lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S1(=O)C=Cc2cc(Cl)cc(Cl)c2O1
InChIKey: PSVKLEMPCAGEHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 251.09, ALogP 2.69, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccccc4)nn3)ccc2O1
InChIKey: QPIOYQHQKNXZCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 7760 nM (pChEMBL 5.110000133514404)
Descriptors: MW 325.35, ALogP 2.63, HBA 6, HBD 0, PSA 74.08, QED 0.68
Compound (SMILES): COC(=O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: RBLLOHOTIYAAOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 6330 nM (pChEMBL 5.199999809265137)
Descriptors: MW 307.29, ALogP 0.75, HBA 8, HBD 0, PSA 100.38, QED 0.6
Compound (SMILES): CCOC(=O)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: CKTQOKVHYJKNMZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 9210 nM (pChEMBL 5.039999961853027)
Descriptors: MW 321.31, ALogP 1.14, HBA 8, HBD 0, PSA 100.38, QED 0.62
Compound (SMILES): C[Si](C)(C)c1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: AZIZDXJGHAGKNH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 321.43
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(CO)nn3)ccc2O1
InChIKey: FSIMAZIDIMSLOP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 9290 nM (pChEMBL 5.03000020980835)
Descriptors: MW 279.28, ALogP 0.45, HBA 7, HBD 1, PSA 94.31, QED 0.8
Compound (SMILES): CCN(CC)Cc1cn(-c2ccc3c(c2)C=CS(=O)(=O)O3)nn1
InChIKey: IELXQZMNQOZGBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 9370 nM (pChEMBL 5.03000020980835)
Descriptors: MW 334.4, ALogP 1.8, HBA 7, HBD 0, PSA 77.32, QED 0.78
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4ccc(OC(F)(F)F)cc4)nn3)ccc2O1
InChIKey: AHDBCRUSRJUFHQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 9640 nM (pChEMBL 5.019999980926514)
Descriptors: MW 409.35, ALogP 3.53, HBA 7, HBD 0, PSA 83.31, QED 0.62
Compound (SMILES): COc1ccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)cc1
InChIKey: MYGNMPNPSLIBHM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 9350 nM (pChEMBL 5.03000020980835)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): O=S1(=O)C=Cc2cc(-n3cc(-c4cccc(C(F)(F)F)c4)nn3)ccc2O1
InChIKey: KWCHTJIVCWOEQW-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 7720 nM (pChEMBL 5.110000133514404)
Descriptors: MW 393.35, ALogP 3.65, HBA 6, HBD 0, PSA 74.08, QED 0.62
Compound (SMILES): COc1cccc(-c2cn(-c3ccc4c(c3)C=CS(=O)(=O)O4)nn2)c1
InChIKey: NMQKXXPUGDIISQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of full length human recombinant CA2 cytosolic isoform after 6 hrs by stopped-flow CO2 hydration method
Measurement: Ki = 8610 nM (pChEMBL 5.070000171661377)
Descriptors: MW 355.38, ALogP 2.64, HBA 7, HBD 0, PSA 83.31, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: CYXJGNUHXUIEQM-MOAULALOSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Competitive inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK293T cells after 4 hrs by SDS-PAGE analysis in presence of BODIPY-BODIPY-TMR-epoxomicin
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 653.85, ALogP 3.71, HBA 7, HBD 4, PSA 196.22, QED 0.11
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1)C(C)C
InChIKey: YHIZZZRSMFJLII-CMSKXGNJSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Inhibition of trypsin-like activity of proteasome in human RPMI-8226 cells after 6 hrs by proteasomeGlo assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 574.7, ALogP 0.68, HBA 8, HBD 6, PSA 187.92, QED 0.2
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccncc1)NC(=O)[C@H](Cc1ccccc1)N=[N+]=[N-])C(=O)N[C@H](/C=C/S(C)(=O)=O)Cc1ccc(CN)cc1
InChIKey: YIGNKMPOJDLDAJ-BZNPCLEFSA-N
Target: Proteasome Macropain subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P49721
Assay: Competitive inhibition of trypsin-like activity of proteasome beta 2 subunit in HEK293T cells after 4 hrs by SDS-PAGE analysis in presence of BODIPY-BODIPY-TMR-epoxomicin
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 688.85, ALogP 3.31, HBA 8, HBD 4, PSA 209.11, QED 0.09
