lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1NC2(CCC(c3ccccc3)CC2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QJGIKEDKMVPCFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 528.62, ALogP 5.26, HBA 4, HBD 1, PSA 55.89, QED 0.39
Compound (SMILES): O=C1NC2(CCCCC2c2ccccc2)C(=O)N1CCCCN1CCN(c2ccccc2)CC1
InChIKey: OOGYPFJFLNRENV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 460.62, ALogP 4.24, HBA 4, HBD 1, PSA 55.89, QED 0.5
Compound (SMILES): COc1ccccc1N1CCN(CCCCN2C(=O)NC3(CCCCC3c3ccccc3)C2=O)CC1
InChIKey: PJVKIZKDVPRLST-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 490.65, ALogP 4.25, HBA 5, HBD 1, PSA 65.12, QED 0.44
Compound (SMILES): O=C1NC2(CCCCC2c2ccccc2)C(=O)N1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: GMCBLGFSNMWJPX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in rat hippocampal membrane by liquid scintillation analysis
Measurement: Ki = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 495.07, ALogP 4.89, HBA 4, HBD 1, PSA 55.89, QED 0.44
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 higher 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 higher 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: 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 = 5100 nM (pChEMBL 5.289999961853027)
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: 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 = 370 nM (pChEMBL 6.429999828338623)
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: 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 = 7.5 nM (pChEMBL 8.119999885559082)
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: 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 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 304.38, ALogP 1.61, HBA 4, HBD 1, PSA 78.95, QED 0.93
Compound (SMILES): CCS(=O)(=O)N1CCc2cnc(NC3CCOCC3)nc2C1
InChIKey: IYULUKZVVYXBLY-UHFFFAOYSA-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 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 326.42, ALogP 0.78, HBA 6, HBD 1, PSA 84.42, QED 0.88
Compound (SMILES): CCS(=O)(=O)Nc1ccc2[nH]nc(-c3ccncc3)c2c1
InChIKey: HTPBUYMKFQZQOW-UHFFFAOYSA-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 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 302.36, ALogP 2.39, HBA 4, HBD 2, PSA 87.74, QED 0.77
Compound (SMILES): CNC(=O)c1ccc(F)cc1Nc1cc(Nc2cc(C)nn2C)ncc1C(F)(F)F
InChIKey: LACJYBWGTIRTPY-UHFFFAOYSA-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 422.39, ALogP 4.13, HBA 6, HBD 3, PSA 83.87, QED 0.54
Compound (SMILES): CNC(=O)c1ccccc1Nc1cc(NC2CCOCC2)ncc1Cl
InChIKey: OYYNQAPQYQZOFQ-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 360.85, ALogP 3.43, HBA 5, HBD 3, PSA 75.28, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(F)cc1Nc1cc(NC2CCOCC2)ncc1C(F)(F)F
InChIKey: ZPZUBNVYVTYUSH-UHFFFAOYSA-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 = 40 nM (pChEMBL 7.400000095367432)
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: 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 = 42 nM (pChEMBL 7.380000114440918)
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: 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 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 373.84, ALogP 3.59, HBA 6, HBD 3, PSA 88.17, QED 0.67
Compound (SMILES): CCC(=O)Nc1ccccc1Nc1nc(NC2CCOCC2)ncc1Cl
InChIKey: JZDAKZQIQGCCGO-UHFFFAOYSA-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 375.86, ALogP 3.81, HBA 6, HBD 3, PSA 88.17, QED 0.71
Compound (SMILES): C=CC(=O)Nc1cnccc1Nc1nc(NC2CCOCC2)ncc1Cl
InChIKey: JEQVYDMONHXBKT-UHFFFAOYSA-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 = 3.1 nM (pChEMBL 8.510000228881836)
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: 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 = 6.9 nM (pChEMBL 8.15999984741211)
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: 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 = 77 nM (pChEMBL 7.110000133514404)
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: 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 = 9.9 nM (pChEMBL 8)
