lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)cc21
InChIKey: NRXPAGSYBBHCEW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1cc(F)cc(F)c1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: XWODTYJWLAAROK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 552.58, ALogP 4.01, HBA 7, HBD 2, PSA 118.18, QED 0.19
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3cc(F)cc(F)c3)C(=O)C(=O)O)ccc21
InChIKey: YQAXDHLSWUXESO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a using S-2222 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 524.52, ALogP 3.53, HBA 6, HBD 3, PSA 129.18, QED 0.24
Compound (SMILES): Cc1ccc2c(=O)[nH]cnc2c1
InChIKey: APPHSAIPZPYEGB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHEK1
Measurement: Ki = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 160.18, ALogP 1.23, HBA 2, HBD 1, PSA 45.75, QED 0.63
Compound (SMILES): O=c1[nH]cnc2c(Cl)cccc12
InChIKey: JWLJDRWZFALRKE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P36507
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K2
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 180.59, ALogP 1.58, HBA 2, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cccc5[nH]ncc45)nc3s2)CC1
InChIKey: GVKWJWXRSWROJM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 513.65, ALogP 2.15, HBA 9, HBD 1, PSA 107.55, QED 0.43
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3o2)CC1
InChIKey: BHHHVZLVHGUWMT-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 497.58, ALogP 1.68, HBA 9, HBD 1, PSA 120.69, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIKey: WPLCPVNQQBBJBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.62, ALogP 0.64, HBA 11, HBD 1, PSA 130.67, QED 0.54
Compound (SMILES): c1cc(-c2nc(N3CCOCC3)c3ccsc3n2)c2cn[nH]c2c1
InChIKey: JFOPZQXMAMQTAU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 337.41, ALogP 3.07, HBA 6, HBD 1, PSA 66.93, QED 0.61
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3ccsc3n2)cn1
InChIKey: LUFNUCYFEYGYNM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 314.37, ALogP 1.57, HBA 8, HBD 1, PSA 90.05, QED 0.77
Compound (SMILES): CN1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIKey: DFIFOYFVGAPUQY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.55, ALogP 1.31, HBA 10, HBD 1, PSA 96.53, QED 0.66
Compound (SMILES): Nc1ncc(-c2nc(N3CCOCC3)c3cc(CC4CCN(CC(F)(F)F)CC4)sc3n2)cn1
InChIKey: GZKSPEYDIKJFSB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 493.56, ALogP 3.38, HBA 9, HBD 1, PSA 93.29, QED 0.58
Compound (SMILES): CS(=O)(=O)N1CCC(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIKey: YPCRAWCMULBAMO-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 489.63, ALogP 1.78, HBA 10, HBD 1, PSA 127.43, QED 0.57
Compound (SMILES): CS(=O)(=O)C1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIKey: KLXMMRLIIXNDSN-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 489.63, ALogP 1.58, HBA 11, HBD 1, PSA 127.43, QED 0.56
Compound (SMILES): CN(Cc1cc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc2s1)S(C)(=O)=O
InChIKey: BAJNVJRCNAMUSU-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 435.54, ALogP 0.96, HBA 10, HBD 1, PSA 127.43, QED 0.62
Compound (SMILES): CN(C)C(=O)N1CCN(Cc2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)CC1
InChIKey: FJDUBAONUKWCOM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 483.6, ALogP 1.37, HBA 10, HBD 1, PSA 116.84, QED 0.59
Compound (SMILES): CS(=O)(=O)c1cccc(-c2cc3c(N4CCOCC4)nc(-c4cnc(N)nc4)nc3s2)c1
InChIKey: DKDKIXVBAAAELK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 468.56, ALogP 2.64, HBA 10, HBD 1, PSA 124.19, QED 0.48
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(-c3ccn[nH]3)cc1OCC2)c1ccccc1Cl
InChIKey: VYNINSZPZUFHMR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 435.94, ALogP 5.67, HBA 4, HBD 1, PSA 58.22, QED 0.45
