lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: VHZCSJMSHGGKLM-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 356.38, ALogP 4.14, HBA 3, HBD 3, PSA 82.19, QED 0.47
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCN(C)CC4)n3)c2)c1
InChIKey: HLFQRRCBSFVYFQ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 487.67, ALogP 5, HBA 6, HBD 1, PSA 72.26, QED 0.45
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(-c3ccccc3)c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: LKAVNFFKMMGDJV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 404.43, ALogP 5.24, HBA 3, HBD 3, PSA 82.19, QED 0.35
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(O)c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: ZCISLWXRDAEFQQ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 344.33, ALogP 3.28, HBA 4, HBD 4, PSA 102.42, QED 0.4
Compound (SMILES): N#Cc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: BBMOKTSVCCSMSO-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 353.34, ALogP 3.45, HBA 4, HBD 3, PSA 105.98, QED 0.46
Compound (SMILES): CC(=O)c1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: PKZKTTNSZBBTOP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 370.36, ALogP 3.78, HBA 4, HBD 3, PSA 99.26, QED 0.37
Compound (SMILES): Nc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1Cl
InChIKey: VRMZXUBTUACHFT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 377.79, ALogP 3.81, HBA 4, HBD 4, PSA 108.21, QED 0.3
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(O)cc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: IZHONBVIDXGXTF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.77, ALogP 3.94, HBA 4, HBD 4, PSA 102.42, QED 0.38
Compound (SMILES): CCCCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: HLSZACLAFZWCCS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 418.88, ALogP 5.5, HBA 4, HBD 2, PSA 71.33, QED 0.43
Compound (SMILES): CC(C)CCn1c2ccc(O)cc2c2c3c(c(-c4ccccc4Cl)cc21)C(=O)NC3=O
InChIKey: DDMDDWMWTMOXPE-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 432.91, ALogP 5.75, HBA 4, HBD 2, PSA 71.33, QED 0.4
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(C)c(C)c1
InChIKey: MRMGHZXOIGVEQW-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.26, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccc(C)c(C)c1
InChIKey: MRMGHZXOIGVEQW-ATJXCDBQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.26, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccccc1C(F)(F)F)cc1[nH]c3ccc(O)cc3c21
InChIKey: LLSKCTDKJYZJNL-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 396.32, ALogP 4.6, HBA 3, HBD 3, PSA 82.19, QED 0.41
Compound (SMILES): CC(C)CC(C(=O)NCC#N)c1cccc(-c2cccc(-c3csc(N4CCNCC4)n3)c2)c1
InChIKey: OXTNJKCSQHCZQO-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 473.65, ALogP 4.66, HBA 6, HBD 2, PSA 81.05, QED 0.47
Compound (SMILES): Nc1ccccc1-c1cc2[nH]c3ccc(O)cc3c2c2c1C(=O)NC2=O
InChIKey: DWYHYIJHKSHAFP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 343.34, ALogP 3.16, HBA 4, HBD 4, PSA 108.21, QED 0.31
Compound (SMILES): COc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: LEUYNDGCTDJNAH-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 358.35, ALogP 3.59, HBA 4, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc([N+](=O)[O-])c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: ISEUMWMDMLSCAS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.32, ALogP 3.49, HBA 5, HBD 3, PSA 125.33, QED 0.28
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(O)cc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: PQSORISLEFIDIT-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 344.33, ALogP 3.28, HBA 4, HBD 4, PSA 102.42, QED 0.4
Compound (SMILES): COc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: FCHSYOOWBBNHQJ-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.35, ALogP 3.59, HBA 4, HBD 3, PSA 91.42, QED 0.48
Compound (SMILES): Nc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c(Cl)c1