Compound (SMILES): COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(=O)C2COCCN2C)c1
InChIKey: XFROBWVHVSYXPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human recombinant CCR4 receptor expressed in CHO cell membranes by [35S]GTPgammaS binding assay
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 590.13, ALogP 3.56, HBA 9, HBD 2, PSA 114.79, QED 0.31
Compound (SMILES): Cc1cc(C2CC=CCN(C)C2)ccc1Cl
InChIKey: MMBDWDAKDCKUAX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 235.76, ALogP 3.62, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): Cc1cc(C2CC=CCNC2)ccc1Cl
InChIKey: KRNOLRHDBBTXOP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 221.73, ALogP 3.28, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Fc1ccc(C2CC=CCNC2)cc1Cl
InChIKey: PTKQUPHPZRJQRH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 225.69, ALogP 3.11, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): Clc1ccc(C2CC=CCNC2)cc1
InChIKey: IGHNBPCIIFLLHN-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 207.7, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Clc1cccc(C2CC=CCNC2)c1
InChIKey: NWTJKIVXQLVNCQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human recombinant NET expressed in HEK cells
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 207.7, ALogP 2.97, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CN1CC=CCC(c2cc3ccccc3o2)C1
InChIKey: LBMMBEDCUJAMIZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 227.31, ALogP 3.41, HBA 2, HBD 0, PSA 16.38, QED 0.69
Compound (SMILES): C1=CCC(c2cc3ccccc3o2)CNC1
InChIKey: IHFKHNCURWJDHC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 213.28, ALogP 3.07, HBA 2, HBD 1, PSA 25.17, QED 0.74
Compound (SMILES): CN1CCCCC(c2ccc(Cl)c(Cl)c2)C1
InChIKey: NYADKXRJISYHGA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human recombinant DAT expressed in HEK cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 258.19, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Clc1ccc(C2CCCCNC2)cc1Cl
InChIKey: CWYBNSVSYKQGJB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 244.16, ALogP 3.85, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): OCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: ODFLDWCDMOARBM-LBPRGKRZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.2, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: RZPGXWQFZWSYES-ZDUSSCGKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 300.23, ALogP 3.99, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCC[C@]1(c2ccc(Cl)c(Cl)c2)CCCCNC1
InChIKey: XXTLAOZBJDRYIU-CQSZACIVSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human recombinant SERT expressed in HEK cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 288.22, ALogP 3.39, HBA 2, HBD 2, PSA 32.26, QED 0.89
Compound (SMILES): CNc1nc(Nc2cn(C)nc2C)ncc1C(F)(F)F
InChIKey: UTBRMMZZLJGOHJ-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 286.26, ALogP 2.32, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CNc1nc(Nc2cnn(C)c2C)ncc1C(F)(F)F
InChIKey: XFRKATXKXCYIJI-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 286.26, ALogP 2.32, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CNc1nc(Nc2cnn(C)c2Cl)ncc1C(F)(F)F
InChIKey: QSRNIRWKKRHBNL-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 306.68, ALogP 2.67, HBA 6, HBD 2, PSA 67.66, QED 0.91
Compound (SMILES): CNc1nc(Nc2cnn(CC(C)(C)O)c2Cl)ncc1C(F)(F)F
InChIKey: IKBCWJODRQLGHR-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged LRRK2 (unknown origin) G2019S mutant after 1 hr by HTRF assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 364.76, ALogP 2.9, HBA 7, HBD 3, PSA 87.89, QED 0.76
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4ccccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
InChIKey: ZLPUERMAGNHUAF-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 928.57, ALogP 8.44, HBA 11, HBD 2, PSA 127.84, QED 0.09
Compound (SMILES): CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)Nc2ncnc3c2CCN(C2CCN(Cc4cc(F)ccc4-c4ccc(Cl)cc4)CC2)C3)cc1S(=O)(=O)C(F)(F)F
