lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)[C@@H]1C[C@@H](C(N)=O)N(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)ncc2CC3)C1
InChIKey: DJRQRNRKULPYAV-OCCSQVGLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PI or PIP2:PS as substrate by TR-FRET assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 443.58, ALogP 2.02, HBA 7, HBD 2, PSA 117.34, QED 0.75
Compound (SMILES): CC(=O)Nc1nc(C)c(-c2csc(C(C)C)n2)s1
InChIKey: ODHTUULNNXMEFK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 281.41, ALogP 3.66, HBA 5, HBD 1, PSA 54.88, QED 0.93
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(CC2CC2)n1
InChIKey: BDVSUNBERXCCGI-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.52, ALogP 3.01, HBA 6, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C2CCC2)n1
InChIKey: CMCCIKSQCKBNJH-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.52, ALogP 3.32, HBA 6, HBD 2, PSA 101.21, QED 0.83
Compound (SMILES): CCC(CC)c1nc(-c2sc(NC(=O)N3CCC[C@H]3C(N)=O)nc2C)cs1
InChIKey: ISNICYGFBLCYEB-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 407.57, ALogP 3.96, HBA 6, HBD 2, PSA 101.21, QED 0.76
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(N(C)C)n1
InChIKey: VLRJRFKUJYNZQW-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 380.5, ALogP 2.12, HBA 7, HBD 2, PSA 104.45, QED 0.85
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(-c2cccnc2)n1
InChIKey: RFKSRRZJNFPXGR-ZDUSSCGKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 414.52, ALogP 3.12, HBA 7, HBD 2, PSA 114.1, QED 0.68
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(-c2ccccc2F)n1
InChIKey: XCWDLMRBJQYPBG-AWEZNQCLSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 431.52, ALogP 3.86, HBA 6, HBD 2, PSA 101.21, QED 0.65
Compound (SMILES): Cc1nc(NC(=O)N2CCC[C@H]2C(N)=O)sc1-c1csc(C2(C(F)(F)F)CC2)n1
InChIKey: RADFLGJFRCVWSV-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 445.49, ALogP 3.65, HBA 6, HBD 2, PSA 101.21, QED 0.75
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MTTXEONPPSHVNT-CDYHHZRJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 960.33, ALogP 4.37, HBA 9, HBD 8, PSA 233.84, QED 0.04
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: IQGTUPXJLRMAOA-OHQNULFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 868.83, ALogP 4.6, HBA 8, HBD 7, PSA 204.74, QED 0.05
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VUBAEISRKSELTE-OGPKSRJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 721.66, ALogP 3.87, HBA 7, HBD 6, PSA 175.64, QED 0.09
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZASPFNTXFLESNS-PLZPTFKGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 700.61, ALogP 3.53, HBA 7, HBD 5, PSA 159.85, QED 0.13
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ADPQCWUGLGBPRO-ISCRSJHHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 664.6, ALogP 4.76, HBA 6, HBD 5, PSA 146.54, QED 0.12
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)OCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZGKMSCDQIDVSIK-FNFCYJGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 692.66, ALogP 5.37, HBA 6, HBD 5, PSA 146.54, QED 0.11
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: HVVQYXZAJOSRJZ-FNFCYJGBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor transfected in HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 691.67, ALogP 4.95, HBA 5, HBD 6, PSA 149.34, QED 0.12
Compound (SMILES): COc1cc(-c2cn(C3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK cells assessed as reduction in IKr current by patchXpress assay
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): Cc1ccnc(Nc2nc(-c3cn[nH]c3)c(C)s2)n1
InChIKey: MIQNXKWDQRNHAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70579
