lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(F)cc2)n[nH]1
InChIKey: POWHTVORLJYXLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 344.43, ALogP 3.81, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(Br)cc2)n[nH]1
InChIKey: MIQNWMJNRQADMN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 405.34, ALogP 4.43, HBA 3, HBD 2, PSA 61.02, QED 0.67
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccncc2)n[nH]1
InChIKey: DWJPLBZSCNLIAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 327.43, ALogP 3.07, HBA 4, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccc(C(F)(F)F)cc2)n[nH]1
InChIKey: AEZVYNVHNCDBQX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 394.44, ALogP 4.69, HBA 3, HBD 2, PSA 61.02, QED 0.67
Compound (SMILES): O=C(CCCCN1CCCCC1)Nc1cc(-c2ccco2)n[nH]1
InChIKey: MUFOLRMJGLDINZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 316.41, ALogP 3.26, HBA 4, HBD 2, PSA 74.16, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCC(C)CC3)[nH]n2)cc1
InChIKey: BRVURYNCYHYNFR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 370.5, ALogP 3.93, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCOCC3)[nH]n2)cc1
InChIKey: RPLWNHKGFXWLSL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 358.44, ALogP 2.53, HBA 5, HBD 2, PSA 79.48, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCNC(=O)C3)[nH]n2)cc1
InChIKey: XJQFQLWVHXSRMJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.44, ALogP 1.63, HBA 5, HBD 3, PSA 99.35, QED 0.61
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCC(C(N)=O)CC3)[nH]n2)cc1
InChIKey: QENDQZCSFXDDOX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 22240 nM (pChEMBL 4.650000095367432)
Descriptors: MW 399.5, ALogP 2.39, HBA 5, HBD 3, PSA 113.34, QED 0.56
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCCCC3)[nH]n2)cc1
InChIKey: LZQMVVGBOPZASC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 370.5, ALogP 4.07, HBA 4, HBD 2, PSA 70.25, QED 0.69
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCOCC3)[nH]n2)cc1
InChIKey: PNHTUMMCJLWVTR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 372.47, ALogP 2.92, HBA 5, HBD 2, PSA 79.48, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCCNCC3)[nH]n2)cc1
InChIKey: UTZCOSNAHHZOGH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 371.49, ALogP 2.49, HBA 5, HBD 3, PSA 82.28, QED 0.62
Compound (SMILES): COc1ccc(-c2cc(NC(=O)CCCCN3CCNC(=O)CC3)[nH]n2)cc1
InChIKey: VDQDOBJGSUGYMM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Agonist activity at rat alpha7 nAChR expressed in GH4C1 cells assessed as calcium influx measured every 1 sec for 1 min followed by every 30 secs for 10 mins by FLIPR assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 385.47, ALogP 2.02, HBA 5, HBD 3, PSA 99.35, QED 0.6
Compound (SMILES): O=C(c1ccc2[nH]ncc2c1Nc1ccc(I)cc1F)N1CC(O)C1
InChIKey: OPQRTAHIGADTMO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay
Measurement: IC50 = 4546 nM (pChEMBL 5.340000152587891)
Descriptors: MW 452.23, ALogP 2.87, HBA 4, HBD 3, PSA 81.25, QED 0.53
Compound (SMILES): O=C(NOCCO)c1ccc2cnsc2c1Nc1ccc(I)cc1F
InChIKey: RWZBARRAYNKEQD-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 473.27, ALogP 3.44, HBA 6, HBD 3, PSA 83.48, QED 0.29
Compound (SMILES): O=C(NOC[C@H](O)CO)c1ccc2cnsc2c1Nc1ccc(I)cc1F
InChIKey: FOOQXAKAICKOPK-LLVKDONJSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1-mediated ERK1 phosphorylation after 30 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503.29, ALogP 2.8, HBA 7, HBD 4, PSA 103.71, QED 0.29
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cccc5[nH]ccc45)nc(N4CCOCC4)c3n2)CC1