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(C#N)cc1OCC2)c1ccccc1Cl
InChIKey: NEURHCWUQZJZMV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 394.88, ALogP 5.15, HBA 4, HBD 0, PSA 53.33, QED 0.6
Compound (SMILES): CCNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
InChIKey: YXSLRNXUGAGODX-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 440.95, ALogP 5.03, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CNCc1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccccc3Cl)sc1-2
InChIKey: QMGNUWHIFFIHFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 412.94, ALogP 5, HBA 4, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(C(=O)NCCN)cc1OCC2)c1ccccc1Cl
InChIKey: AGBCEEMKXSBQLG-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 455.97, ALogP 3.97, HBA 5, HBD 2, PSA 84.66, QED 0.61
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(-c3cccc(CC(=O)O)c3)cc1OCC2)c1ccccc1Cl
InChIKey: IPZWQWPYSINDFL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 504.01, ALogP 6.57, HBA 4, HBD 1, PSA 66.84, QED 0.33
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1ccc(-c3cccc(CN)c3)cc1OCC2)c1ccccc1Cl
InChIKey: FLLMCUUTHPFAPF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 643 nM (pChEMBL 6.190000057220459)
Descriptors: MW 475.01, ALogP 6.41, HBA 4, HBD 1, PSA 55.56, QED 0.37
Compound (SMILES): Cl.O=S(=O)(c1cc(F)cc(Cl)c1)c1ccc2c(c1)O[C@H]1CNCC[C@@H]21
InChIKey: NCJBYKFTXJNIDL-NBLXOJGSSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 367.83, ALogP 3.15, HBA 4, HBD 1, PSA 55.4, QED 0.89
Compound (SMILES): Cl.O=S(=O)(c1ccc2c(c1)O[C@H]1CNCC[C@@H]21)c1cccc(Cl)c1Cl
InChIKey: QFKFWVFVZSODOD-NXCSSKFKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 384.28, ALogP 3.66, HBA 4, HBD 1, PSA 55.4, QED 0.86
Compound (SMILES): CC(C)Oc1cc(F)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: ZNYPAEXHVGVPSK-MKSBGGEFSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 391.46, ALogP 3.28, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): CC(C)Oc1cccc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1F.Cl
InChIKey: HNXQDVJTZLXKCZ-NKGQWRHHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 391.46, ALogP 3.28, HBA 5, HBD 1, PSA 64.63, QED 0.87
Compound (SMILES): COc1cc(OC(C)C)cc(S(=O)(=O)c2ccc3c(c2)O[C@H]2CNCC[C@@H]32)c1.Cl
InChIKey: IKXSPLZKOZXPFB-RQBPZYBGSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human recombinant 5HT6 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 403.5, ALogP 3.15, HBA 6, HBD 1, PSA 73.86, QED 0.83
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ccncc3)c2c1
InChIKey: WIPFOPZHWMUVDU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 334.38, ALogP 3.21, HBA 5, HBD 2, PSA 83.92, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3cccnc3)c2c1
InChIKey: YXCQTGMZPHHUAT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 334.38, ALogP 3.21, HBA 5, HBD 2, PSA 83.92, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ccccn3)c2c1
InChIKey: VPLAJHSHSVVJEM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 334.38, ALogP 3.21, HBA 5, HBD 2, PSA 83.92, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ccnc(F)c3)c2c1
InChIKey: SPTLTOMHDUZGDO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Reversible inhibition of CYP3A4
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 352.37, ALogP 3.35, HBA 5, HBD 2, PSA 83.92, QED 0.55
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3ncco3)c2c1
InChIKey: VKSDHNUDPMJHKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 324.34, ALogP 2.81, HBA 6, HBD 2, PSA 97.06, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3cncn3C)c2c1
InChIKey: LFZMKXMCRKNUCL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 337.38, ALogP 2.55, HBA 6, HBD 2, PSA 88.85, QED 0.6
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(O)c3cncs3)c2c1