Assay: Positive allosteric modulation of rat mGlu8 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 272.34, ALogP 2.68, HBA 6, HBD 2, PSA 79.38, QED 0.77
Compound (SMILES): [2H]C([2H])(F)Oc1cc(NC(=O)c2ccccn2)ccc1Cl
InChIKey: SRGKMBLOTCYGBS-MGVXTIMCSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Activity at mGlu2 receptor (unknown origin) expressed in HEK293 cells pre-treated for 15 mins before addition of EC80 concentration of reference agonist for another 15 mins by cAMP accumulation assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 280.69, ALogP 3.29, HBA 3, HBD 1, PSA 51.22, QED 0.93
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)c1
InChIKey: AAHNBILIYONQLX-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): COc1cc(-n2cnc(C)c2)ccc1-c1cn([C@H]2CCc3c(F)cccc3N(CC(F)(F)F)C2=O)nn1
InChIKey: QFUBKRXIPAIYHW-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 514.48, ALogP 4.67, HBA 7, HBD 0, PSA 78.07, QED 0.36
Compound (SMILES): Cc1cn(-c2ccc(-c3cn([C@H]4CCc5c(F)cccc5N(CC(F)(F)F)C4=O)nn3)c(F)c2)cn1
InChIKey: SSGASXGCLWSXML-QFIPXVFZSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 502.45, ALogP 4.8, HBA 6, HBD 0, PSA 68.84, QED 0.38
Compound (SMILES): COc1c(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc(-n2cnc(C)c2)c1F
InChIKey: KBBNHQZMJPGKNW-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 532.47, ALogP 4.81, HBA 7, HBD 0, PSA 78.07, QED 0.35
Compound (SMILES): COc1cc(-c2cn([C@H]3CCc4c(F)cccc4N(CC(F)(F)F)C3=O)nn2)ccc1-n1cnc(C)n1
InChIKey: SZFFWAXBYGGKCK-NRFANRHFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to human ERG expressed in HEK293 cells by radioligand displacement assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 515.47, ALogP 4.06, HBA 8, HBD 0, PSA 90.96, QED 0.37
Compound (SMILES): COc1cc(C(=O)N/N=C/c2ccc(-c3cccc(C(=O)O)c3)o2)cc(OC)c1OC
InChIKey: LQUPIDNZUATULU-FSJBWODESA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver purified lactate dehydrogenase-A using pyruvate as substrate assessed as disappearance of NADH fluorescence
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 424.41, ALogP 3.43, HBA 7, HBD 2, PSA 119.59, QED 0.42
Compound (SMILES): COc1cccc2nc(CCCN(C)CC[C@]3(OC(=O)C(C)C)C[C@H]4CCC[C@@H]3c3ccccc34)[nH]c12
InChIKey: OZBPEBNJOSXIBE-SKYBXZRDSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes assessed as reduction in midazolam 1'-hydroxylation by LC-MS/MS method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 503.69, ALogP 6.22, HBA 5, HBD 1, PSA 67.45, QED 0.33
Compound (SMILES): CCN(CC)CCNC(=O)Nc1nc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4)c3)cc2s1
InChIKey: YWFOHQFLGQVFIB-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of p110delta/p85alpha (unknown origin) incubated for 40 mins by luciferase based ATP depletion assay
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 572.69, ALogP 4.77, HBA 8, HBD 3, PSA 125.55, QED 0.24
Compound (SMILES): O=C(Cn1cnc([N+](=O)[O-])n1)Nc1cccc(-c2ccccc2)c1
InChIKey: CLPULQHKORXKMN-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 (unknown origin)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 323.31, ALogP 2.49, HBA 6, HBD 1, PSA 102.95, QED 0.57
Compound (SMILES): CCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]
InChIKey: UNVHHSPJGPPARY-RSAXXLAASA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of acetylcholine-induced inward current at holding potential of -70 mV by patch clamp technique
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 233.38, ALogP 2.93, HBA 1, HBD 0, PSA 7.12, QED 0.56
Compound (SMILES): CCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[Br-]