InChIKey: GZIXVTMNVRCJQG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 495.61, ALogP 1.79, HBA 8, HBD 1, PSA 99.07, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4ccc5[nH]ncc5c4)nc(N4CCOCC4)c3n2)CC1
InChIKey: JZVGZJYBRSZRPV-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 496.6, ALogP 1.19, HBA 9, HBD 1, PSA 111.96, QED 0.44
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4ccc5[nH]ccc5c4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OXRUWBFEUDVZGZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.61, ALogP 1.79, HBA 8, HBD 1, PSA 99.07, QED 0.45
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc5[nH]ccc5c4)nc(N4CCOCC4)c3n2)CC1
InChIKey: RHHVXWQSGJNNDR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 496.6, ALogP 1.19, HBA 9, HBD 1, PSA 111.96, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: VJUNWGUVXUKGBH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 514.61, ALogP 0.66, HBA 10, HBD 1, PSA 125.27, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4ccc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: FQEWTARJFOWACQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 472.58, ALogP 0.29, HBA 10, HBD 1, PSA 122.19, QED 0.56
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)c(C#N)c4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LISYFEYCTCKSIB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 497.59, ALogP 0.16, HBA 11, HBD 1, PSA 145.98, QED 0.52
Compound (SMILES): COc1ccc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: YUPVNUIHUHNTSY-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 4550 nM (pChEMBL 5.340000152587891)
Descriptors: MW 487.59, ALogP 0.71, HBA 10, HBD 0, PSA 105.4, QED 0.5
Compound (SMILES): COc1cncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)c1
InChIKey: PVYFRDULIUFXEQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 487.59, ALogP 0.71, HBA 10, HBD 0, PSA 105.4, QED 0.5
Compound (SMILES): Cc1ccncc1-c1cn2cc(CN3CCN(S(C)(=O)=O)CC3)nc2c(N2CCOCC2)n1
InChIKey: CIXFKNYNSYYWSH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 471.59, ALogP 1.01, HBA 9, HBD 0, PSA 96.17, QED 0.54
Compound (SMILES): Cc1ccc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: NAVNXMQAACIGMC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 471.59, ALogP 1.01, HBA 9, HBD 0, PSA 96.17, QED 0.54
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: OHKDVDMWRKFZRB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 2.34 nM (pChEMBL 8.630000114440918)
Descriptors: MW 473.56, ALogP -0.32, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cncnc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LNZJUUJPFOWGOR-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 458.55, ALogP 0.1, HBA 10, HBD 0, PSA 109.06, QED 0.53
Compound (SMILES): COc1ncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: ZEMADNZFJWOALN-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 488.57, ALogP 0.11, HBA 11, HBD 0, PSA 118.29, QED 0.47
Compound (SMILES): Cc1ncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: BOWQYWJYXVGKJG-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 472.58, ALogP 0.41, HBA 10, HBD 0, PSA 109.06, QED 0.52
Compound (SMILES): CNc1ncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIKey: VUSGWBMMDGXOMA-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 16.4 nM (pChEMBL 7.789999961853027)
Descriptors: MW 487.59, ALogP 0.14, HBA 11, HBD 1, PSA 121.09, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)c3n2)CC1
InChIKey: OIFRMGWBMAWZFZ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 541.56, ALogP 0.7, HBA 11, HBD 1, PSA 135.08, QED 0.49
Compound (SMILES): Cc1nc(N)ncc1-c1cn2cc(CN3CCN(S(C)(=O)=O)CC3)nc2c(N2CCOCC2)n1
InChIKey: WGBOAGRAECSQOH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 32.3 nM (pChEMBL 7.489999771118164)