InChIKey: OJWDCZJTYJWNLF-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.79, ALogP 3.81, HBA 4, HBD 4, PSA 108.21, QED 0.3
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cc(Cl)ccc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: RMIJMHWLOORNFC-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 397.22, ALogP 4.88, HBA 3, HBD 3, PSA 82.19, QED 0.4
Compound (SMILES): Cc1cc2ccc(OCc3ccccc3)cc2oc1=O
InChIKey: LGBWZHFSNWQXQB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat brain mitochondria MAOA by continuous spectrophotometric assay
Measurement: IC50 = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 266.3, ALogP 3.68, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccnc1
InChIKey: XSMJOXYQXGOXQV-FXBPSFAMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 325.42, ALogP 2.04, HBA 6, HBD 0, PSA 53.85, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1C)c1ccc(Cl)cc1
InChIKey: MLMRVUPVIXISEB-FCDQGJHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.9, ALogP 3.69, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): O/N=C(/CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: NSPRGGACWOZIMQ-XLNRJJMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 2.75, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): CCN[C@H](CN[C@H](CN[C@@H](Cc1ccccc1)CN1CCC[C@H]1CN[C@H](CN[C@H](CN)CO)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1
InChIKey: DYMQQMWAHKUTPK-CIPLGVTRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 782.09, ALogP 3.3, HBA 11, HBD 10, PSA 170.33, QED 0.05
Compound (SMILES): CCCCCCCCCCCCCCCCCC(=O)OCC1CCP(O)(=S)O1
InChIKey: YZILIQNNTIKUCA-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at human LPA1 receptor expressed in RH7777 cells by calcium mobilization assay
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 434.62, ALogP 6.88, HBA 4, HBD 1, PSA 55.76, QED 0.14
Compound (SMILES): CO/N=C(\c1ccc(Cl)cc1)C(O)CN1CCN(c2ccccn2)CC1
InChIKey: QIVGZELWYADNGV-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.87, ALogP 2.27, HBA 6, HBD 1, PSA 61.19, QED 0.62
Compound (SMILES): CO/N=C(/c1ccc(Cl)cc1)C(CNOC)CN1CCN(c2ccccn2)CC1
InChIKey: AXJMLTACSVSDBA-DAFNUICNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.94, ALogP 2.67, HBA 7, HBD 1, PSA 62.22, QED 0.5
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(F)c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: WCXSUUBUPSYIRD-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 346.32, ALogP 3.72, HBA 3, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): O=C1NC(=O)c2c1c(-c1cccc(Cl)c1)cc1[nH]c3ccc(O)cc3c21
InChIKey: AYCCISQYVVNGRP-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 362.77, ALogP 4.23, HBA 3, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): Nc1cccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)c1
InChIKey: GQOYQTWGCSFWTB-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 343.34, ALogP 3.16, HBA 4, HBD 4, PSA 108.21, QED 0.31
Compound (SMILES): O=C1NC(=O)c2c1c(-c1ccc(F)cc1)cc1[nH]c3ccc(O)cc3c21
InChIKey: PCHCQHGYUZFYNG-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 346.32, ALogP 3.72, HBA 3, HBD 3, PSA 82.19, QED 0.46
Compound (SMILES): CSc1ccc(-c2cc3[nH]c4ccc(O)cc4c3c3c2C(=O)NC3=O)cc1
InChIKey: NNMNFHBCUSAJMN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 374.42, ALogP 4.3, HBA 4, HBD 3, PSA 82.19, QED 0.36
Compound (SMILES): CC(C)(C)c1nnc2ccc(-c3ocnc3-c3cc(F)c(F)cc3F)cn12
InChIKey: VNZJNPIWZYMGAO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.35, ALogP 4.77, HBA 5, HBD 0, PSA 56.22, QED 0.48
Compound (SMILES): O=C1NC(=O)c2c1c(-c1c(Cl)cc(O)cc1Cl)cc1[nH]c3ccc(O)cc3c21
InChIKey: HYDMUVIJBLUFLR-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 in presence of 9.5 uM ATP
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 413.22, ALogP 4.59, HBA 4, HBD 4, PSA 102.42, QED 0.34