InChIKey: ZURNBNBFNSFMLM-UUWRZZSWSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 946.56, ALogP 8.58, HBA 11, HBD 2, PSA 127.84, QED 0.07
Compound (SMILES): CC(c1ccccc1-c1ccc(Cl)cc1)N1CCC(N2CCc3c(ncnc3NS(=O)(=O)c3ccc(N[C@H](CCN(C)C)CSc4ccccc4)c(S(=O)(=O)C(F)(F)F)c3)C2)CC1
InChIKey: SFKFJKZVOGQGAY-MGCITJBXSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2/biotinylated BAK (unknown origin) interaction incubated for 1 hr by surface plasmon resonance analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 942.6, ALogP 9, HBA 11, HBD 2, PSA 127.84, QED 0.09
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccn[nH]1
InChIKey: HWZRSTGNKARGTN-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 458.91, ALogP 4.05, HBA 8, HBD 2, PSA 133.65, QED 0.44
Compound (SMILES): CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2ccc(S(=O)(=O)Nc3cscn3)cc2C#N)C1
InChIKey: OGBDDOBYHJYBFF-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.06, ALogP 5, HBA 9, HBD 1, PSA 113.14, QED 0.33
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: FVGGAZKZIUTNLQ-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 472.94, ALogP 4.06, HBA 9, HBD 1, PSA 122.79, QED 0.45
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: ZPWWVFANUGXHSA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 500.36, ALogP 4.98, HBA 8, HBD 1, PSA 99, QED 0.4
Compound (SMILES): O=S(=O)(Nc1nncs1)c1cc(Cl)c(Oc2ccc(C(F)(F)F)cc2-c2ccnnc2)cc1F
InChIKey: ZAGGUCLXSCVDCK-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35498
Assay: Inhibition of human NaV1.1 expressed in HEK cells assessed as half inactivation potential at -120 mV holding potential by automated patch clamp method
Measurement: IC50 = 8750 nM (pChEMBL 5.059999942779541)
Descriptors: MW 531.9, ALogP 5.4, HBA 8, HBD 1, PSA 106.96, QED 0.33
Compound (SMILES): O=C(O)c1cc2c(s1)CCC2
InChIKey: XSFUFVBXPLWNBK-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Inhibition of human recombinant N-terminal His-tagged DAO expressed in Escherichia coli BL21(DE3) using D-alanine as substrate by colorimetric assay
Measurement: IC50 = 59800 nM (pChEMBL 4.21999979019165)
Descriptors: MW 168.22, ALogP 1.94, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2CO)cc1
InChIKey: XCDUUGYZODDUMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase1 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 415.45, ALogP 0.26, HBA 7, HBD 3, PSA 169.7, QED 0.41
Compound (SMILES): NS(=O)(=O)c1cccc(S(N)(=O)=O)c1
InChIKey: HUYYFHGIHVULSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 236.27, ALogP -1.02, HBA 4, HBD 2, PSA 120.32, QED 0.68
Compound (SMILES): NS(=O)(=O)c1cc(Cl)cc(Cl)c1O
InChIKey: ZJLNEJARVJZSHY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human Carbonic anhydrase1 using CO2 as substrate preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 242.08, ALogP 1.35, HBA 3, HBD 2, PSA 80.39, QED 0.78
Compound (SMILES): Cc1ccc(C2=NN(C(N)=S)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: QAEQSYBSVNAKON-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 345.47, ALogP 4.54, HBA 2, HBD 1, PSA 41.62, QED 0.69
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cncc5nccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: QAZSOKNYSVTMPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase Q252H mutant (unknown origin)
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc2nccn12
InChIKey: VSJSIOZQNZPUAV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase Q252H mutant (unknown origin)
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cnccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: WCWDBZHYAHZGNZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase Q252H mutant (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5cccnn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: KZYSNMDDKMTSHZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase Q252H mutant (unknown origin)
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 537.55, ALogP 3.27, HBA 8, HBD 2, PSA 95.62, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1ncc(Nc2ccccc2)cn1