Descriptors: MW 487.59, ALogP -0.01, HBA 11, HBD 1, PSA 135.08, QED 0.52
Compound (SMILES): CS(=O)(=O)C1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: PQMTULVZXQPOKJ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 28.7 nM (pChEMBL 7.539999961853027)
Descriptors: MW 472.58, ALogP 0.61, HBA 11, HBD 1, PSA 131.84, QED 0.56
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)C[C@H](C)N1Cc1cn2cc(-c3cnc(N)nc3)nc(N3CCOCC3)c2n1
InChIKey: BEBZIYDIUWXWRQ-IYBDPMFKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 501.62, ALogP 0.46, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): C[C@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O
InChIKey: AQWQIQDUUYUMGY-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): C[C@@H]1CN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CCN1S(C)(=O)=O
InChIKey: AQWQIQDUUYUMGY-OAHLLOKOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.53
Compound (SMILES): CS(=O)(=O)N1C2CCC1CN(Cc1cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n1)C2
InChIKey: NBIFVNXEEGWMQO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 499.6, ALogP 0.21, HBA 11, HBD 1, PSA 135.08, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CC2CN(Cc3cn4cc(-c5cnc(N)nc5)nc(N5CCOCC5)c4n3)CC2C1
InChIKey: JGMCCTDJMQSGDC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 499.6, ALogP -0.07, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCC2(CC1)CN(Cc1cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n1)C2
InChIKey: YVSPGMBGYKAOMM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 513.63, ALogP 0.46, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): CN(C)CC(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: NJFPAGGSHFZGCM-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 480.58, ALogP -0.19, HBA 11, HBD 1, PSA 121.25, QED 0.51
Compound (SMILES): C[C@H](O)C(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: QTVBKEXSIOQLFP-HNNXBMFYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 467.53, ALogP -0.37, HBA 11, HBD 2, PSA 138.24, QED 0.51
Compound (SMILES): CCS(=O)(=O)N1CCN(Cc2cn3cc(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: YSZKJGOGZGYCHQ-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 487.59, ALogP 0.07, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2nc3c(N4CCOCC4)nc(-c4cnc(N)nc4)cn3c2Br)CC1
InChIKey: NSQMUBUWCVCQFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha in human U2OS cells assessed as inhibition of AKT Ser 473 phosphorylation by Western blot
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 552.46, ALogP 0.44, HBA 11, HBD 1, PSA 135.08, QED 0.48
Compound (SMILES): Cc1c(CN2CCN(S(C)(=O)=O)CC2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)cn12
InChIKey: XZMAYWPLOYTTDT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 487.59, ALogP -0.01, HBA 11, HBD 1, PSA 135.08, QED 0.52
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4)nc(N4CCOCC4)c3n2)CC1
InChIKey: LOCCAHWMIIHOFH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 508.01, ALogP 0.34, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc(N)nc4C(F)(F)F)nc(N4CCOCC4)c3n2)CC1
InChIKey: WGKCISMUMXVUST-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 576.01, ALogP 1.35, HBA 11, HBD 1, PSA 135.08, QED 0.47
Compound (SMILES): CNc1ncc(-c2nc(N3CCOCC3)c3nc(CN4CCN(S(C)(=O)=O)CC4)cn3c2Cl)cn1
InChIKey: IISVATQKJZBIJX-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 522.04, ALogP 0.8, HBA 11, HBD 1, PSA 121.09, QED 0.5
Compound (SMILES): Cc1nc(N)ncc1-c1nc(N2CCOCC2)c2nc(CN3CCN(S(C)(=O)=O)CC3)cn2c1Cl
InChIKey: BDZVYKFXFAKNNB-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 522.04, ALogP 0.64, HBA 11, HBD 1, PSA 135.08, QED 0.51
Compound (SMILES): Cc1ncc(-c2nc(N3CCOCC3)c3nc(CN4CCN(S(C)(=O)=O)CC4)cn3c2Cl)cn1