Compound (SMILES): Cc1ccc(OCc2ccccc2)c(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: SJLNUFQJFJWDEH-ZZIIXHQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 4.36, HBA 6, HBD 1, PSA 61.19, QED 0.33
Compound (SMILES): Cc1ccc(O)c(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: ZWQOXMHVCXACBK-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.43, ALogP 2.49, HBA 6, HBD 2, PSA 72.19, QED 0.5
Compound (SMILES): N#CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: LWLGSWADZDNDOB-FCDQGJHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 2.54, HBA 6, HBD 0, PSA 64.75, QED 0.44
Compound (SMILES): N#Cc1cccnc1N1CCN(CC/C(=N\O)c2ccccc2)CC1
InChIKey: UQKXNFUEBSXDBC-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.34, HBA 6, HBD 1, PSA 75.75, QED 0.52
Compound (SMILES): CCO/N=C(\CCN1CCN(c2cccc(OCC)c2)CC1)c1ccccc1
InChIKey: BAMIBTSAFTUXQX-WCWDXBQESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 381.52, ALogP 4.04, HBA 5, HBD 0, PSA 37.3, QED 0.49
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)s1
InChIKey: CRWJSQKQKOMKTJ-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 437.93, ALogP 4.2, HBA 6, HBD 3, PSA 113.08, QED 0.53
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: XGPLYCXGOOHULQ-DYTRJAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.64, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: XGPLYCXGOOHULQ-UZYVYHOESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.64, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): N#Cc1cccnc1N1CCN(CC/C(=N/O)c2ccccc2)CC1
InChIKey: UQKXNFUEBSXDBC-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.34, HBA 6, HBD 1, PSA 75.75, QED 0.52
Compound (SMILES): O/N=C(\CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: IAFKZWAGOKDPOJ-CAPFRKAQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 1.87, HBA 6, HBD 1, PSA 64.85, QED 0.52
Compound (SMILES): O/N=C(/CCN1CCN(c2ncccn2)CC1)c1ccccc1
InChIKey: IAFKZWAGOKDPOJ-SILNSSARSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.39, ALogP 1.87, HBA 6, HBD 1, PSA 64.85, QED 0.52
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: WDMSWWUPIMEGNZ-SGFFKCJDSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS coronavirus 3CL protease
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 572.7, ALogP 2.6, HBA 7, HBD 4, PSA 151.93, QED 0.19
Compound (SMILES): N#CC1=C(/N=C\c2ccc(-c3ccc(C(=O)O)c(Cl)c3)o2)SC2CCCCC12
InChIKey: KIBZYGPSCVIUCQ-MYKKPKGFSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 412.9, ALogP 5.76, HBA 5, HBD 1, PSA 86.59, QED 0.64
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)c(O)c1
InChIKey: WAYCNXGAKFXIKA-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(CCC(=O)O)C2=O)cc1Br
InChIKey: KHUCIKRVCMDNPU-XFFZJAGNSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein
Measurement: IC50 = 31700 nM (pChEMBL 4.5)
Descriptors: MW 402.29, ALogP 3.13, HBA 5, HBD 1, PSA 66.84, QED 0.6
Compound (SMILES): CCO/N=C1/c2ccccc2CCC1CN1CCN(c2ccccn2)CC1
InChIKey: GBROUWJFMCAREM-ZNTNEXAZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.49, ALogP 3.21, HBA 5, HBD 0, PSA 40.96, QED 0.76
Compound (SMILES): CCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: RBMOPDXMDCXDDP-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 3.03, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CCO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: RBMOPDXMDCXDDP-QOCHGBHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 3.03, HBA 5, HBD 0, PSA 40.96, QED 0.57
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1C
InChIKey: RCSRPVRMQQOAEC-QOCHGBHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1
InChIKey: GKDKMENNKYXYAC-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CCC(C)C[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccccc2C1
InChIKey: MVGFWGOPAJYKTG-IVAFLUGOSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 493.61, ALogP 1.72, HBA 5, HBD 6, PSA 157.4, QED 0.2
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](CC3CCCCC3)NCC(=O)O)Cc3ccccc3C2)cc1
