lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: DIVGJQZFKFSARP-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.79, ALogP 4.52, HBA 3, HBD 1, PSA 62.12, QED 0.64
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCN2CCOCC2)cc1
InChIKey: GYYJOGKYMRDFFT-UYRXBGFRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.86, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCN(C)C
InChIKey: JUWUNGUBIMHNLC-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 372.85, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1OC
InChIKey: DKKFMMDRKYXYPN-PDGQHHTCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 400.91, ALogP 4.56, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): COc1cc(OCCN(C)C)ccc1/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: ROROMKAELHOCFQ-YVLHZVERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): N#Cc1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: FQDIGXOCAYDXKU-NHDPSOOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 386.84, ALogP 5.28, HBA 3, HBD 1, PSA 62.12, QED 0.62
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: KQROASLDDHODIU-MTJSOVHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 419.86, ALogP 5.2, HBA 4, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): N#Cc1cccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)c1
InChIKey: RQKNXSZWUIQSEC-NHDPSOOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 386.84, ALogP 5.28, HBA 3, HBD 1, PSA 62.12, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc(Oc3ccc(/C=C4\C(=O)Nc5ccc(Cl)cc54)cc3)cc2)cn1
InChIKey: QWDBKQQUJUFCHM-FMCGGJTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 427.89, ALogP 6.12, HBA 4, HBD 1, PSA 56.15, QED 0.4
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: GMYSOINRJLKZRC-RTKJFNHXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 368.44, ALogP 5.66, HBA 4, HBD 1, PSA 57.06, QED 0.48
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1S(C)(=O)=O
InChIKey: JTPZWWYBRZKSDB-QPEQYQDCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 363.82, ALogP 3.24, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1-n1cnc(C)c1
InChIKey: LUWKNOZCOHZTLD-APSNUPSMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.82, ALogP 4.34, HBA 4, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C3\C(=O)Nc4ccc(Cl)cc43)ccc21
InChIKey: VFNSOYZWZXNWDN-WQRHYEAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.83, ALogP 5.48, HBA 2, HBD 1, PSA 34.03, QED 0.45
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C3\C(=O)Nc4ccccc43)ccc21
InChIKey: JMMZHWFEOFADJP-AQTBWJFISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 324.38, ALogP 4.82, HBA 2, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCCCl)cc1
InChIKey: PFBSBFFUFZPNAB-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.23, ALogP 4.84, HBA 2, HBD 1, PSA 38.33, QED 0.48
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(O)cc1
InChIKey: UKVCHQYKDKIMCB-QPEQYQDCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 271.7, ALogP 3.54, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: VFGCMJDXLFMWON-ZSOIEALJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 285.73, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: HPTWABVHEZXCFE-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 327.81, ALogP 5.01, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21
InChIKey: DPTXJOUVBMUSGY-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of human Cdk1/cyclin B activity
Measurement: EC50 = 20560 nM (pChEMBL 4.690000057220459)
Descriptors: MW 374.51, ALogP 3.4, HBA 8, HBD 3, PSA 87.89, QED 0.53
Compound (SMILES): CCCn1cnc2c(NCC3CC3)nc(N[C@H](CC)CO)nc21
InChIKey: GSKLSOCAAZJDKH-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 318.43, ALogP 2.24, HBA 7, HBD 3, PSA 87.89, QED 0.66
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C)c2n1
InChIKey: JZNKOXKLAMPREP-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 326.4, ALogP 2.16, HBA 7, HBD 3, PSA 87.89, QED 0.62
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2C=C[C@H](C)C(/C(O)=C3\C(=O)[C@H](C(C)C)N([C@H]4O[C@H](C)[C@H](OC(N)=O)[C@H](OC(C)=O)[C@@H]4OC)C3=O)[C@@H]12
InChIKey: IKNUYGJLHHAVHT-VFBNHSMVSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P20831
Assay: Inhibition of Staphylococcus aureus DNA gyrase
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 939.88, ALogP 4.17, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(C)s2)c2ncn(C(C)C)c2n1
InChIKey: ILDBRYFIDOZLPN-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.51, ALogP 3.57, HBA 8, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(C)s2)c2ncn(C)c2n1
InChIKey: JCSMHYPJOXMPEO-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 346.46, ALogP 2.53, HBA 8, HBD 3, PSA 87.89, QED 0.61
Compound (SMILES): CCCn1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21
InChIKey: LKXPLOHGQSEPEM-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.46, ALogP 3.03, HBA 7, HBD 3, PSA 87.89, QED 0.55
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: MPIHOJMBMIMKAJ-KMKOMSMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 429.5, ALogP 5.06, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21