InChIKey: WOBDURNUEHTHCH-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 507.02, ALogP 1.06, HBA 10, HBD 0, PSA 109.06, QED 0.5
Compound (SMILES): CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc5[nH]ccc5c4)nc(N4CCOCC4)c3n2)CC1
InChIKey: JKSUJXQHJQMPFW-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha (p110alpha/p85alpha) by ADP accumulation based HTRF assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 531.04, ALogP 1.84, HBA 9, HBD 1, PSA 111.96, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccc2c(N3CCCCC3)noc2c1
InChIKey: FXOBUENNLVQGAF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.47, ALogP 4.69, HBA 4, HBD 1, PSA 58.37, QED 0.72
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)C)nnc2c1
InChIKey: QOUXRSOLEJEKEB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 348.45, ALogP 3.89, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)C)nnc2c1
InChIKey: BCIQCPXEEAVJCW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 366.44, ALogP 4.03, HBA 4, HBD 1, PSA 59.29, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)C)nnc2c1
InChIKey: XCRKJGXQDNWYBH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 334.42, ALogP 3.72, HBA 4, HBD 1, PSA 59.29, QED 0.79
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)C)nnc2c1
InChIKey: RTFCJDCBIBPWCR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 352.41, ALogP 3.86, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(C3CC3)nnc2c1
InChIKey: BERXWEBBVZMIBN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 332.41, ALogP 3.47, HBA 4, HBD 1, PSA 59.29, QED 0.8
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C3CC3)nnc2c1
InChIKey: UYKCOOOLCVCSHJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 350.4, ALogP 3.61, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(C3(C)CC3)nnc2c1
InChIKey: GHUGNRKOFHYTON-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 346.43, ALogP 3.65, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C3(C)CC3)nnc2c1
InChIKey: REGFSKAVJRCHTE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 364.42, ALogP 3.79, HBA 4, HBD 1, PSA 59.29, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(C3CCC3)nnc2c1
InChIKey: QMQGZXVMSWKCSP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 346.43, ALogP 3.86, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C3CCC3)nnc2c1
InChIKey: MCBRIRDRFHFZOR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 364.42, ALogP 4, HBA 4, HBD 1, PSA 59.29, QED 0.76
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(C3CCOCC3)nnc2c1
InChIKey: TUJFFDGKERHYEX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 376.46, ALogP 3.49, HBA 5, HBD 1, PSA 68.52, QED 0.76
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C3CCOCC3)nnc2c1
InChIKey: UQAUVNGZYFVFSB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 394.45, ALogP 3.63, HBA 5, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(-c3ccccc3Cl)nnc2c1
InChIKey: CAVYZTGDCNYJTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 402.89, ALogP 4.92, HBA 4, HBD 1, PSA 59.29, QED 0.53
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(-c3ccccc3Cl)nnc2c1
InChIKey: KJNMNIOIMLFSOY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 420.88, ALogP 5.06, HBA 4, HBD 1, PSA 59.29, QED 0.5
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(-c3ccncc3Cl)nnc2c1
InChIKey: PSSUWUIIIHFRMQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.87, ALogP 4.31, HBA 5, HBD 1, PSA 72.18, QED 0.55
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(-c3ccncc3Cl)nnc2c1
InChIKey: NZCDHWXRRMMWDP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 421.86, ALogP 4.45, HBA 5, HBD 1, PSA 72.18, QED 0.53