InChIKey: ZJKZZFVTJGIADM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 552.56, ALogP 6.44, HBA 6, HBD 2, PSA 84.73, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cnc5ccccn45)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: OZLFFPLKFGJQDT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 536.56, ALogP 3.88, HBA 7, HBD 2, PSA 82.73, QED 0.39
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4cccnc4)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: NWKLIKWHLFEAFY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 497.53, ALogP 3.63, HBA 6, HBD 2, PSA 78.32, QED 0.54
Compound (SMILES): CN1CCN(Cc2ccc(NC(=O)Nc3cc(C#Cc4ccc(N)nc4)n(C)n3)cc2C(F)(F)F)CC1
InChIKey: SWWHQLAUNHTMIH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 512.54, ALogP 3.21, HBA 7, HBD 3, PSA 104.34, QED 0.46
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2cccnn12
InChIKey: SQJDLYFEJSIHPR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 532.57, ALogP 4.46, HBA 6, HBD 1, PSA 65.77, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1C#Cc1cnc2ccccn12
InChIKey: NYKXOFIGGDPRIF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 561.61, ALogP 4.42, HBA 6, HBD 2, PSA 73.11, QED 0.34
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cn3ccnc3)c(C(F)(F)F)c2)cc1C#Cc1cncnc1
InChIKey: FRSWPGKMMGVEGT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Abl1 kinase (unknown origin) using Tyr 6 peptide as substrate assessed as residual enzyme activity after every 10 secs measured for 10 mins by platform assay
Measurement: IC50 = 228 nM (pChEMBL 6.639999866485596)
Descriptors: MW 461.45, ALogP 4.7, HBA 5, HBD 1, PSA 72.7, QED 0.45
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1ccnc(N)c1
InChIKey: GGHBVUAXMMWOPA-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 484.95, ALogP 4.3, HBA 9, HBD 2, PSA 143.88, QED 0.41
Compound (SMILES): Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: ZYSCOUXLBXGGIM-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 500.36, ALogP 5.15, HBA 7, HBD 3, PSA 122.99, QED 0.34
Compound (SMILES): CCN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1
InChIKey: FUEMKENJKYZACX-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 3234 nM (pChEMBL 5.489999771118164)
Descriptors: MW 552.03, ALogP 5.41, HBA 8, HBD 1, PSA 89.35, QED 0.31
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(C(F)(F)F)cc1-c1ccnnc1
InChIKey: XURGDBWYPRLMBT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 1271 nM (pChEMBL 5.900000095367432)
Descriptors: MW 504.48, ALogP 4.48, HBA 9, HBD 1, PSA 130.75, QED 0.41
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1N
InChIKey: DQMMXAIHRCDFHS-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 894 nM (pChEMBL 6.050000190734863)
Descriptors: MW 473.93, ALogP 3.63, HBA 9, HBD 3, PSA 159.67, QED 0.38
Compound (SMILES): O=C(N[C@H]1CCC[C@H](CO)C1)C1CCN(c2nc3cc(Cl)c(-c4ccc(Cl)cc4)cc3o2)CC1
InChIKey: CPDNPVKDQXLYHO-JXFKEZNVSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LOX in human 1483 cells assessed as eicosanoid level incubated for 15 mins by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 502.44, ALogP 5.69, HBA 5, HBD 2, PSA 78.6, QED 0.47
Compound (SMILES): NC(=S)N1N=C(c2ccc(Cl)c(Cl)c2)CC1c1ccc2ccccc2c1
InChIKey: PMNCGPKTYMEYRZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 400.33, ALogP 5.54, HBA 2, HBD 1, PSA 41.62, QED 0.57
Compound (SMILES): COc1ccc(C2=NN(c3ccccc3)C(c3cccc4ccccc34)C2)cc1
InChIKey: UGQFOLZMNOEWLQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 378.48, ALogP 6.2, HBA 3, HBD 0, PSA 24.83, QED 0.42
Compound (SMILES): Cc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1
InChIKey: MDZUGYWTXFSAGX-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 362.48, ALogP 6.5, HBA 2, HBD 0, PSA 15.6, QED 0.41
Compound (SMILES): Clc1ccc(C2=NN(c3ccccc3)C(c3ccc4ccccc4c3)C2)cc1Cl
InChIKey: PWQAYVPGWSRNKH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 417.34, ALogP 7.5, HBA 2, HBD 0, PSA 15.6, QED 0.34
Compound (SMILES): COc1ccc(C2=NN(C(N)=S)C(c3cccc4ccccc34)C2)cc1