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: 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 = 85 nM (pChEMBL 7.070000171661377)
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: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 in human A375 cells harboring B-RAF V600E mutant assessed as decrease in phospho-ERK2 level after 2 hrs by Cellomics ArrayScanTM VTI imaging analysis
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
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 wild type LRRK2 (unknown origin) by LRRKtide Adapta assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
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: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as inhibition of pyocyanin production incubated for 24 hrs by absorbance based assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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: Transcriptional activator protein LasR (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P25084
Assay: Inhibition of LasR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1 assessed as inhibition of pyocyanin production incubated for 24 hrs by absorbance based assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 323.35, ALogP -0.73, HBA 6, HBD 4, PSA 108.25, QED 0.53
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)C)ccc3C2)c(C)c1
InChIKey: QLOPMFWLQWNBML-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in human U2OS cells co-expressing beta-arrestin2 pre-treated for 15 mins before U69,593 stimulation for 90 mins by DiscoveRx beta-arrestin2 recruitment based PathHunter assay
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 533.74, ALogP 5, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(F)cc4)C(C)C)ccc3C2)cc1
InChIKey: AROJNSXAIBTZKZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in human U2OS cells co-expressing beta-arrestin2 pre-treated for 15 mins before U69,593 stimulation for 90 mins by DiscoveRx beta-arrestin2 recruitment based PathHunter assay
Measurement: IC50 = 478 nM (pChEMBL 6.320000171661377)
Descriptors: MW 523.67, ALogP 4.52, HBA 4, HBD 1, PSA 69.72, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Cl)cc4)C(C)C)ccc3C2)cc1
InChIKey: WOOJNWRKEYERQH-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in human U2OS cells co-expressing beta-arrestin2 pre-treated for 15 mins before U69,593 stimulation for 90 mins by DiscoveRx beta-arrestin2 recruitment based PathHunter assay
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 540.13, ALogP 5.04, HBA 4, HBD 1, PSA 69.72, QED 0.41
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), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in human U2OS cells co-expressing beta-arrestin2 pre-treated for 15 mins before U69,593 stimulation for 90 mins by DiscoveRx beta-arrestin2 recruitment based PathHunter assay
Measurement: IC50 = 388 nM (pChEMBL 6.409999847412109)
Descriptors: MW 584.58, ALogP 5.14, HBA 4, HBD 1, PSA 69.72, QED 0.38
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Br)cc4)C(C)C)ccc3C2)cc1
InChIKey: GVZZRHUNVMFTRT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in human U2OS cells co-expressing beta-arrestin2 pre-treated for 15 mins before U69,593 stimulation for 90 mins by DiscoveRx beta-arrestin2 recruitment based PathHunter assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 598.61, ALogP 5.4, HBA 4, HBD 1, PSA 69.72, QED 0.34
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), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in human U2OS cells co-expressing beta-arrestin2 pre-treated for 15 mins before U69,593 stimulation for 90 mins by DiscoveRx beta-arrestin2 recruitment based PathHunter assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 519.71, ALogP 4.77, HBA 4, HBD 1, PSA 69.72, QED 0.47
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccccc4)C(C)(C)C)ccc3C2)cc1