InChIKey: UGYSLEQOHJFTKU-NTISSMGPSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Antagonist activity at human alpha4beta2 nAChR expressed in HEK293 cells assessed as inhibition of acetylcholine-induced inward current at holding potential of -70 mV by patch clamp technique
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 247.41, ALogP 3.32, HBA 1, HBD 0, PSA 7.12, QED 0.55
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: RMUPCYORZHHTBX-ZAPAOSNUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampus membrane homogenates by gamma counting
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 410.58, ALogP 3.6, HBA 4, HBD 2, PSA 48.61, QED 0.49
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: BNPZQIJALSSGBJ-MRUATQDUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampus membrane homogenates by gamma counting
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 424.61, ALogP 3.99, HBA 4, HBD 2, PSA 48.61, QED 0.45
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: GTIPANYRNCQASG-ARHHNASGSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampus membrane homogenates by gamma counting
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 480.72, ALogP 5.55, HBA 4, HBD 2, PSA 48.61, QED 0.27
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCNCC2CCc3ccc(O)cc3O2)c1.[Br-]
InChIKey: ZBYQPTKAJYPXPW-VBZSYHMBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampus membrane homogenates by gamma counting
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 508.77, ALogP 6.33, HBA 4, HBD 2, PSA 48.61, QED 0.21
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: QATNWRWOYYFNQO-CAOOACKPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 408.83, ALogP 2.25, HBA 8, HBD 0, PSA 123.07, QED 0.28
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccccc1
InChIKey: GGBHZIZDAKPCPO-CXUHLZMHSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 4628 nM (pChEMBL 5.329999923706055)
Descriptors: MW 349.8, ALogP 2.04, HBA 6, HBD 0, PSA 79.93, QED 0.41
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: MVCPWLSPXUGHMG-RQZCQDPDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.83, ALogP 2.35, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIKey: MMJRDYPVGDJVNB-LZYBPNLTSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 394.8, ALogP 1.95, HBA 8, HBD 0, PSA 123.07, QED 0.28
Compound (SMILES): Cc1cccc(S(=O)(=O)N(C)/N=C/c2cnn3ccc(Cl)nc23)c1
InChIKey: OPFFMYGRWXUDIA-RQZCQDPDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.83, ALogP 2.35, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): COc1cccc(S(=O)(=O)N(C)/N=C/c2cnn3ccc(Cl)nc23)c1
InChIKey: ZNQHETPKCVAICQ-RQZCQDPDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.83, ALogP 2.05, HBA 7, HBD 0, PSA 89.16, QED 0.38
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(OC(F)(F)F)c1
InChIKey: OYSNJOXPTBUMBO-DNTJNYDQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 7791 nM (pChEMBL 5.110000133514404)
Descriptors: MW 433.8, ALogP 2.94, HBA 7, HBD 0, PSA 89.16, QED 0.35
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccc(C#N)c1
InChIKey: SNTZKZOXOUODGP-GIJQJNRQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 374.81, ALogP 1.91, HBA 7, HBD 0, PSA 103.72, QED 0.39
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: OXBZVQIFYTWYEI-LZYBPNLTSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.8, ALogP 1.95, HBA 8, HBD 0, PSA 123.07, QED 0.28
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc(F)cc1
InChIKey: OPDRBXSFNAPNDV-CAOOACKPSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 3301 nM (pChEMBL 5.480000019073486)
Descriptors: MW 367.79, ALogP 2.18, HBA 6, HBD 0, PSA 79.93, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1cccnc1
InChIKey: TXBODTAZBTZNAK-FRKPEAEDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 1913 nM (pChEMBL 5.71999979019165)
