.59, HBA 8, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
InChIKey: DQJOFVKRLCBKNO-QZTJIDSGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of I-BET762 from 6His-Thr-BRD4 (1 to 477) BD1 (unknown origin) harboring BD2 Y390A mutant after 30 mins by TR-FRET analysis
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 370.5, ALogP 2.97, HBA 5, HBD 3, PSA 79.04, QED 0.75
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: NRTOKNHDXZZHCJ-DNQXCXABSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 in human HUT78 cells incubated for 45 mins by mass spectrometry based bromosphere chemoproteomic assay
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 461.61, ALogP 4.34, HBA 6, HBD 3, PSA 91.93, QED 0.51
Compound (SMILES): Cc1cc2c(-c3cncc(N)c3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCCCC3)c2[nH]c1=O
InChIKey: SNHDOVDTEMKAHA-DHIUTWEWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to FLAG-6His-Tev-ATAD2 (950 to 1148) (unknown origin) expressed in Escherichia coli BL21 (DE3) by SPR analysis
Measurement: Kd = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 462.6, ALogP 3.62, HBA 7, HBD 4, PSA 117.95, QED 0.44