InChIKey: UEWOKJCHBKCJBO-XMMPIXPASA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 519.65, ALogP 2.25, HBA 5, HBD 6, PSA 157.4, QED 0.2
Compound (SMILES): CNC[C@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-DTXPUJKBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 4895 nM (pChEMBL 5.309999942779541)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): CNC[C@H](Cc1ccccc1)N(C)C[C@H](Cc1ccc(O)cc1)N(C)C[C@@H](Cc1ccc(O)cc1)N(C)C
InChIKey: LLNODVNPBWSKLU-JBOQNHBVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 9048 nM (pChEMBL 5.039999961853027)
Descriptors: MW 518.75, ALogP 3.88, HBA 6, HBD 3, PSA 62.21, QED 0.28
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(C3CCCC3)c2c2cc(-c3ccccc3)nn12
InChIKey: LINQZOSIMFQLHW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human recombinant adenosine A1 receptor expressed in CHO cells assessed as inhibition of NECA-induced cAMP accumulation after 15 mins by liquid scintillation spectrometry
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 435.53, ALogP 5.12, HBA 6, HBD 0, PSA 65.08, QED 0.39
Compound (SMILES): CCCCC12CCC(=O)C(Br)=C1c1ccc3[nH]ncc3c1C2
InChIKey: LTJAAYFJZWCNHE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human ERalpha
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 359.27, ALogP 4.76, HBA 2, HBD 1, PSA 45.75, QED 0.86
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1
InChIKey: UZAYUOPBAIRPKQ-XMMPIXPASA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Competitive inhibition of human coagulation factor 11a using S-2366 as substrate
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 505.62, ALogP 1.86, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): Cc1ccc(C)n1-c1cccc(C(=O)O)c1
InChIKey: NJPUZFUOUGTNOV-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1
InChIKey: YGUAEPGFSSFXID-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.61, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(Cl)c1
InChIKey: UQPBKHCSINSRSE-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): Cc1cccc(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: NHFACONALCKCDS-DYTRJAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.78, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CCCO/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: DUJZPCQRFNSYIL-BSYVCWPDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.48, ALogP 3.42, HBA 5, HBD 0, PSA 40.96, QED 0.41
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(F)c1
InChIKey: GKDKMENNKYXYAC-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 342.42, ALogP 2.78, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(Cl)c1
InChIKey: RZGMDABPMIFSBV-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: QRDWGUVCGQETNO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 672.78, ALogP 5.83, HBA 12, HBD 1, PSA 119.98, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCOCC4)c(OC)c3)n2)c(OC)c1
InChIKey: GWYGTWXYFRMPAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 659.74, ALogP 5.92, HBA 12, HBD 1, PSA 125.97, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCN4CCCCC4)cc3)n2)c(OC)c1
InChIKey: DPLQMNPQGDUUNM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 597.72, ALogP 7.06, HBA 9, HBD 1, PSA 98.28, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)N[C@H]1CCCCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)c2ccccc2NC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC1=O)C(=O)O
InChIKey: CRHBMWWUIIIARO-DSJSUDNGSA-N
Target: Low molecular weight protein-tyrosine phosphatase A (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WIA1
Assay: Inhibition of Mycobacterium tuberculosis ptpA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 892.07, ALogP 2.44, HBA 9, HBD 9, PSA 287.33, QED 0.12
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](NCC(=O)O)C3CCCCC3)Cc3ccccc3C2)cc1
InChIKey: UZAYUOPBAIRPKQ-DEOSSOPVSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 505.62, ALogP 1.86, HBA 5, HBD 6, PSA 157.4, QED 0.21