InChIKey: VOUAUMKVLOMARH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 340.41, ALogP 3.27, HBA 6, HBD 2, PSA 83.92, QED 0.6
Compound (SMILES): Cl.O=S(=O)(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cncc2ccccc12
InChIKey: INLUTKNMRYVVOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 2757 nM (pChEMBL 5.559999942779541)
Descriptors: MW 444.99, ALogP 3.38, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccccc2c1
InChIKey: JLSXIJHDKCHJSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccc(Cl)cc2c1
InChIKey: SMXXXLGQCNKWRP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 493.46, ALogP 4.42, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2ncccc2c1
InChIKey: XNSALGTWJGHAFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 397 nM (pChEMBL 6.400000095367432)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2cccnc12
InChIKey: YYLYPOWTIFFVDY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 3765 nM (pChEMBL 5.420000076293945)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2c1
InChIKey: PQSOXHVNKAAMLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2ncccc2c1
InChIKey: UZSSSWLPDKFKAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 1535 nM (pChEMBL 5.809999942779541)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc2cccnc2c1
InChIKey: FVVNYMXJFRPWJF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 1725 nM (pChEMBL 5.760000228881836)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cncc2ccccc12
InChIKey: ZJCIDSKJOSUSGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 459.02, ALogP 3.77, HBA 5, HBD 1, PSA 65.54, QED 0.52
Compound (SMILES): Cl.O=S(=O)(NCCCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2c1
InChIKey: QSJQZOLYLRFYTC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 473.04, ALogP 4.16, HBA 5, HBD 1, PSA 65.54, QED 0.47
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1cccc2ccccc12
InChIKey: SREBUNVCUQHAKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 458.03, ALogP 4.37, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): Cl.O=S(=O)(NCCCCN1CCN(c2cccc(Cl)c2)CC1)c1ccc2ccccc2c1
InChIKey: WTIHYOBUVMXHGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 458.03, ALogP 4.37, HBA 4, HBD 1, PSA 52.65, QED 0.51
Compound (SMILES): Cl.O=S(=O)(c1cnc2ccccc2c1)N1CCC(CN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: QIXBEGLTICIIGN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 6004 nM (pChEMBL 5.21999979019165)
Descriptors: MW 485.05, ALogP 4.11, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cl.O=S(=O)(c1ccc2cccnc2c1)N1CCC(CN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: YEPUYILWQGJZFK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 761 nM (pChEMBL 6.119999885559082)
Descriptors: MW 485.05, ALogP 4.11, HBA 5, HBD 0, PSA 56.75, QED 0.55
Compound (SMILES): Cl.O=S(=O)(c1cnc2ccccc2c1)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: WFKBOCAEHOSSPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): Cl.O=S(=O)(c1cncc2ccccc12)N1CCC(CCN2CCN(c3ccc(Cl)cc3)CC2)CC1
InChIKey: FUMFBOOKIXYDBC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]Ketanserin from rat cortex 5-HT2A receptor by liquid scintillation counter
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 499.08, ALogP 4.5, HBA 5, HBD 0, PSA 56.75, QED 0.5
Compound (SMILES): Cl.O=S(=O)(NCCCN1CCN(c2cccc(Cl)c2)CC1)c1cnc2ccccc2c1
InChIKey: GDDICSVYUBWJPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 5043 nM (pChEMBL 5.300000190734863)
Descriptors: MW 444.99, ALogP 3.38, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): Cl.O=S(=O)(NCCCN1CCN(c2ccc(Cl)cc2)CC1)c1cnc2ccccc2c1
InChIKey: KADLEQKKGOVULA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human full length cloned 5HT6 receptor expressed in human HEK293 cells by liquid scintillation counter