Compound (SMILES): COC(C)c1nnc2cc(-c3cc(C(=O)NC4CC4)ccc3C)ccn12
InChIKey: CTFINRCUYZLLMP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 350.42, ALogP 3.3, HBA 5, HBD 1, PSA 68.52, QED 0.77
Compound (SMILES): COC(C)c1nnc2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)ccn12
InChIKey: ZHUHFWARWUQLGQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 368.41, ALogP 3.44, HBA 5, HBD 1, PSA 68.52, QED 0.75
Compound (SMILES): Cc1ccc(C(=O)NC2CC2)cc1-c1ccn2c(C(F)(F)F)nnc2c1
InChIKey: JRDDHFKFDFPNDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 853 nM (pChEMBL 6.070000171661377)
Descriptors: MW 360.34, ALogP 3.62, HBA 4, HBD 1, PSA 59.29, QED 0.78
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C(F)(F)F)nnc2c1
InChIKey: PLXNZDRHENDHTQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 378.33, ALogP 3.75, HBA 4, HBD 1, PSA 59.29, QED 0.71
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C(N)=O)nnc2c1
InChIKey: OUTXIDJSMUTVAH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 353.36, ALogP 1.83, HBA 5, HBD 2, PSA 102.38, QED 0.75
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)N)nnc2c1
InChIKey: OJAXNTGFVLEVJY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 367.43, ALogP 2.93, HBA 5, HBD 2, PSA 85.31, QED 0.74
Compound (SMILES): COC(C)(C)c1nnc2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)ccn12
InChIKey: ICINWIVXHDIUTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 382.44, ALogP 3.62, HBA 5, HBD 1, PSA 68.52, QED 0.73
Compound (SMILES): CC(=O)NC(C)(C)c1nnc2cc(-c3cc(C(=O)NC4CC4)cc(F)c3C)ccn12
InChIKey: NSDUXNLLUZMQCM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 409.47, ALogP 3.11, HBA 5, HBD 2, PSA 88.39, QED 0.68
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)N(C)C)nnc2c1
InChIKey: UEPHCZUDCIWXFU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 395.48, ALogP 3.53, HBA 5, HBD 1, PSA 62.53, QED 0.72
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)NS(C)(=O)=O)nnc2c1
InChIKey: GLBGHBRMBGOVTM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 445.52, ALogP 2.52, HBA 6, HBD 2, PSA 105.46, QED 0.61
Compound (SMILES): Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccn2c(C(C)(C)O)nnc2c1
InChIKey: VASDBJLAJXMNPY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: O15264
Assay: Inhibition of p38alpha
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 368.41, ALogP 2.96, HBA 5, HBD 2, PSA 79.52, QED 0.74
Compound (SMILES): CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1.Cc1ccc(S(=O)(=O)O)cc1
InChIKey: NOWKXPVUFWKFHF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in IMR32 cells assessed as inhibition of CRF-stimulated cAMP accumulation
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 493.65, ALogP 5.37, HBA 7, HBD 0, PSA 57.46, QED 0.36
Compound (SMILES): CCc1nn2c(-c3ccc(OC)cc3Cl)cccc2c1N(CC1CC1)CC1CC1
InChIKey: KVASTLRGMIBAPG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 409.96, ALogP 5.85, HBA 4, HBD 0, PSA 29.77, QED 0.47
Compound (SMILES): CCc1nn2c(-c3ccc(OC)cc3C)cccc2c1N(CC1CC1)CC1CC1
InChIKey: CMRCYQQISUODOQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 389.54, ALogP 5.51, HBA 4, HBD 0, PSA 29.77, QED 0.51
Compound (SMILES): CCc1nn2c(-c3ccc(C)cc3OC)cccc2c1N(CC1CC1)CC1CC1
InChIKey: LIHUKIXNMIMCTO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 389.54, ALogP 5.51, HBA 4, HBD 0, PSA 29.77, QED 0.51
Compound (SMILES): CCc1nn2c(-c3c(C)cc(C)cc3OC)cccc2c1N(CC1CC1)CC1CC1
InChIKey: QSFPAIIHYRCTNL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.57, ALogP 5.82, HBA 4, HBD 0, PSA 29.77, QED 0.47
Compound (SMILES): CCc1nn2c(-c3c(C)cc(OC)cc3C)cccc2c1N(CC1CC1)CC1CC1
InChIKey: GHQRQQCZXYFOJN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 403.57, ALogP 5.82, HBA 4, HBD 0, PSA 29.77, QED 0.47