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)CNCC(=O)O)Cc3ccccc3C2)cc1
InChIKey: BVPNTCKMLWJKPA-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 423.47, ALogP -0.09, HBA 5, HBD 6, PSA 157.4, QED 0.24
Compound (SMILES): O=C(O)c1cccc(-c2ccc(/C=N/n3cnnc3)o2)c1
InChIKey: CAEUARJLAAVSQO-REZTVBANSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 282.26, ALogP 2.12, HBA 6, HBD 1, PSA 93.51, QED 0.74
Compound (SMILES): N#Cc1cccc(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: GPRBXEJIWUKAOW-RELWKKBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.41, ALogP 2.34, HBA 6, HBD 1, PSA 75.75, QED 0.52
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(F)cc1
InChIKey: GRYLPWVVANAHBS-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.39, ALogP 2.61, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(Cl)c1
InChIKey: RZGMDABPMIFSBV-PYCFMQQDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.87, ALogP 3.3, HBA 5, HBD 0, PSA 40.96, QED 0.59
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(C)c1
InChIKey: JGJKGZVAKNHAAR-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: YOVKYZJMWCAPJA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 656.78, ALogP 6.22, HBA 11, HBD 1, PSA 110.75, QED 0.17
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
InChIKey: VSJXTUFWPAOYLC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of ZAP70
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 686.81, ALogP 6.22, HBA 12, HBD 1, PSA 119.98, QED 0.15
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(F)c3)n2)c(OC)c1
InChIKey: UPXVJAHQYQWZKZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 644.75, ALogP 6.35, HBA 10, HBD 1, PSA 101.52, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCCCC4)c(F)c3)n2)c(OC)c1
InChIKey: XCEDFZFYFQZOMX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 629.73, ALogP 7.59, HBA 9, HBD 1, PSA 98.28, QED 0.16
Compound (SMILES): Cc1nn(Cc2ccccc2)c(=O)c2ncn3nc(-c4ccccc4)cc3c12
InChIKey: SGZFBLCNGYGISG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 104.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 367.41, ALogP 3.46, HBA 6, HBD 0, PSA 65.08, QED 0.49
Compound (SMILES): CN(C)[C@@H](Cc1ccc(O)cc1)CN(C)[C@H](CNCc1ccccc1)Cc1ccc(O)cc1
InChIKey: MJDQOGYOQPSRQW-UIOOFZCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 447.62, ALogP 3.9, HBA 5, HBD 3, PSA 58.97, QED 0.39
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)C[C@@H](N)Cc1ccc(O)cc1
InChIKey: PKWXVYYHOWGAIK-ZEQRLZLVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 35616 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.57, ALogP 3.3, HBA 5, HBD 4, PSA 81.75, QED 0.38
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccc(Cl)cc1
InChIKey: RNLQMKBRFVLIFI-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1cc(F)cc(F)c1
InChIKey: NSPRGGACWOZIMQ-OQKWZONESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 2.75, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): CO/N=C(/CCN1CCN(c2ccccn2)CC1)c1cccc(C)c1
InChIKey: JGJKGZVAKNHAAR-QOCHGBHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 2.95, HBA 5, HBD 0, PSA 40.96, QED 0.6
Compound (SMILES): CO/N=C(\CCN1CCN(c2ccccn2)CC1)c1cccc(C#N)c1
InChIKey: LUUFOYDIFHDVPM-FCDQGJHFSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.44, ALogP 2.52, HBA 6, HBD 0, PSA 64.75, QED 0.59
Compound (SMILES): CC(C)[C@@H](NCC(=O)O)C(=O)NC1(C(=O)NCc2ccc(C(=N)N)cc2)Cc2ccc3ccccc3c2C1
InChIKey: XSPHSWHLHARGRZ-MIJJZIGMSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 515.61, ALogP 2.09, HBA 5, HBD 6, PSA 157.4, QED 0.18
Compound (SMILES): N=C1S/C(=C\c2ccc(-c3ccc(O)c(C(=O)O)c3)o2)C(=O)N1c1nccs1
InChIKey: RJZWEPFYPQHKQE-PUOZGBORSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 413.44, ALogP 3.86, HBA 8, HBD 3, PSA 127.72, QED 0.55
Compound (SMILES): O=C(O)C1=NN(c2ccc(S(=O)(=O)O)cc2)/C(=N\c2nc3ccccc3s2)C1
InChIKey: WVHHDPGQZGEEGP-CYVLTUHYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 416.44, ALogP 2.92, HBA 7, HBD 2, PSA 132.52, QED 0.62