Descriptors: MW 350.79, ALogP 1.43, HBA 7, HBD 0, PSA 92.82, QED 0.4
Compound (SMILES): CN(/N=C/c1cnn2ccc(Cl)nc12)S(=O)(=O)c1ccc[n+]([O-])c1
InChIKey: MCUOKEDQZHNAMS-VIZOYTHASA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 8882 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.79, ALogP 0.67, HBA 7, HBD 0, PSA 106.87, QED 0.22
Compound (SMILES): Cc1ccc(Br)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: GIHANMLHNUCTLJ-QGMBQPNBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 5047 nM (pChEMBL 5.300000190734863)
Descriptors: MW 442.73, ALogP 3.11, HBA 6, HBD 0, PSA 79.93, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)O)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: RBFTYVKFYBZVGB-QGMBQPNBSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.84, ALogP 2.04, HBA 7, HBD 1, PSA 117.23, QED 0.39
Compound (SMILES): Cc1ccc(C#N)cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(Cl)nc12
InChIKey: AYCKASQUVBKOMD-DJKKODMXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 388.84, ALogP 2.22, HBA 7, HBD 0, PSA 103.72, QED 0.39
Compound (SMILES): Cc1ccn2ncc(/C=N/N(C)S(=O)(=O)c3cc([N+](=O)[O-])ccc3C)c2n1
InChIKey: QZIMFEZMFNJUKH-RQZCQDPDSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 0.762 nM (pChEMBL 9.119999885559082)
Descriptors: MW 388.41, ALogP 1.91, HBA 8, HBD 0, PSA 123.07, QED 0.37
Compound (SMILES): COc1ccc(-c2ccn3ncc(/C=N/N(C)S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)c3n2)cc1OC
InChIKey: UCRFEDKYGLHWFM-ZMOGYAJESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 3.12 nM (pChEMBL 8.510000228881836)
Descriptors: MW 510.53, ALogP 3.28, HBA 10, HBD 0, PSA 141.53, QED 0.2
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(-c3cccnc3)nc12
InChIKey: ZRKHDIABAALLSW-WSDLNYQXSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 7.48 nM (pChEMBL 8.130000114440918)
Descriptors: MW 451.47, ALogP 2.66, HBA 9, HBD 0, PSA 135.96, QED 0.25
Compound (SMILES): COc1ccc(-c2ccn3ncc(/C=N/N(C)S(=O)(=O)c4cc([N+](=O)[O-])ccc4C)c3n2)cn1
InChIKey: JWTRWPDHWSAJPG-FSJBWODESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 481.49, ALogP 2.67, HBA 10, HBD 0, PSA 145.19, QED 0.22
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)/N=C/c1cnn2ccc(C#N)nc12
InChIKey: NAYMGHBSMQSCDC-GIJQJNRQSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 0.212 nM (pChEMBL 9.670000076293945)
Descriptors: MW 399.39, ALogP 1.47, HBA 9, HBD 0, PSA 146.86, QED 0.36
Compound (SMILES): Cc1ccc(C#N)cc1S(=O)(=O)N(C)CCc1cnn2ccc(Cl)nc12
InChIKey: LAZZFPCNZBTRIQ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 0.177 nM (pChEMBL 9.75)
Descriptors: MW 389.87, ALogP 2.43, HBA 6, HBD 0, PSA 91.36, QED 0.62
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)n1cc(-c2cnn3ccc(Cl)nc23)cn1
InChIKey: OQOSJDFXPZMLPT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using biotin-Glu-Gly-Pro-Trp-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Met-Asp-Phe-NH2 as substrate after 90 mins by luminescence assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 418.82, ALogP 2.7, HBA 9, HBD 0, PSA 125.29, QED 0.28
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(C[C@H](O)c3ccc(C#N)cn3)CC2)ccc2c1COC2=O
InChIKey: LEMRFTMHRMUKQX-VXKWHMMOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 422.49, ALogP 1.32, HBA 8, HBD 2, PSA 109.92, QED 0.67
Compound (SMILES): COc1cc([C@@H](O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QZUKGDYPSXQBSQ-VXKWHMMOSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of ROMK (unknown origin) expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
Compound (SMILES): COc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: QADORNQEUSGQKZ-WCSIJFPASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 451.52, ALogP 1.93, HBA 8, HBD 2, PSA 106.26, QED 0.62