InChIKey: AXCWTPZBNBDGJR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human recombinant HER-2 cytoplasmic domain (676 to 1245) autophosphorylation after 1 hr
Measurement: IC50 = 4180 nM (pChEMBL 5.380000114440918)
Descriptors: MW 361.47, ALogP 4.24, HBA 3, HBD 1, PSA 50.85, QED 0.71
Compound (SMILES): O=C(NCC(=O)c1ccccc1)Nc1ccc2nnsc2c1
InChIKey: PKHSKYFMULMNOC-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using histone H4 (1 to 24) as substrate after 1 hr by scintillation proximity assay in presence of [3H]-S-adenosylmethionine
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 312.35, ALogP 2.7, HBA 5, HBD 2, PSA 83.98, QED 0.73
Compound (SMILES): C[n+]1c(C#Cc2ccc(-c3ccccc3)cc2)cccc1C#Cc1ccc(-c2ccccc2)cc1
InChIKey: RTXUCZCQTDIGRM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human Kv11.1 expressed in HEK293 cells assessed as inhibition of channel tail current at holding potential -80 mV by whole cell voltage clamp assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 446.57, ALogP 6.64, HBA 0, HBD 0, PSA 3.88, QED 0.21
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3cscn3)cc2F)C1
InChIKey: YOMNBFDPZACIQP-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 15124 nM (pChEMBL 4.820000171661377)
Descriptors: MW 538, ALogP 5.02, HBA 8, HBD 1, PSA 89.35, QED 0.36
Compound (SMILES): N#Cc1cc(S(=O)(=O)Nc2ncns2)ccc1Oc1ccc(Cl)cc1-c1cn[nH]c1
InChIKey: REYUORGZKYONMN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 458.91, ALogP 4.05, HBA 8, HBD 2, PSA 133.65, QED 0.44
Compound (SMILES): Cn1nccc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1F
InChIKey: ZWQHQPKNAATKSU-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 (unknown origin)
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 483.91, ALogP 4.46, HBA 8, HBD 1, PSA 99, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)N(CCCN)[C@@H](c2oc3cc(Cl)ccc3c(=O)c2Cc2ccccc2)C(C)C)cc1
InChIKey: PGXYIBJJCLWJST-MUUNZHRXSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Binding affinity to Eg5 D130V mutant (unknown origin) by ITC study
Measurement: Kd = 543 nM (pChEMBL 6.260000228881836)
Descriptors: MW 517.07, ALogP 6.53, HBA 4, HBD 1, PSA 76.54, QED 0.27
Compound (SMILES): Cc1cccc(N2CNC(=O)C23CCN(C[C@H](C)NC(=O)c2ccc(Br)cc2)CC3)c1
InChIKey: MCDNCMGVHBZICR-SFHVURJKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 485.43, ALogP 3.3, HBA 4, HBD 2, PSA 64.68, QED 0.68
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nnc(/C=C/c3nnc(-c4ccc(C#N)cc4)o3)n2-c2ccccc2Cl)nc1
InChIKey: HIWVLHPKZNBSBE-OUKQBFOZSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 58.1 nM (pChEMBL 7.239999771118164)
Descriptors: MW 529.97, ALogP 4.48, HBA 10, HBD 0, PSA 140.45, QED 0.31
Compound (SMILES): Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2cscn2)cc1Cl
InChIKey: QCDLGAPJZJODRJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 533.92, ALogP 5.52, HBA 7, HBD 3, PSA 122.99, QED 0.28
Compound (SMILES): Cc1[nH]ncc1-c1cc(C(F)(F)F)ccc1Oc1ccc(S(=O)(=O)Nc2ncns2)cc1C#N
InChIKey: WQSUNLAAABNZKE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 506.49, ALogP 4.72, HBA 8, HBD 2, PSA 133.65, QED 0.39
Compound (SMILES): CN1CC(n2nccc2-c2cc(Cl)ccc2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)C1
InChIKey: QESPTBXFDDSHIF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 538.99, ALogP 4.41, HBA 9, HBD 1, PSA 102.24, QED 0.37
Compound (SMILES): Nc1n[nH]cc1-c1cc(C(F)(F)F)ccc1Oc1cc(F)c(S(=O)(=O)Nc2nncs2)cc1Cl
InChIKey: LRAAZMNBUIISTO-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 534.9, ALogP 4.91, HBA 8, HBD 3, PSA 135.88, QED 0.3
Compound (SMILES): C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)nc(-c2cccc3[nH]ccc23)n1
InChIKey: SCGCBAAYLFTIJU-CQSZACIVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha-mediated AKT phosphorylation at threonine 308 in human BT474 cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.52, ALogP 2.88, HBA 6, HBD 1, PSA 88.18, QED 0.71
Compound (SMILES): CC(C)(c1cc(N2CCOCC2)nc(-c2cccc3[nH]ccc23)n1)S(C)(=O)=O