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)C[C@H](Cc1ccc(O)cc1)NC
InChIKey: CBQDJCWRXKZKCZ-DQEYMECFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 10215 nM (pChEMBL 4.989999771118164)
Descriptors: MW 433.6, ALogP 3.56, HBA 5, HBD 4, PSA 67.76, QED 0.35
Compound (SMILES): CNC[C@H](Cc1ccc(O)cc1)N(Cc1ccccc1)C[C@H](Cc1ccc(O)cc1)N(C)C
InChIKey: FYEYAZGONQVOOC-UIOOFZCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDE from delta opioid receptor
Measurement: IC50 = 56703 nM (pChEMBL 4.25)
Descriptors: MW 447.62, ALogP 3.9, HBA 5, HBD 3, PSA 58.97, QED 0.39
Compound (SMILES): Cc1c(C(=O)O)cccc1-n1c(C)cc(/C=N/Nc2ccc([N+](=O)[O-])cn2)c1C
InChIKey: SMYYOGPOSZLIIW-LSHDLFTRSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 50155 nM (pChEMBL 4.300000190734863)
Descriptors: MW 393.4, ALogP 3.85, HBA 7, HBD 2, PSA 122.65, QED 0.37
Compound (SMILES): Cc1cc(C)cc(/C(CCN2CCN(c3ccccn3)CC2)=N/O)c1
InChIKey: YIDRYULBPCZKFJ-ZBJSNUHESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 3.09, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): CC1=NN(c2ccc(Cl)c(C(=O)O)c2)C(=O)/C1=C\c1ccc(C(C)C)cc1
InChIKey: UVJAUFAPWQEHBT-YVLHZVERSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 382.85, ALogP 4.97, HBA 3, HBD 1, PSA 69.97, QED 0.76
Compound (SMILES): CC1=C(C#N)C(=O)NC(=O)/C1=C\c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: WKDDBZZRMADIHU-ZSOIEALJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 383.39, ALogP 1.47, HBA 6, HBD 2, PSA 143.26, QED 0.61
Compound (SMILES): O=S(=O)(c1ccc(Br)cc1)N1CCCc2ccccc21
InChIKey: NNXXNQBMJZSBPH-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 352.25, ALogP 3.59, HBA 2, HBD 0, PSA 37.38, QED 0.83
Compound (SMILES): COc1ccc(OC)c(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
InChIKey: KRTUJRKFKLHMBT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 568.68, ALogP 5.94, HBA 9, HBD 1, PSA 92.29, QED 0.28
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccc2ccccc2c1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: INKLMMQBCKFZMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 558.69, ALogP 7.08, HBA 7, HBD 1, PSA 73.83, QED 0.24
Compound (SMILES): Cc1cccc(C)c1OC(=O)N(c1ccc(-c2ccccc2)cc1)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
InChIKey: DXMWOOBCASSUSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 584.72, ALogP 7.59, HBA 7, HBD 1, PSA 73.83, QED 0.21
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)cc1
InChIKey: WNZAIUIEXCYTCY-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 215.25, ALogP 2.79, HBA 2, HBD 1, PSA 42.23, QED 0.84
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: VRICTBBEBNNBAS-LVZFUZTISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.47, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): O/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1
InChIKey: VRICTBBEBNNBAS-JZJYNLBNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.47, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): O/N=C(\CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl
InChIKey: KBMINQNYZIHTHF-HEHNFIMWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1
InChIKey: SWVOLMFAZXVBNL-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 331.35, ALogP 2.62, HBA 6, HBD 0, PSA 113.96, QED 0.63
Compound (SMILES): NCCCn1c2c(c3ccccc3c1=O)C(=O)c1ccccc1-2
InChIKey: JWMIPWLLAVVHDH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human RXRalpha activity expressed in COS1 cells after 12 hrs by RXRE-luciferase reporter gene assay
Measurement: EC50 = 8660 nM (pChEMBL 5.059999942779541)
Descriptors: MW 304.35, ALogP 2.56, HBA 4, HBD 1, PSA 65.09, QED 0.63
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2(NC(=O)[C@@H](Cc3ccccc3)NCC(=O)O)Cc3ccccc3C2)cc1
InChIKey: KPDDLHXHMWGSFN-XMMPIXPASA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human aPC
Measurement: IC50 = 11250 nM (pChEMBL 4.949999809265137)