Compound (SMILES): Cc1nc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ccc1C#N
InChIKey: XMDRMFODQNHFJV-NQCNTLBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 436.51, ALogP 1.63, HBA 8, HBD 2, PSA 109.92, QED 0.66
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)c1ccc2ccccc2c1
InChIKey: XFUBYPOXEIGKQC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake at DAT (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.54, ALogP 4.91, HBA 2, HBD 1, PSA 32.34, QED 0.59
Compound (SMILES): Nc1ncc(-c2cnn(CC(=O)N3CCOCC3)c2)c2scc(-c3ccc(Oc4ccccc4)cc3)c12
InChIKey: GFOIQLNLIWYHQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) after 1 hr by ELISA based assay
Measurement: IC50 = 6864 nM (pChEMBL 5.159999847412109)
Descriptors: MW 511.61, ALogP 5.06, HBA 8, HBD 1, PSA 95.5, QED 0.34
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(CC(O)c3ncc(C#N)cc3Cl)CC2)ccc2c1COC2=O
InChIKey: TZVGCXFECRFDTR-BGERDNNASA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 456.93, ALogP 1.97, HBA 8, HBD 2, PSA 109.92, QED 0.63
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(CC(O)c3cc(C4CC4)c(C#N)cn3)CC2)ccc2c1COC2=O
InChIKey: SSEYFNCMPYATLA-SKCDSABHSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 2.19, HBA 8, HBD 2, PSA 109.92, QED 0.6
Compound (SMILES): COc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)nc(C)c1C#N
InChIKey: SJKMQTMFLAKEIX-NQCNTLBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 466.54, ALogP 1.63, HBA 9, HBD 2, PSA 119.15, QED 0.59
Compound (SMILES): CCOc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: CAQVSEXEZMCYJR-NQCNTLBGSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 466.54, ALogP 1.72, HBA 9, HBD 2, PSA 119.15, QED 0.56
Compound (SMILES): Cc1c([C@@H](O)CN2CCN(CC(O)c3cc(C(F)(F)F)c(C#N)cn3)CC2)ccc2c1COC2=O
InChIKey: UZMFXSVETZYGHA-HMTLIYDFSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 490.48, ALogP 2.34, HBA 8, HBD 2, PSA 109.92, QED 0.59
Compound (SMILES): [2H]C([2H])([2H])Oc1cc(C(O)CN2CCN(C[C@H](O)c3ccc4c(c3C)COC4=O)CC2)ncc1C#N
InChIKey: QZUKGDYPSXQBSQ-XEDFETBMSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]-MK499 from human ERG expressed in HEK293 cells
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 452.51, ALogP 1.33, HBA 9, HBD 2, PSA 119.15, QED 0.6
Compound (SMILES): CCCNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: CPDWVNNYXONUCC-YWNJHDJRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Enhancing of [125I]RTI-55 binding to recombinant human DAT expressed in HEK293 cell membranes preincubated for 10 mins followed by radioligand addition measured after 90 mins by micro beta scintillation counting analysis
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 486.99, ALogP 1.79, HBA 9, HBD 4, PSA 125.19, QED 0.41
Compound (SMILES): CCNc1cc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: DTTFXWQRYRYGNI-RQEHDQILSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Mus musculus
UniProt: Q61618
Assay: Binding affinity to mouse adenosine A3 receptor expressed in HEK293 cell membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 471.97, ALogP 2.01, HBA 8, HBD 4, PSA 112.3, QED 0.43
Compound (SMILES): CCCNc1cc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)NC)C[C@H]12
InChIKey: GIRNPZMJVDKGMF-UXUGMQHLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-Win35428 from human recombinant DAT receptor expressed in stable HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 3940 nM (pChEMBL 5.409999847412109)
Descriptors: MW 486, ALogP 2.4, HBA 8, HBD 4, PSA 112.3, QED 0.41
Compound (SMILES): COc1nn(Cc2cccc(N)c2)c(=O)o1