InChIKey: TYPBASYBSGLAOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.5, ALogP 2.74, HBA 6, HBD 1, PSA 88.18, QED 0.72
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CC1
InChIKey: UUEAFRKZMCDHFV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 398.49, ALogP 2.5, HBA 6, HBD 1, PSA 88.18, QED 0.73
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCOCC1
InChIKey: FMFDMLOLARMKOL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 442.54, ALogP 2.51, HBA 7, HBD 1, PSA 97.41, QED 0.66
Compound (SMILES): CS(=O)(=O)C1(c2cc(N3CCOCC3)nc(-c3cccc4[nH]ccc34)n2)CCNCC1
InChIKey: OEVJSSULLRZFHY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 441.56, ALogP 2.08, HBA 7, HBD 2, PSA 100.21, QED 0.64
Compound (SMILES): NC1(C(=O)N[C@@H](CCN2CCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: KSXFPISTQAHGIE-NRFANRHFSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 482.03, ALogP 3.25, HBA 6, HBD 3, PSA 103.17, QED 0.48
Compound (SMILES): NC1(C(=O)N[C@@H](CCN2CCCCC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: GWYVKALUKYVOPI-QFIPXVFZSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 496.06, ALogP 3.64, HBA 6, HBD 3, PSA 103.17, QED 0.46
Compound (SMILES): NC(=O)C(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: CAIYLCVURWLDCG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 427.9, ALogP 1.25, HBA 6, HBD 4, PSA 143.02, QED 0.48
Compound (SMILES): CS(=O)(=O)NCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: GHETXRUUPUTFCN-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 506.03, ALogP 1.71, HBA 7, HBD 4, PSA 146.1, QED 0.36
Compound (SMILES): NC1(C(=O)NC(CO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: ZVHIYNJZANDKEG-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 414.9, ALogP 1.76, HBA 6, HBD 4, PSA 120.16, QED 0.5
Compound (SMILES): NC1(C(=O)NC(CCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: JDUBGYFRJFOXQC-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 428.92, ALogP 2.15, HBA 6, HBD 4, PSA 120.16, QED 0.48
Compound (SMILES): NC1(C(=O)NC(CCCO)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: LDSYQXFMCPTTQM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 442.95, ALogP 2.54, HBA 6, HBD 4, PSA 120.16, QED 0.45
Compound (SMILES): COCCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: IDQNLUQAYNKBEW-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 442.95, ALogP 2.8, HBA 6, HBD 3, PSA 109.16, QED 0.52
Compound (SMILES): NC1(C(=O)N[C@@H](CCO)c2ccc(Cl)cc2)CCN(c2nc[nH]c3nccc2-3)CC1
InChIKey: JDUBGYFRJFOXQC-KRWDZBQOSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of N-terminal His6-tagged TEV protease fused wild-type AKT2 (2 to 447 residues) (unknown origin) expressed in Sf9 cells by HTRF KinEASE assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.92, ALogP 2.1, HBA 6, HBD 4, PSA 120.16, QED 0.48
Compound (SMILES): C[C@@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RCUDMUZVZCVJCO-CYBMUJFWSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 398.9, ALogP 2.79, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): C[C@H](NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: RCUDMUZVZCVJCO-ZDUSSCGKSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 398.9, ALogP 2.79, HBA 5, HBD 3, PSA 99.93, QED 0.63
Compound (SMILES): Cc1c(C(=O)NS(C)(=O)=O)c(-c2cccc(N3CCN(c4ccc(NS(=O)(=O)c5ccc(N[C@H](CCN(C)C)CSc6ccccc6)c([N+](=O)[O-])c5)cc4)CC3)c2)c(-c2ccc(Cl)cc2)n1C(C)C
InChIKey: GISBATIMZJHKJK-RRHRGVEJSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to BCL-XL (unknown origin) after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 1013.71
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-]
InChIKey: WACJFKOYGMVMHE-UFGQHTETSA-N
Target: Hemagglutinin-neuraminidase (SINGLE PROTEIN), Human parainfluenza virus 1
UniProt: Q06992
Assay: Inhibition of human parainfluenza virus type 1 Sendai Hemagglutinin-Neuraminidase infected in chicken RBC assessed as reduction in virus-induced hemagglutination of erythrocytes pre incubated for 20 mins followed by addition of chicken erythrocytes measured after 90 mins