Measurement: Ki = 6548 nM (pChEMBL 5.179999828338623)
Descriptors: MW 444.99, ALogP 3.38, HBA 5, HBD 1, PSA 65.54, QED 0.57
Compound (SMILES): CC(C)c1ccc(NC(=O)C(c2ccccc2)N(C)C(=O)Cc2c[nH]c3ccccc23)cc1
InChIKey: PQAYCXMQTUEDRD-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.56, ALogP 5.67, HBA 2, HBD 2, PSA 65.2, QED 0.39
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3cc(F)ccc3c2CC(=O)O)c1
InChIKey: SZQLJRUPQGEKLC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human platelets preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 312.3, ALogP 2.87, HBA 3, HBD 2, PSA 83.05, QED 0.73
Compound (SMILES): COc1ccc2c(CC(=O)O)c(C(=O)c3cc(C)ccn3)[nH]c2c1
InChIKey: BVLDTQOJHAZUMB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human platelets preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.34, ALogP 2.74, HBA 4, HBD 2, PSA 92.28, QED 0.7
Compound (SMILES): CCc1ccc2c(CC(=O)O)c(C(=O)c3cc(C)ccn3)[nH]c2c1
InChIKey: PUNPGZCYHPEVOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human platelets preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 322.36, ALogP 3.29, HBA 3, HBD 2, PSA 83.05, QED 0.71
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3ccc(C(C)(C)C)cc3c2CC(=O)O)c1
InChIKey: PWSNKQDYXDTFKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human platelets preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.42, ALogP 4.03, HBA 3, HBD 2, PSA 83.05, QED 0.7
Compound (SMILES): CCc1ccc2[nH]c(C(=O)c3cc(C)ccn3)c(CC(=O)O)c2c1
InChIKey: FTJUWQKJMWEILQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human platelets preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 322.36, ALogP 3.29, HBA 3, HBD 2, PSA 83.05, QED 0.71
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIKey: XAVZMVCQMPSHMP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human platelets preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 378.31, ALogP 3.63, HBA 4, HBD 2, PSA 92.28, QED 0.66
Compound (SMILES): CCc1ccnc(C(=O)c2[nH]c3ccc(OC(F)(F)F)cc3c2CC(=O)O)c1
InChIKey: JXSPPEWQPDAQFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human platelets preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.33, ALogP 3.88, HBA 4, HBD 2, PSA 92.28, QED 0.62
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3cc(Cl)c(F)cc3c2CC(=O)O)c1
InChIKey: XXXVGINRZSHYHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human platelets preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 65.9 nM (pChEMBL 7.179999828338623)
Descriptors: MW 346.75, ALogP 3.52, HBA 3, HBD 2, PSA 83.05, QED 0.71
Compound (SMILES): Cc1ccnc(C(=O)c2[nH]c3ccc(F)cc3c2CC(=O)O)c1
InChIKey: DNIKRHXQZCTYOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human platelets preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 312.3, ALogP 2.87, HBA 3, HBD 2, PSA 83.05, QED 0.73
Compound (SMILES): COc1ccc2[nH]c(C(=O)c3cc(C)ccn3)c(CC(=O)O)c2c1
InChIKey: SCECXPYERIUNDX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human platelets preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 324.34, ALogP 2.74, HBA 4, HBD 2, PSA 92.28, QED 0.7
Compound (SMILES): CCc1cc(C(=O)c2[nH]c3cc(Cl)ccc3c2CC(=O)O)ncc1Cl
InChIKey: GRTNJTOOCDMMEK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human platelets preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 377.23, ALogP 4.29, HBA 3, HBD 2, PSA 83.05, QED 0.65
Compound (SMILES): O=C(O)Cc1c(C(=O)c2cc3c(cn2)CCCC3)[nH]c2cc(Cl)ccc12
InChIKey: CKTUGDQFDNCZCX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human platelets preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.82, ALogP 3.95, HBA 3, HBD 2, PSA 83.05, QED 0.68
Compound (SMILES): CCOc1cnc(C(=O)c2[nH]c3cc(Cl)ccc3c2CC(=O)O)cc1CC