InChIKey: YSXOQVIXVIMTHG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in human U2OS cells co-expressing beta-arrestin2 pre-treated for 15 mins before U69,593 stimulation for 90 mins by DiscoveRx beta-arrestin2 recruitment based PathHunter assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 533.74, ALogP 5.03, HBA 4, HBD 1, PSA 69.72, QED 0.42
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(F)cc4)C(C)(C)C)ccc3C2)cc1
InChIKey: LFYDYVNMCUBFLQ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in human U2OS cells co-expressing beta-arrestin2 pre-treated for 15 mins before U69,593 stimulation for 90 mins by DiscoveRx beta-arrestin2 recruitment based PathHunter assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 537.7, ALogP 4.91, HBA 4, HBD 1, PSA 69.72, QED 0.44
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(F)cc4)C(C)(C)C)ccc3C2)c(C)c1
InChIKey: ZCHJSOMCLMTGJP-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in human U2OS cells co-expressing beta-arrestin2 pre-treated for 15 mins before U69,593 stimulation for 90 mins by DiscoveRx beta-arrestin2 recruitment based PathHunter assay
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 565.76, ALogP 5.53, HBA 4, HBD 1, PSA 69.72, QED 0.39
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), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in human U2OS cells co-expressing beta-arrestin2 pre-treated for 15 mins before U69,593 stimulation for 90 mins by DiscoveRx beta-arrestin2 recruitment based PathHunter assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 554.16, ALogP 5.43, HBA 4, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Br)cc4)C(C)(C)C)ccc3C2)cc1
InChIKey: IZJLHJIJZZCSAE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in human U2OS cells co-expressing beta-arrestin2 pre-treated for 15 mins before U69,593 stimulation for 90 mins by DiscoveRx beta-arrestin2 recruitment based PathHunter assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 598.61, ALogP 5.54, HBA 4, HBD 1, PSA 69.72, QED 0.37
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N2CCc3cc(C(=O)NCCN(Cc4ccc(Br)cc4)C(C)(C)C)ccc3C2)c(C)c1
InChIKey: KDHWFWPMHSIPPF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Antagonist activity against human kappa opioid receptor expressed in human U2OS cells co-expressing beta-arrestin2 pre-treated for 15 mins before U69,593 stimulation for 90 mins by DiscoveRx beta-arrestin2 recruitment based PathHunter assay
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 626.66, ALogP 6.15, HBA 4, HBD 1, PSA 69.72, QED 0.33
Compound (SMILES): CN(C)CC(=O)N1CCC(n2cc(-c3cnc(N)c(-n4nnc5ccccc54)n3)cn2)CC1
InChIKey: VUJHDNKSYDQSOA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Akt phosphorylation at Tyr-308 after 2 hrs by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Akt phosphorylation at Tyr-308 after 2 hrs by ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human BT474 cells assessed as inhibition of Akt phosphorylation at Tyr-308 after 2 hrs by ELISA
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
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: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
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: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal MBP fused and Texas-red-labeled full-length human Pin1 S16A/Y23A mutant expressed in Escherichia coli pre-incubated for 10 mins before addition of Suc-Ala-Glu-Pro-Phe-pNA substrate in presence of alpha-chymotrypsin by UV/Vis spectrophotometry
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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 10 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): Cc1cc2c(-c3cccnc3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O
InChIKey: QANQXXMEQLYMTN-FGZHOGPDSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 449.56, ALogP 2.88, HBA 7, HBD 3, PSA 101.16, QED 0.53
Compound (SMILES): Cc1cc2c(-c3cccnc3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: NIBYGZYPJMTYGM-FGZHOGPDSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.62, ALogP 2.28, HBA 8, HBD 3, PSA 126.07, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: YGHHOOKRRDEBKR-DHIUTWEWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 463.58, ALogP 3.19, HBA 7, HBD 3, PSA 101.16, QED 0.52