Compound (SMILES): CCCN(CCC)c1c(CC)nn2c(-c3ccc(OC)cc3Cl)cccc12
InChIKey: DRWYUCDDLDWYEY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 385.94, ALogP 5.85, HBA 4, HBD 0, PSA 29.77, QED 0.49
Compound (SMILES): CCCN(CCC)c1c(CC)nn2c(-c3ccc(OC)cc3C)cccc12
InChIKey: DNIIFUHGOJFDAU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 365.52, ALogP 5.51, HBA 4, HBD 0, PSA 29.77, QED 0.53
Compound (SMILES): CCc1nn2c(-c3c(C)cc(C)cc3OC)cccc2c1N(CCOC)CC1CC1
InChIKey: JEDQXMQJEBQCJD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 407.56, ALogP 5.05, HBA 5, HBD 0, PSA 39, QED 0.5
Compound (SMILES): CCc1nn2c(-c3c(C)cc(C)cc3OC)cccc2c1N(CCCF)CC1CC1
InChIKey: DVIYUFCDOUYVPY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 409.55, ALogP 5.77, HBA 4, HBD 0, PSA 29.77, QED 0.45
Compound (SMILES): CCc1nn2c(-c3c(C)cc(C)cc3OC)cccc2c1N(CC1CC1)CC1CCOC1
InChIKey: VRZVFYQGTZLFCS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 433.6, ALogP 5.44, HBA 5, HBD 0, PSA 39, QED 0.47
Compound (SMILES): CCc1nn2c(-c3c(C)cc(C)cc3OC)cccc2c1N(CC1CC1)CC1CCCO1
InChIKey: USJGRIDXFFAWQM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 433.6, ALogP 5.58, HBA 5, HBD 0, PSA 39, QED 0.46
Compound (SMILES): CCc1nn2c(-c3c(C)cc(C)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
InChIKey: LXVCWENZGYILIK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 447.62, ALogP 5.83, HBA 5, HBD 0, PSA 39, QED 0.44
Compound (SMILES): CCc1nn2c(-c3c(OC)cc(C)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
InChIKey: NKVCJTKLCHHPSE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Antagonist activity at human CRF1 receptor expressed in HEK293 cells assessed as inhibition of CRF-stimulated cAMP accumulation after 30 mins by fluorescence analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 463.62, ALogP 5.53, HBA 6, HBD 0, PSA 48.23, QED 0.42
Compound (SMILES): CCc1nn2c(-c3c(C)cc(OC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
InChIKey: TYJMVVYYDPFYIC-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 463.62, ALogP 5.53, HBA 6, HBD 0, PSA 48.23, QED 0.42
Compound (SMILES): CCc1nn2c(-c3c(OC)cc(OC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
InChIKey: KOEJYLNPZHBZTF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 479.62, ALogP 5.23, HBA 7, HBD 0, PSA 57.46, QED 0.4
Compound (SMILES): CCc1nn2c(-c3cc(OC)c(OC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
InChIKey: XTHKWPSCQRKQAL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 479.62, ALogP 5.23, HBA 7, HBD 0, PSA 57.46, QED 0.4
Compound (SMILES): CCc1nn2c(-c3c(OC)cc(CO)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
InChIKey: WPDJIWKWYHDKLS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.62, ALogP 4.72, HBA 7, HBD 1, PSA 68.46, QED 0.45
Compound (SMILES): CCc1nn2c(-c3c(OC)cc(COC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
InChIKey: KGMOFBPANMLEMS-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.65, ALogP 5.37, HBA 7, HBD 0, PSA 57.46, QED 0.36
Compound (SMILES): CCc1nn2c(-c3c(COC)cc(OC)cc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
InChIKey: QCMYGQPUQVYPFU-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 493.65, ALogP 5.37, HBA 7, HBD 0, PSA 57.46, QED 0.36
Compound (SMILES): CCOCc1cc(OC)c(-c2cccc3c(N(CC4CCOCC4)CC4CC4)c(CC)nn23)c(OC)c1
InChIKey: DUYCOZICJLLWHG-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 507.68, ALogP 5.76, HBA 7, HBD 0, PSA 57.46, QED 0.31
Compound (SMILES): CCc1nn2c(-c3c(OC)cccc3OC)cccc2c1N(CC1CCOCC1)CC1CC1
InChIKey: YQRUSVXWODTIJY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 449.6, ALogP 5.22, HBA 6, HBD 0, PSA 48.23, QED 0.45
Compound (SMILES): CCCN(CC1CCOCC1)c1c(CC)nn2c(-c3c(OC)cc(C)cc3OC)cccc12