InChIKey: FMIMEKPJOIWECI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1-mediated TXB2 production in human platelets preincubated for 20 mins prior A23187 stimulation measured after 15 mins by RIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.84, ALogP 4.04, HBA 4, HBD 2, PSA 92.28, QED 0.6
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1cc(C(N)=O)ccc1OCC2)c1ccccc1Cl
InChIKey: TWWGZSNNLULNGQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 412.9, ALogP 4.38, HBA 4, HBD 1, PSA 72.63, QED 0.69
Compound (SMILES): CCNC(=O)c1ccc2c(c1)-c1sc(C(=O)N(C)c3ccccc3Cl)cc1CCO2
InChIKey: UNOKQMHGASWYJJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 440.95, ALogP 5.03, HBA 4, HBD 1, PSA 58.64, QED 0.62
Compound (SMILES): CN(C(=O)c1cc2c(s1)-c1cc(C#N)ccc1OCC2)c1ccccc1Cl
InChIKey: APBMXQOKSKYMHJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 394.88, ALogP 5.15, HBA 4, HBD 0, PSA 53.33, QED 0.6
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3ccc(C(=O)N4CCN(C)CC4)cc3Cl)sc1-2
InChIKey: TVUWQOATJJJPPP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 553.08, ALogP 4.03, HBA 6, HBD 1, PSA 82.19, QED 0.53
Compound (SMILES): CNC(=O)c1ccc2c(c1)OCCc1cc(C(=O)N(C)c3cc(C(=O)N4CCN(C)CC4)ccc3Cl)sc1-2
InChIKey: RTSUQDYFRYXJIZ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Apparent binding affinity to PI3Kbeta using PIP3 as substrate after 30 mins by fluorescence polarization assay
Measurement: Ki = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 553.08, ALogP 4.03, HBA 6, HBD 1, PSA 82.19, QED 0.53
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)NCC(N)=O)NC1=O
InChIKey: PAQSLHOSTWBBHL-XTMBZNHYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Non-competitive inhibition of human aurora-A using kemptide as a substrate by double reciprocal plot analysis
Measurement: Ki = 31500 nM (pChEMBL 4.5)
Descriptors: MW 1118.36
Compound (SMILES): OCCc1ccc(O)c(O)c1
InChIKey: JUUBCHWRXWPFFH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 154.16, ALogP 0.63, HBA 3, HBD 3, PSA 60.69, QED 0.55
Compound (SMILES): COc1ccc(C(O)c2c3cc(OC)cc(C)c3nc3[nH]nc(C)c23)cc1
InChIKey: NJVOBGWGMQUPTG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 363.42, ALogP 3.83, HBA 5, HBD 2, PSA 80.26, QED 0.58
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(C#N)c3ccccc3)c2c1
InChIKey: PRIVQPMFDOJWFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 342.4, ALogP 4.39, HBA 4, HBD 1, PSA 74.59, QED 0.6
Compound (SMILES): COc1ccc(C(C#N)c2c3cc(OC)cc(C)c3nc3[nH]nc(C)c23)cc1
InChIKey: YAGLFTIBFQFZJH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 372.43, ALogP 4.4, HBA 5, HBD 1, PSA 83.82, QED 0.57
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(C)(O)c3ccncc3)c2c1
InChIKey: DACGLYAGZQBCCE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 348.41, ALogP 3.39, HBA 5, HBD 2, PSA 83.92, QED 0.59
Compound (SMILES): COc1cc(C)c2nc3[nH]nc(C)c3c(C(F)c3ccncc3)c2c1
InChIKey: KPCVLACNFAKGBK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 336.37, ALogP 4.19, HBA 4, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3ccncc3)c3c(C)n[nH]c3nc12
InChIKey: CPFAZCJKWPHSEL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 338.8, ALogP 3.86, HBA 4, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3cccnc3)c3c(C)n[nH]c3nc12
InChIKey: HYMHPKUKPVAHSK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 338.8, ALogP 3.86, HBA 4, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3ccccn3)c3c(C)n[nH]c3nc12
InChIKey: OUEWVUKWTPRXNZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 338.8, ALogP 3.86, HBA 4, HBD 2, PSA 74.69, QED 0.58
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3ccnc(F)c3)c3c(C)n[nH]c3nc12
InChIKey: AVRCXDPCPXUSED-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.79, ALogP 4, HBA 4, HBD 2, PSA 74.69, QED 0.53
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3ncco3)c3c(C)n[nH]c3nc12