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 ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 511.65, ALogP 2.59, HBA 8, HBD 3, PSA 126.07, QED 0.46
Compound (SMILES): COc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: WEWOYTOXEIDGGT-DHIUTWEWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 479.58, ALogP 2.89, HBA 8, HBD 3, PSA 110.39, QED 0.47
Compound (SMILES): COc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BPOJDXQRBLABMR-DHIUTWEWSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 527.65, ALogP 2.29, HBA 9, HBD 3, PSA 135.3, QED 0.42
Compound (SMILES): Cc1cc2c(-c3cncnc3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O
InChIKey: RQSLDPMPQMDGDW-NHCUHLMSSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay
Measurement: IC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 450.54, ALogP 2.27, HBA 8, HBD 3, PSA 114.05, QED 0.52
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 = 5011.87 nM (pChEMBL 5.300000190734863)
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 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
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 ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.6, ALogP 3.62, HBA 7, HBD 4, PSA 117.95, QED 0.44
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCOCC3)c2[nH]c1=O
InChIKey: WQRNWMZRQPJCMQ-IAGOWNOFSA-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.47, ALogP 1.82, HBA 6, HBD 3, PSA 88.27, QED 0.74
Compound (SMILES): Cc1cc2ccnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: IMRGYBMGTASFSC-IAGOWNOFSA-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 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 420.54, ALogP 1.22, HBA 7, HBD 3, PSA 113.18, QED 0.67
Compound (SMILES): CO[C@@H]1CNCC[C@H]1Nc1nccc2cc(C)c(=O)[nH]c12
InChIKey: GRXCBJZACXWKQB-VXGBXAGGSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of 6His-tagged Thr-BRD4 (BD1) (1 to 477 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) after 30 mins in presence of biotinylated triacetylated histone H4 peptide by alexa fluor 647 dyse based TR-FRET assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.35, ALogP 1.02, HBA 5, HBD 3, PSA 79.04, QED 0.79
Compound (SMILES): Cc1cncc(-c2ccc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: KXXIBIBXJMYWNL-ILBGXUMGSA-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 510.66, ALogP 3.19, HBA 7, HBD 3, PSA 113.18, QED 0.47
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCNC[C@H]3OC[C@H]3C[C@@H](C)S(=O)(=O)[C@@H](C)C3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: SAXHBJIMQWJJCG-ZYWOQWQBSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 539.7, ALogP 3.36, HBA 8, HBD 3, PSA 126.07, QED 0.44
Compound (SMILES): CCc1cc2c(-c3cncc(C)c3)cnc(N[C@@H]3CCNC[C@H]3OCC3CCS(=O)(=O)CC3)c2[nH]c1=O
InChIKey: BVNZGTMKOFNKBA-DNQXCXABSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 525.68, ALogP 2.84, HBA 8, HBD 3, PSA 126.07, QED 0.43
Compound (SMILES): Cc1cncc(-c2cnc(N[C@@H]3CCN(C)C[C@H]3OCC3CCS(=O)(=O)CC3)c3[nH]c(=O)c(C)cc23)c1
InChIKey: BTTCKSLDCMBUAH-DNQXCXABSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Binding affinity to ATAD2 (unknown origin) using HuT-78 chromatin lysate incubated for 2 hrs by bromosphere competition binding assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 525.68, ALogP 2.93, HBA 8, HBD 2, PSA 117.28, QED 0.5
Compound (SMILES): CNCCN(C)Cc1n[nH]cc1-c1ccc(Oc2ccccc2C(=O)NC)cc1
InChIKey: LIVCXRSDQOQURR-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of N-terminal GST tagged full-length human PRMT1 expressed in high five insect cells pre-incubated for 30 mins before addition of a [3H]SAM and peptide mix
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 393.49, ALogP 2.88, HBA 5, HBD 3, PSA 82.28, QED 0.52
Compound (SMILES): CCCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: URJZQSGDPMUWET-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of JMJD2C (unknown origin) using H3K9mel peptide