InChIKey: LYVLPTICFUVBTM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 451.61, ALogP 5.53, HBA 6, HBD 0, PSA 48.23, QED 0.43
Compound (SMILES): CCCN(CC1CCOCC1)c1c(CC)nn2c(-c3c(OC)cc(COC)cc3OC)cccc12
InChIKey: PVUJVRIUAZEDLP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 481.64, ALogP 5.37, HBA 7, HBD 0, PSA 57.46, QED 0.37
Compound (SMILES): COCc1cc(OC)c(-c2cccc3c(N(CC4CCOCC4)CC4CC4)c(OC)nn23)c(OC)c1
InChIKey: JINWZKYMIOVZFM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 495.62, ALogP 4.82, HBA 8, HBD 0, PSA 66.69, QED 0.38
Compound (SMILES): COCc1cc(OC)c(-c2cccc3c(N(CC4CCOCC4)CC4CC4)c(SC)nn23)c(OC)c1
InChIKey: DWCQOEDTKJJIBX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 511.69, ALogP 5.53, HBA 8, HBD 0, PSA 57.46, QED 0.31
Compound (SMILES): COCc1cc(OC)c(-c2cccc3c(N(CC4CCOCC4)CC4CC4)c(C)nn23)c(OC)c1
InChIKey: PPSFAYXLBKTJPN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Displacement of [125I]CRF from human CRF1 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counter
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 479.62, ALogP 5.12, HBA 7, HBD 0, PSA 57.46, QED 0.4
Compound (SMILES): CC1=CC(C)(C)[C@@H](/C=C\[C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H](OS(=O)(=O)[O-])[C@H]5C[C@H](O)[C@@H](OS(=O)(=O)[O-])C[C@]5(C)[C@H]4CC[C@]23C)[C@H]1CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@H](OS(=O)(=O)[O-])[C@H]4C[C@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)[O-])C[C@]4(C)[C@H]3CC[C@]12C.[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: XDFYDGOBWUFTDP-MMCNXTPJSA-I
Target: Ubiquitin-conjugating enzyme E2 N (SINGLE PROTEIN), Homo sapiens
UniProt: P61088
Assay: Inhibition of UBE2N (unknown origin)
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1233.61
Compound (SMILES): CC1(C)CCC[C@]2(C)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]4(C)c6c(C(O)C(=O)O)ccc(O)c6C[C@@H]54)[C@]3(C)CC[C@@H]12
InChIKey: NAKUKBFDSKFFRM-PDDLSVGESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli using L-tryptophan as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 592.86, ALogP 8.34, HBA 4, HBD 3, PSA 86.99, QED 0.32
Compound (SMILES): CC1=CCC[C@@H](C)[C@]1(C)CC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)c5c(C(O)C(=O)O)ccc(O)c5C[C@@H]34)[C@@]2(C)CC[C@@H]1O
InChIKey: BIWPAJKWWZONNW-MQNCUHRTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli using L-tryptophan as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 592.86, ALogP 8.1, HBA 4, HBD 4, PSA 97.99, QED 0.26
Compound (SMILES): CC1(C)CCC[C@]2(C)O[C@H]3CC[C@@]4(C)[C@@H](CC[C@]5(C)[C@@H]4CC[C@]4(C)c6c(C=O)ccc(O)c6C[C@@H]54)[C@]3(C)CC[C@@H]12
InChIKey: ZQBCRXQIMPQFBF-RUIJFDDTSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli using L-tryptophan as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 546.84, ALogP 9.03, HBA 3, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CC1=CCC[C@@H](C)[C@]1(C)CC[C@@]1(C)[C@@H]2CC[C@]3(C)[C@H](CC[C@]4(C)c5c(C=O)ccc(O)c5C[C@@H]34)[C@@]2(C)CC[C@@H]1O
InChIKey: MZOXWCYLTZVAKF-QBBIBYMZSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO expressed in Escherichia coli using L-tryptophan as substrate after 60 mins by spectrophotometry
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 546.84, ALogP 8.79, HBA 3, HBD 2, PSA 57.53, QED 0.29
Compound (SMILES): CC(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2ccnc3ccc(Cl)cc23)n(C)c1
InChIKey: FRMIYKCJJMTRES-UHFFFAOYSA-N
Target: Glutamate racemase (SINGLE PROTEIN), Helicobacter pylori J99
UniProt: Q9ZLT0
Assay: Inhibition of Helicobacter pylori J99 glutamate racemase
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 516.99, ALogP 3.76, HBA 9, HBD 0, PSA 96.71, QED 0.32