InChIKey: QGFPZGVBASJTKW-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells at 1 uM pre-incubated for 10 mins before 2-AG substrate addition followed by rapid 40 fold compound dilution measured after 30 mins by HPLC method
Measurement: IC50 = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 221.22, ALogP 0.48, HBA 6, HBD 1, PSA 83.28, QED 0.76
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC)c([C@@H]2C=C(CO)[C@@H]3C[C@H]2C3(C)C)c(OC)c1
InChIKey: CFMRIVODIXTERW-BHIFYINESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to CB1 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.63, ALogP 6.63, HBA 3, HBD 1, PSA 38.69, QED 0.34
Compound (SMILES): O=C(/C=C/c1ccccc1C(F)(F)F)c1ccc(O)cc1
InChIKey: PWZXRLJPNZIKGI-JXMROGBWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK II BCRP cells assessed as effect on pheophorbide A accumulation after 120 mins by flow cytometric analysis
Measurement: IC50 = 4910 nM (pChEMBL 5.309999942779541)
Descriptors: MW 292.26, ALogP 4.31, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): O=c1oc(Oc2ccccc2)nn1Cc1cccc([N+](=O)[O-])c1
InChIKey: CIWWJOCCTQXUNF-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells assessed as reduction in glycerol production from 1-AG hydrolysis pre-incubated for 30 mins before 1-AG substrate addition and measured 90 mins post substrate addition by fluorescence method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 313.27, ALogP 2.59, HBA 7, HBD 0, PSA 100.4, QED 0.53
Compound (SMILES): Nc1cccc(Cn2nc(Oc3ccccc3)oc2=O)c1
InChIKey: XBXJIQLJWDYRGA-UHFFFAOYSA-N
Target: Monoacylglycerol lipase ABHD6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BV23
Assay: Inhibition of human ABHD6 expressed in HEK293 cells assessed as reduction in glycerol production from 1-AG hydrolysis pre-incubated for 30 mins before 1-AG substrate addition and measured 90 mins post substrate addition by fluorescence method
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 283.29, ALogP 2.26, HBA 6, HBD 1, PSA 83.28, QED 0.74
Compound (SMILES): CN(C(=O)/C=C/c1ccoc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13.Cl
InChIKey: CXRSLAPJNNXWPN-RWIWYQPJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: EC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 470.61, ALogP 4.77, HBA 4, HBD 1, PSA 56.92, QED 0.51
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@H](COP2(=O)OCc3ccccc3O2)[C@H]1OC(C)=O
InChIKey: PXYOTVGJZCZUIH-JGIHKXRXSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 by stopped-flow CO2 hydration assay
Measurement: Ki = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 680.59, ALogP 2.02, HBA 16, HBD 1, PSA 223.76, QED 0.19
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](n2cc(-c3ccc(S(N)(=O)=O)cc3)nn2)O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@H]1OC(C)=O
InChIKey: YHBUJUQRTOTCGO-CMPUJJQDSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 by stopped-flow CO2 hydration assay
Measurement: Ki = 75.1 nM (pChEMBL 7.119999885559082)
Descriptors: MW 880.95, ALogP 4.05, HBA 20, HBD 1, PSA 257.9, QED 0.1
Compound (SMILES): CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](S(N)(=O)=O)O[C@H](COP(=O)(OCCSC(=O)C(C)(C)C)OCCSC(=O)C(C)(C)C)[C@H]1OC(C)=O
InChIKey: WTCLEDMBIMLGKI-BDHVOXNPSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 by stopped-flow CO2 hydration assay
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 737.8, ALogP 2.56, HBA 17, HBD 1, PSA 227.19, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]3O)nn2)cc1
InChIKey: BOICQXOCDFLCGX-RKQHYHRCSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 by stopped-flow CO2 hydration assay
Measurement: Ki = 76.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.37, ALogP -2.32, HBA 11, HBD 6, PSA 227.55, QED 0.25