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 274.36, ALogP 1.58, HBA 4, HBD 2, PSA 81.08, QED 0.34
Compound (SMILES): CCCCN(C)CCCCCC(=O)N(O)CCC(=O)O
InChIKey: OIUQPBKOVCASNP-UHFFFAOYSA-N
Target: Histone lysine demethylase PHF8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPP1
Assay: Inhibition of JHDM1F (unknown origin) using H3K9mel peptide
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CCCCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: HJBMFBWLCUPWEB-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of JMJD1A (unknown origin) using H3K9mel peptide
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 81.08, QED 0.33
Compound (SMILES): CCCCCCN(C)CCCCC(=O)N(O)CCC(=O)O
InChIKey: CGDNTKHBSNXGFS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of JMJD1A (unknown origin) using H3K9mel peptide
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.42, ALogP 2.36, HBA 4, HBD 2, PSA 81.08, QED 0.31
Compound (SMILES): CCCCCCN(CCCC)CCCCC(=O)N(O)CCC(=O)O
InChIKey: DMGIMUVLIYJPAF-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of JMJD1A (unknown origin) using H3K9mel peptide
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 344.5, ALogP 3.53, HBA 4, HBD 2, PSA 81.08, QED 0.25
Compound (SMILES): CCCCCCCCN(CCCC)CCCCC(=O)N(O)CCC(=O)O
InChIKey: WDUQFPXYBMNXMV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4C1
Assay: Inhibition of JMJD1A (unknown origin) using H3K9mel peptide
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.55, ALogP 4.31, HBA 4, HBD 2, PSA 81.08, QED 0.21
Compound (SMILES): Cn1cc(NC(=O)c2cnn3ccc(N[C@@H]4CCCC[C@@H]4N)nc23)c(C(F)(F)F)n1
InChIKey: LAXFSYWLDNVHAQ-NWDGAFQWSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 in human PBMC
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 422.42, ALogP 2.42, HBA 8, HBD 3, PSA 115.16, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@@H]2C(C)C)cc1
InChIKey: IYGJJIDDHGARNB-XMMPIXPASA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human alpha5beta3 integrin expressed in human SK-MEL-24 cells assessed as inhibition of cell adhesion to fibronectin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 478.55, ALogP 3.52, HBA 4, HBD 4, PSA 127.84, QED 0.43
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CNC(=O)C2=CCN(C(=O)CC(=O)O)[C@@H]2C2CCCCC2)cc1
InChIKey: RRHXZTGJYDPQIM-HHHXNRCGSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human alpha5beta3 integrin expressed in human SK-MEL-24 cells assessed as inhibition of cell adhesion to fibronectin
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 518.61, ALogP 4.45, HBA 4, HBD 4, PSA 127.84, QED 0.38
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2ccccc21
InChIKey: DIPHZKJYRJFGKE-SAPNQHFASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 1581.25 nM (pChEMBL 5.800000190734863)
Descriptors: MW 326.44, ALogP 3.82, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2ccccc21
InChIKey: NMWLGKNUXLZOEX-OBGWFSINSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 472.06 nM (pChEMBL 6.329999923706055)
Descriptors: MW 340.47, ALogP 4.21, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2c(C)cccc21
InChIKey: MLIKQJQPDIUPFT-SAPNQHFASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 341.19 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.47, ALogP 4.13, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: HBKWECJPMDZKKL-FOWTUZBSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 17906.06 nM (pChEMBL 4.75)
Descriptors: MW 312.41, ALogP 3.35, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: ADSHVJHWHAMOSQ-GHRIWEEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 496.59 nM (pChEMBL 6.300000190734863)
Descriptors: MW 326.44, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.68
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: GKNVKLBFNIGDSE-NBVRZTHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 92.68 nM (pChEMBL 7.03000020980835)
Descriptors: MW 340.47, ALogP 4.13, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: QGJUGFGBXMFGMU-XDJHFCHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 319.89 nM (pChEMBL 6.5)