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.27, ALogP -1.75, HBA 7, HBD 5, PSA 185.08, QED 0.22
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIKey: XUHZZDAPCLYTNF-SECBINFHSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 338.37, ALogP 0.94, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): CC(C)(C)[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CC(C#N)C1
InChIKey: SIEMFXMJGAMFQR-INIZCTEOSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Binding affinity to JAK1 (unknown origin)
Measurement: Kd = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.45, ALogP 1.96, HBA 5, HBD 2, PSA 114.77, QED 0.84
Compound (SMILES): N#CC1CN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: MIHIZGXUSZQEJD-OAHLLOKOSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 364.41, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.83
Compound (SMILES): N#C[C@H]1CCN(C(=O)[C@H](NC(=O)c2c[nH]c3ncc(C4CC4)nc23)C2CC2)C1
InChIKey: WRLLXWRAXRGFBQ-BDJLRTHQSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human whole blood expressing CD13 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 378.44, ALogP 1.72, HBA 5, HBD 2, PSA 114.77, QED 0.82
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C
InChIKey: YCFLEMHGWPQDSP-VIFPVBQESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 286.38, ALogP 3, HBA 3, HBD 2, PSA 70.67, QED 0.91
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)O
InChIKey: ODYYFDDUIDLRBK-QMMMGPOBSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 288.35, ALogP 1.72, HBA 4, HBD 3, PSA 90.9, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(C)(C)C#N
InChIKey: KWQZARKJYBFQDG-VIFPVBQESA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 214 nM (pChEMBL 6.670000076293945)
Descriptors: MW 297.36, ALogP 2.5, HBA 4, HBD 2, PSA 94.46, QED 0.91
Compound (SMILES): C[C@@H](NC(=O)c1c[nH]c2ncc(C3CC3)nc12)C(=O)N1CCC(C#N)C1
InChIKey: CAQNSLRCRMSKBV-NFJWQWPMSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3/JAK1 in human PBMC expressing CD3 assessed as inhibition of IL-2-stimulated STAT5a phosphorylation after 30 mins by flow cytometric analysis
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 352.4, ALogP 1.33, HBA 5, HBD 2, PSA 114.77, QED 0.86
Compound (SMILES): COc1cc(Oc2ccccc2)ccc1-c1nc([C@H]2C[C@@](C)(O)C2)n2ccnc(N)c12
InChIKey: PILAMBNAJPBLFA-RWXRFDSASA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 (unknown origin)
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 416.48, ALogP 4.41, HBA 7, HBD 2, PSA 94.9, QED 0.5
Compound (SMILES): CCC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(Cl)cc1
InChIKey: ZFMRDRXPXZUHDB-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 412.93, ALogP 3.18, HBA 5, HBD 3, PSA 99.93, QED 0.6
Compound (SMILES): NC1(C(=O)NC(c2ccc(Cl)cc2)C2CC2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: BMNSOVCKJXEHNM-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 424.94, ALogP 3.18, HBA 5, HBD 3, PSA 99.93, QED 0.58
Compound (SMILES): NC1(C(=O)NC(c2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: LEFZGZYEAILDKJ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 460.97, ALogP 3.81, HBA 5, HBD 3, PSA 99.93, QED 0.42
Compound (SMILES): NC1(C(=O)NC(Cc2ccccc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
InChIKey: QGYPCOPTJYNXJQ-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 475, ALogP 4.01, HBA 5, HBD 3, PSA 99.93, QED 0.39
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccccc1
InChIKey: YNLYLPHADLWJIV-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 364.45, ALogP 2.13, HBA 5, HBD 3, PSA 99.93, QED 0.66
Compound (SMILES): CC(NC(=O)C1(N)CCN(c2ncnc3[nH]ccc23)CC1)c1ccc(F)cc1
InChIKey: NYQLHIXUWWCSBD-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of recombinant Akt2 (unknown origin) using 5-FAM-labeled peptide as substrate after 1 hr by caliper off-chip incubation mobility shift assay
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 382.44, ALogP 2.27, HBA 5, HBD 3, PSA 99.93, QED 0.64