InChIKey: MTYKIQDYUJLUDE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 328.76, ALogP 3.45, HBA 5, HBD 2, PSA 87.83, QED 0.59
Compound (SMILES): Cc1cc(Cl)cc2c(C(O)c3cncn3C)c3c(C)n[nH]c3nc12
InChIKey: SZMWOWPIZBQHLK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 341.8, ALogP 3.2, HBA 5, HBD 2, PSA 79.62, QED 0.59
Compound (SMILES): Cc1ncc(C(O)c2c3cc(Cl)cc(C)c3nc3[nH]nc(C)c23)cn1
InChIKey: BSQBUOMKYFGDQP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Time dependent inhibition of CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 353.81, ALogP 3.56, HBA 5, HBD 2, PSA 87.58, QED 0.57
Compound (SMILES): O=S1(=O)c2ccccc2-c2ccc(N3CCN4CCC3CC4)cc21
InChIKey: YACBGDSMMTUWNX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]methyllylcaconitine from alpha7 nAChR in rat brain
Measurement: Ki = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 340.45, ALogP 2.78, HBA 4, HBD 0, PSA 40.62, QED 0.68
Compound (SMILES): CN1CC2CN(c3ccc4oc5ccccc5c(=O)c4c3)CC2C1
InChIKey: WUJHMDPPANTBTQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at human recombinant alpha7 nAChR expressed in xenopus oocytes by patch clamp assay
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 320.39, ALogP 2.94, HBA 4, HBD 0, PSA 36.69, QED 0.65
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1ccc(-c3cnc4nnn(Cc5ccc6ncccc6c5)c4n3)cc12
InChIKey: AWRXYFXRLWUVLZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr by Western blot analysis
Measurement: IC50 = 4770 nM (pChEMBL 5.320000171661377)
Descriptors: MW 476.54, ALogP 3.4, HBA 8, HBD 1, PSA 101.72, QED 0.43
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1ccc(-c3ccc4[n+](n3)C(Cc3ccc5ncccc5c3)N=N4)cc12
InChIKey: UAFPVGUXKGSOEA-UHFFFAOYSA-O
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr by Western blot analysis
Measurement: IC50 = 5320 nM (pChEMBL 5.269999980926514)
Descriptors: MW 476.56, ALogP 4.34, HBA 6, HBD 1, PSA 86.72, QED 0.45
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1cc(-c3cnc4nnn(Cc5ccc6ncccc6c5)c4n3)ccc12
InChIKey: YKZQVXVLUAOUFL-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr by Western blot analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 476.54, ALogP 3.4, HBA 8, HBD 1, PSA 101.72, QED 0.43
Compound (SMILES): CN1CCC2(CC1)C(=O)Nc1cc(-c3ccc4[n+](n3)C(Cc3ccc5ncccc5c3)N=N4)ccc12
InChIKey: XQTFNQPIARMNIH-UHFFFAOYSA-O
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met phosphorylation in human MKN45 cells after 1 hr by Western blot analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 476.56, ALogP 4.34, HBA 6, HBD 1, PSA 86.72, QED 0.45
Compound (SMILES): O=Cc1cn2c3c1ccc1c4ccccc4n(c13)CCCC2
InChIKey: WLPJPVKABBJIAP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human recombinant His6-tagged PIM3 expressed in Sf21 cells using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 288.35, ALogP 4.36, HBA 3, HBD 0, PSA 26.93, QED 0.48
Compound (SMILES): [N-]=[N+]=NCCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21
InChIKey: HGQQNLINMKPHMU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human recombinant His6-tagged PIM3 expressed in Sf21 cells using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 331.38, ALogP 5.18, HBA 3, HBD 1, PSA 86.55, QED 0.17
Compound (SMILES): O=Cc1c[nH]c2c1ccc1c3ccccc3n(CCCCn3cc(CO)nn3)c12
InChIKey: LEKFNUHVYFCLDC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of human recombinant His6-tagged PIM3 expressed in Sf21 cells using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 387.44, ALogP 3.65, HBA 6, HBD 2, PSA 88.73, QED 0.33
Compound (SMILES): Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(Cl)cc3)C2)c(C)c1Cl
InChIKey: VMRAHOINNVRMNQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGE2 formation preincubated for 10 mins by ELISA
Measurement: IC50 = 87710 nM (pChEMBL 4.059999942779541)