Descriptors: MW 513.6, ALogP 1.53, HBA 5, HBD 6, PSA 157.4, QED 0.17
Compound (SMILES): O=C(O)c1cc(Cl)ccc1-c1ccc(/C=c2\sc3nc(=O)c4c5c(sc4n3c2=O)CCCC5)o1
InChIKey: GMZMCGWDPXYCHY-ZDLGFXPLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Binding affinity to Anthrax lethal factor
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 510.98, ALogP 4.37, HBA 8, HBD 1, PSA 101.88, QED 0.39
Compound (SMILES): O=C(O)c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc(Br)cc4C(=O)O)o3)C2=O)c1
InChIKey: CDPPDRJSGHLYJL-YVLHZVERSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by microplate assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 549.26, ALogP 5.45, HBA 5, HBD 2, PSA 120.41, QED 0.41
Compound (SMILES): O=C(O)c1cc(/C=N/c2ccc(S(=O)(=O)NC3NC=CS3)cc2)c2c(c1)COCO2
InChIKey: ZOKYADHWUHIRCQ-ZVBGSRNCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 447.49, ALogP 2.37, HBA 8, HBD 3, PSA 126.32, QED 0.58
Compound (SMILES): O=C1NN(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc(C(=O)O)cc2)o1
InChIKey: CWGRXFKQAMAUHJ-BOPFTXTBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Anthrax lethal factor activity by HPLC assay
Measurement: IC50 = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 408.8, ALogP 3.76, HBA 4, HBD 2, PSA 99.85, QED 0.51
Compound (SMILES): NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
InChIKey: SPKAVCGLKJPFLA-HOTGVXAUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain homogenate
Measurement: IC50 = 6039 nM (pChEMBL 5.21999979019165)
Descriptors: MW 315.42, ALogP 1.13, HBA 5, HBD 5, PSA 104.53, QED 0.5
Compound (SMILES): Cc1ccc(C)n1-c1ccc(O)c(C(=O)O)c1
InChIKey: LBDOGIZEEBHJSE-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Inhibition Assay: Primary screening was performed using PKM2 in the presence of FBP. Compounds were chosen as potential "hits" if the compound demonstrated inhibition of PKM2 activity greater than 50%. Activity was measured by monitoring the concentration of NADH. Pyruvate, produced by the enzymatic activity of pyruvate kinase, is converted into lactate by lactate dehydrogenase, which requires the consumption of NADH (NADH→NAD+). Thus, the activity of PKM2 was indirectly measured by monitoring the consumption of NADH through fluorescence assays. Additionally, the activity of the PKM2 enzyme was directly monitored by measuring the production of ATP, as ATP is produced when phosphoenolpyruvate is converted to pyruvate by PKM2.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 231.25, ALogP 2.5, HBA 3, HBD 2, PSA 62.46, QED 0.83
Compound (SMILES): Cc1ccc(C)n1-c1ccc(Cl)cc1C(=O)O
InChIKey: ZUNYXBKRXNVRLI-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4immunitygroup A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22736
Assay: PUBCHEM_BIOASSAY: Fluorescence Polarization Dose Response Assay for TR3-Based Bcl-B Inhibitors. (Class of assay: confirmatory) [Related pubchem assays: 1240, 748, 432 ]
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 249.7, ALogP 3.45, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): Cc1ccc(C)n1-c1ccc(C(=O)O)c(Cl)c1
InChIKey: LNAUEAGSVLKUBO-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 81500 nM (pChEMBL 4.090000152587891)
Descriptors: MW 249.7, ALogP 3.45, HBA 2, HBD 1, PSA 42.23, QED 0.89
Compound (SMILES): O/N=C(/CCN1CCN(c2ccccn2)CC1)c1ccccc1Cl
InChIKey: KBMINQNYZIHTHF-FXBPSFAMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 344.85, ALogP 3.13, HBA 5, HBD 1, PSA 51.96, QED 0.51
Compound (SMILES): Cc1ccccc1/C(CCN1CCN(c2ccccn2)CC1)=N/O
InChIKey: SEFAOKXNXNIXTJ-DYTRJAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.78, HBA 5, HBD 1, PSA 51.96, QED 0.52
Compound (SMILES): Cc1ccccc1/C(CCN1CCN(c2ccccn2)CC1)=N\O
InChIKey: SEFAOKXNXNIXTJ-UZYVYHOESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human recombinant D2 receptor expressed in HEK293 cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.43, ALogP 2.78, HBA 5, HBD 1, PSA 51.96, QED 0.52