Descriptors: MW 354.49, ALogP 4.52, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): Cc1cccc2c1N(CC1CC1)C(=O)/C(=C/NC1CCCCC1)C2=O
InChIKey: QHHQNZXBQROCAC-LDADJPATSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 669.88 nM (pChEMBL 6.170000076293945)
Descriptors: MW 338.45, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): C=CCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: WDBCKOMPGCWSOU-NBVRZTHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 748.17 nM (pChEMBL 6.130000114440918)
Descriptors: MW 338.45, ALogP 3.91, HBA 3, HBD 1, PSA 49.41, QED 0.5
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(CC)c21
InChIKey: LXDVZCODEOQXLW-XDJHFCHBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 799.83 nM (pChEMBL 6.099999904632568)
Descriptors: MW 354.49, ALogP 4.38, HBA 3, HBD 1, PSA 49.41, QED 0.61
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCCC2)C(=O)c2cccc(OC)c21
InChIKey: CANJDFQYNMHBIU-SAPNQHFASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 1415.79 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.47, ALogP 3.83, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CCCCN1C(=O)/C(=C/NC23CC4CC(CC(C4)C2)C3)C(=O)c2cccc(C)c21
InChIKey: JOGYSOSFEIVJOW-RCCKNPSSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 316.96 nM (pChEMBL 6.5)
Descriptors: MW 392.54, ALogP 4.77, HBA 3, HBD 1, PSA 49.41, QED 0.58
Compound (SMILES): CCCCN1C(=O)/C(=C/Nc2ccccn2)C(=O)c2cccc(C)c21
InChIKey: KVOQOPIBAIPSJW-DTQAZKPQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 2387.81 nM (pChEMBL 5.619999885559082)
Descriptors: MW 335.41, ALogP 3.72, HBA 4, HBD 1, PSA 62.3, QED 0.67
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CCCC2)C(=O)c2cccc(C)c21
InChIKey: OSQAVNRIGATPCB-GHRIWEEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 57.94 nM (pChEMBL 7.239999771118164)
Descriptors: MW 326.44, ALogP 3.74, HBA 3, HBD 1, PSA 49.41, QED 0.66
Compound (SMILES): CCCCN1C(=O)/C(=C/NC2CC2)C(=O)c2cccc(C)c21
InChIKey: XHBBWQYWZVTUDX-RVDMUPIBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 503.5 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.39, ALogP 2.96, HBA 3, HBD 1, PSA 49.41, QED 0.67
Compound (SMILES): CCCCN1C(=O)/C(=C/NCC2CC2)C(=O)c2cccc(C)c21
InChIKey: KFYHHSIJLBAXKI-FOWTUZBSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 127.06 nM (pChEMBL 6.900000095367432)
Descriptors: MW 312.41, ALogP 3.21, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCCCN1C(=O)/C(=C/NCC2CCC2)C(=O)c2cccc(C)c21
InChIKey: QFQPNXVDXSPVED-GHRIWEEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 219.79 nM (pChEMBL 6.659999847412109)
Descriptors: MW 326.44, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CCCCN1C(=O)/C(=C/NN2CCCCC2)C(=O)c2cccc(C)c21
InChIKey: QSMQHYNHFVUQJT-SAPNQHFASA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 993.12 nM (pChEMBL 6)
Descriptors: MW 341.46, ALogP 3.2, HBA 4, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CCCCN1C(=O)/C(=C/NN2CCOCC2)C(=O)c2cccc(C)c21
InChIKey: AWKQEJXJGULNMP-DTQAZKPQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 476.43 nM (pChEMBL 6.320000171661377)
Descriptors: MW 343.43, ALogP 2.05, HBA 5, HBD 1, PSA 61.88, QED 0.65
Compound (SMILES): CCCCN/C=C1\C(=O)c2cccc(C)c2N(CCCC)C1=O
InChIKey: NRLBHQQIXGXLJC-DTQAZKPQSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 90.99 nM (pChEMBL 7.039999961853027)
Descriptors: MW 314.43, ALogP 3.6, HBA 3, HBD 1, PSA 49.41, QED 0.48
Compound (SMILES): CCCCN1C(=O)/C(=C/NCC(C)C)C(=O)c2cccc(C)c21
InChIKey: XHNCLDGPLDJGSR-FOWTUZBSSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 43.95 nM (pChEMBL 7.360000133514404)
Descriptors: MW 314.43, ALogP 3.45, HBA 3, HBD 1, PSA 49.41, QED 0.65
Compound (SMILES): CCCCN1C(=O)/C(=C/NC(C)(C)CO)C(=O)c2cccc(C)c21
InChIKey: HJACMUQFFZRWAY-RVDMUPIBSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2R (unknown origin) CHO cells stably expressing Galpha16 assessed as increase in intracellular calcium level by microplate reader based assay
Measurement: EC50 = 41.02 nM (pChEMBL 7.389999866485596)
Descriptors: MW 330.43, ALogP 2.57, HBA 4, HBD 2, PSA 69.64, QED 0.62