Compound (SMILES): NS(=O)(=O)[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QINVFZVKGNHIIH-DVKNGEFBSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase-12 by stopped-flow CO2 hydration assay
Measurement: Ki = 90.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 323.22, ALogP -3.81, HBA 8, HBD 6, PSA 196.84, QED 0.28
Compound (SMILES): Cc1ccc(-c2cc(C(=O)Nc3nnc(-c4ccncc4)s3)c3ccccc3n2)o1
InChIKey: ZXRTUBHUTXPXNM-UHFFFAOYSA-N
Target: DNA dC->dU-editing enzyme APOBEC-3A (SINGLE PROTEIN), Homo sapiens
UniProt: P31941
Assay: Inhibition of APOBEC3A (unknown origin) by fluorescence-based ssDNA C-to-U deaminase assay
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 413.46, ALogP 4.97, HBA 7, HBD 1, PSA 93.8, QED 0.45
Compound (SMILES): CC[C@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1C1CCCC1
InChIKey: XQVVPGYIWAGRNI-QFIPXVFZSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of BRDT-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 3513 nM (pChEMBL 5.449999809265137)
Descriptors: MW 521.67, ALogP 3.56, HBA 8, HBD 2, PSA 102.93, QED 0.57
Compound (SMILES): CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@H]2CCCCOc3ccc(cc3)C[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]3C[C@@H](CN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)n3cc(nn3)COc3ccc(cc3)C[C@@H](NS(=O)(=O)C3CC3)NC(=O)[C@H](Cc3ccc4ccccc4c3)NC(=O)[C@@H]1C2)C(C)(C)C
InChIKey: MLQVQPMTZJBGEY-VGEDNRJQSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human CYP2B6
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 1555.91
Compound (SMILES): CCn1c(=O)c(-c2ccc(Cl)cc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIKey: DHKFOIHIUYFSOF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin) by Z'-LYTE functional assay
Measurement: IC50 = 8.25 nM (pChEMBL 8.079999923706055)
Descriptors: MW 513.4, ALogP 5.08, HBA 7, HBD 2, PSA 75.08, QED 0.39
Compound (SMILES): CCn1c(=O)c(-c2ccc(-c3cncs3)cc2Cl)cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc21
InChIKey: DHUJCQOUWQMVCG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O75914
Assay: Inhibition of recombinant human PAK3 by Z'-LYTE assay
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 558.11, ALogP 5.75, HBA 9, HBD 1, PSA 79.18, QED 0.28
Compound (SMILES): CN1CCN(C2=Nc3cc(F)ccc3N(C)c3ccc(Cl)cc32)CC1
InChIKey: DGBFDSJYMVTWOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of wild type phosphorylated form of PAK1 (249 to 545) (unknown origin) expressed in Escherichia coli using 5-Fluo-Ahx-AKRRRLSSLRA-COOH as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by Caliper assay
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 358.85, ALogP 3.89, HBA 4, HBD 0, PSA 22.08, QED 0.71
Compound (SMILES): CCN1c2ccc(F)cc2N=C(N2CCN(C)CC2)c2cc(Cl)ccc21
InChIKey: NQBRFDSRSGHBBK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to PAK1 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 372.88, ALogP 4.28, HBA 4, HBD 0, PSA 22.08, QED 0.75
Compound (SMILES): CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C(=O)OC(C)(C)C)C2)c2cc(Cl)ccc21
InChIKey: GKEGWJJRPYLMOW-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Binding affinity to PAK1 (unknown origin) expressed in HEK293 cells after 1 hr by qPCR analysis
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 458.97, ALogP 5.63, HBA 5, HBD 1, PSA 57.17, QED 0.63
Compound (SMILES): CCN1c2ccc(F)cc2N=C(N[C@H]2CCN(C(=O)NC(C)(C)C)C2)c2cc(Cl)ccc21
InChIKey: NIVBGOGCJSMNMG-KRWDZBQOSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of wild type dephosphorylated form of PAK1 (249 to 545) (unknown origin) expressed in Escherichia coli using 5-Fluo-Ahx-AKRRRLSSLRA-COOH as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by Caliper assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.98, ALogP 5.2, HBA 4, HBD 2, PSA 59.97, QED 0.65