Descriptors: MW 490.41, ALogP 5.32, HBA 5, HBD 2, PSA 95.99, QED 0.52
Compound (SMILES): Cc1cc(O)c(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3O)C2)c(C)c1Cl
InChIKey: WXEFPXUPLWBEIJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX2 assessed as PGE2 formation preincubated for 10 mins by ELISA
Measurement: IC50 = 88210 nM (pChEMBL 4.050000190734863)
Descriptors: MW 471.97, ALogP 4.37, HBA 6, HBD 3, PSA 116.22, QED 0.52
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)OCc1ccccc1)C(=O)N[C@H](/C=N/NC(N)=O)Cc1ccccc1
InChIKey: XBDWQYNPVXGUGR-SVUPZLFOSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 609.73, ALogP 1.46, HBA 7, HBD 8, PSA 225.91, QED 0.06
Compound (SMILES): O=C(O)c1cccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)c1
InChIKey: YBNHIXIOLBFOOE-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 = 1113 nM (pChEMBL 5.949999809265137)
Descriptors: MW 443.43, ALogP 4.91, HBA 5, HBD 1, PSA 75.55, QED 0.6
Compound (SMILES): O=C(O)c1ccc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)cc1
InChIKey: HRSJBLDLFPWRTI-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 443.43, ALogP 4.91, HBA 5, HBD 1, PSA 75.55, QED 0.6
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nn2)c1
InChIKey: XGHDTBDQWBFYFO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 444.41, ALogP 4.3, HBA 6, HBD 1, PSA 88.44, QED 0.63
Compound (SMILES): O=C(O)c1cncc(-c2ccc(N3CCC(Oc4ccccc4Cl)CC3)nn2)c1
InChIKey: NLBGEDDHWGMKDG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in human HepG2 cells assessed as conversion of [14C]stearic acid to [14C]oleic acid
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.86, ALogP 3.94, HBA 6, HBD 1, PSA 88.44, QED 0.68
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4c(F)cc(F)cc4F)n([C@H]4CCOC4)c3n2)CC1
InChIKey: IBGLGMOPHJQDJB-IHRRRGAJSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of hexa-His-tagged JNK2 expressed in baculoviral system using GST-tagged cJun as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 448.45, ALogP 3.66, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): CC(C)Nc1ncc2nc(Nc3c(F)cccc3F)n([C@H]3CC[C@@H](O)CC3)c2n1
InChIKey: SFDUUFDVJHFBRB-BETUJISGSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 402.45, ALogP 4.14, HBA 7, HBD 3, PSA 87.89, QED 0.59
Compound (SMILES): CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CC[C@@H](C(N)=O)CC3)c2n1
InChIKey: VYOMWAWIBCGOKB-BJHJDKERSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 447.47, ALogP 4.02, HBA 7, HBD 3, PSA 110.75, QED 0.53
Compound (SMILES): CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CC[C@@H](C(=O)NC4CC4)CC3)c2n1
InChIKey: JEHSPMHADICABR-AKAXFMLLSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 487.53, ALogP 4.82, HBA 7, HBD 3, PSA 96.76, QED 0.44
Compound (SMILES): CC(C)Nc1ncc2nc(Nc3c(F)cc(F)cc3F)n([C@H]3CC[C@@H](C(=O)N4CCOCC4)CC3)c2n1
InChIKey: CCDFASODNLEBEJ-WOVMCDHWSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 517.56, ALogP 4.4, HBA 8, HBD 2, PSA 97.2, QED 0.5
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCCC4)c3n2)CC1
InChIKey: INUQHONAOUHTRF-KOMQPUFPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 428.49, ALogP 4.68, HBA 7, HBD 3, PSA 87.89, QED 0.55
Compound (SMILES): O[C@H]1CC[C@H](Nc2ncc3nc(Nc4ccc(F)cc4F)n(C4CCOCC4)c3n2)CC1
InChIKey: SEENQGCHZHJXQG-KOMQPUFPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 444.49, ALogP 3.92, HBA 8, HBD 3, PSA 97.12, QED 0.55
Compound (SMILES): Fc1ccc(Nc2nc3cnc(C4CCOCC4)nc3n2C2CCCC2)c(F)c1
InChIKey: WHZAXCJJPMIQLO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha using myelin basic protein as substrate preincubated for 15 mins prior ATP addition measured after 60 mins by scintillation counting
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 399.45, ALogP 4.86, HBA 6, HBD 1, PSA 64.86, QED 0.68