Compound (SMILES): CC(C)NC(=O)N1CC[C@H](NC2=Nc3cc(F)ccc3N(CC(F)F)c3ccc(Cl)cc32)C1
InChIKey: OINGHOPGNMYCAB-INIZCTEOSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of wild type dephosphorylated form of PAK1 (249 to 545) (unknown origin) expressed in Escherichia coli using 5-Fluo-Ahx-AKRRRLSSLRA-COOH as substrate preincubated for 60 mins followed by substrate addition measured after 60 mins by Caliper assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 479.93, ALogP 5.06, HBA 4, HBD 2, PSA 59.97, QED 0.64
Compound (SMILES): O=C(Nc1ccc(I)cc1)C(=O)Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1
InChIKey: WYXKKFORWNIOFC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of phosphatase activity of human PTPgamma using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 579.37, ALogP 3.44, HBA 5, HBD 4, PSA 141.67, QED 0.2
Compound (SMILES): O=C(Nc1ccc(NC(=O)C(c2ccccc2)S(=O)(=O)O)cc1)C(=O)Nc1ccc(-c2ccccc2)cc1
InChIKey: UNNZCNDZZKUQJC-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of phosphatase activity of human PTPgamma using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.57, ALogP 4.5, HBA 5, HBD 4, PSA 141.67, QED 0.21
Compound (SMILES): CC(C)c1ccc(NC(=O)C(=O)Nc2ccc(NC(=O)C(c3ccccc3)S(=O)(=O)O)cc2)cc1
InChIKey: YIYXIVBATWWRQJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P23470
Assay: Inhibition of phosphatase activity of human PTPgamma using pNPP as a substrate after 10 mins by spectrophotometer analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 495.56, ALogP 3.95, HBA 5, HBD 4, PSA 141.67, QED 0.29
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: CEICQMBWAQAIQX-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of N-(2-chloro-6-fluorobenzyl)-N-((20-methoxy-[1,10-biphenyl]-4-yl)methyl)benzenesulfonamide -induced co-activator europium-labeled SRC1 peptide recruitment after 1 hr by LANCE-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 532.37, ALogP 6.53, HBA 4, HBD 1, PSA 72.47, QED 0.38
Compound (SMILES): CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CCC[C@H]3C(N)=O)sc1-2
InChIKey: JSMXJRIHRUPKQF-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 405.55, ALogP 3.14, HBA 6, HBD 2, PSA 101.21, QED 0.8
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)Nc1nc2c(s1)-c1nc(CC3CC3)sc1CC2
InChIKey: LJLSVPOGVRGWSF-NSHDSACASA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 403.53, ALogP 2.8, HBA 6, HBD 2, PSA 101.21, QED 0.82
Compound (SMILES): CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CCC[C@@]3(C)C(N)=O)sc1-2
InChIKey: WHJMFYBWPAIUAU-IBGZPJMESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of N-terminal myristoylated human PI3Kgamma expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 419.58, ALogP 3.53, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): CC(C)(C)c1nc2c(s1)CCc1nc(NC(=O)N3CC[C@@H]4C[C@@]43C(N)=O)sc1-2
InChIKey: DSQLRBWAJKNKPQ-HOGDKLEQSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 417.56, ALogP 3.14, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): C[C@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: LOEKGCYPMNBADZ-ZANVPECISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.58, ALogP 3.39, HBA 6, HBD 2, PSA 101.21, QED 0.78
Compound (SMILES): C[C@@H]1CCN(C(=O)Nc2nc3c(s2)-c2nc(C(C)(C)C)sc2CC3)[C@@H]1C(N)=O
InChIKey: LOEKGCYPMNBADZ-RNCFNFMXSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of N-terminal myristoylated human PI3Kalpha expressed in Rat1 cells assessed as inhibition of Akt phosphorylatuion at Ser473 by ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 419.58, ALogP 3.39, HBA 6, HBD 2, PSA 101.21, QED 0.78