InChIKey: DPTXJOUVBMUSGY-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 374.51, ALogP 3.4, HBA 8, HBD 3, PSA 87.89, QED 0.53
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCCc2nnn[nH]2)cc1
InChIKey: QZFJNOUHWJCUDP-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 381.82, ALogP 3.36, HBA 5, HBD 2, PSA 92.79, QED 0.5
Compound (SMILES): CN(C)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: QDQHDIGFEWFDGQ-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 342.83, ALogP 3.77, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: LVFMFLDRHODBJZ-UYRXBGFRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 370.88, ALogP 4.55, HBA 3, HBD 1, PSA 41.57, QED 0.73
Compound (SMILES): N#CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: DIVGJQZFKFSARP-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.79, ALogP 4.52, HBA 3, HBD 1, PSA 62.12, QED 0.64
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCN2CCOCC2)cc1
InChIKey: GYYJOGKYMRDFFT-UYRXBGFRSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 384.86, ALogP 3.54, HBA 4, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1OCCN(C)C
InChIKey: JUWUNGUBIMHNLC-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 372.85, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CCN(CC)CCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1OC
InChIKey: DKKFMMDRKYXYPN-PDGQHHTCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 400.91, ALogP 4.56, HBA 4, HBD 1, PSA 50.8, QED 0.66
Compound (SMILES): COc1cc(OCCN(C)C)ccc1/C=C1\C(=O)Nc2ccc(Cl)cc21
InChIKey: ROROMKAELHOCFQ-YVLHZVERSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 372.85, ALogP 3.78, HBA 4, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): N#Cc1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: FQDIGXOCAYDXKU-NHDPSOOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 386.84, ALogP 5.28, HBA 3, HBD 1, PSA 62.12, QED 0.62
Compound (SMILES): COC(=O)c1ccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)cc1
InChIKey: KQROASLDDHODIU-MTJSOVHGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 419.86, ALogP 5.2, HBA 4, HBD 1, PSA 64.63, QED 0.46
Compound (SMILES): N#Cc1cccc(COc2ccc(/C=C3\C(=O)Nc4ccc(Cl)cc43)cc2)c1
InChIKey: RQKNXSZWUIQSEC-NHDPSOOVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 386.84, ALogP 5.28, HBA 3, HBD 1, PSA 62.12, QED 0.62
Compound (SMILES): Cc1cn(-c2ccc(Oc3ccc(/C=C4\C(=O)Nc5ccc(Cl)cc54)cc3)cc2)cn1
InChIKey: QWDBKQQUJUFCHM-FMCGGJTJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 427.89, ALogP 6.12, HBA 4, HBD 1, PSA 56.15, QED 0.4
Compound (SMILES): CN(C)c1ccc(/N=N/c2ccc(/C=C3\C(=O)Nc4ccccc43)cc2)cc1
InChIKey: GMYSOINRJLKZRC-RTKJFNHXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 368.44, ALogP 5.66, HBA 4, HBD 1, PSA 57.06, QED 0.48
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1S(C)(=O)=O
InChIKey: JTPZWWYBRZKSDB-QPEQYQDCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 363.82, ALogP 3.24, HBA 4, HBD 1, PSA 72.47, QED 0.85
Compound (SMILES): COc1cc(/C=C2\C(=O)Nc3ccc(Cl)cc32)ccc1-n1cnc(C)c1
InChIKey: LUWKNOZCOHZTLD-APSNUPSMSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 365.82, ALogP 4.34, HBA 4, HBD 1, PSA 56.15, QED 0.7
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C3\C(=O)Nc4ccc(Cl)cc43)ccc21
InChIKey: VFNSOYZWZXNWDN-WQRHYEAKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.83, ALogP 5.48, HBA 2, HBD 1, PSA 34.03, QED 0.45
Compound (SMILES): Cn1c2ccccc2c2cc(/C=C3\C(=O)Nc4ccccc43)ccc21
InChIKey: JMMZHWFEOFADJP-AQTBWJFISA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 27600 nM (pChEMBL 4.559999942779541)
Descriptors: MW 324.38, ALogP 4.82, HBA 2, HBD 1, PSA 34.03, QED 0.5
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(OCCCCl)cc1
InChIKey: PFBSBFFUFZPNAB-YBEGLDIGSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 348.23, ALogP 4.84, HBA 2, HBD 1, PSA 38.33, QED 0.48
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc(O)cc1
InChIKey: UKVCHQYKDKIMCB-QPEQYQDCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 271.7, ALogP 3.54, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: VFGCMJDXLFMWON-ZSOIEALJSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 285.73, ALogP 3.84, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): CCCCOc1ccc(/C=C2\C(=O)Nc3ccc(Cl)cc32)cc1
InChIKey: HPTWABVHEZXCFE-BOPFTXTBSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 327.81, ALogP 5.01, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): CCCn1cnc2c(NCC3CC3)nc(N[C@H](CC)CO)nc21
InChIKey: GSKLSOCAAZJDKH-GFCCVEGCSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 318.43, ALogP 2.24, HBA 7, HBD 3, PSA 87.89, QED 0.66
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccccc2)c2ncn(C)c2n1
InChIKey: JZNKOXKLAMPREP-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 326.4, ALogP 2.16, HBA 7, HBD 3, PSA 87.89, QED 0.62
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(C)s2)c2ncn(C(C)C)c2n1
InChIKey: ILDBRYFIDOZLPN-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 374.51, ALogP 3.57, HBA 8, HBD 3, PSA 87.89, QED 0.56
Compound (SMILES): CC[C@H](CO)Nc1nc(NCc2ccc(C)s2)c2ncn(C)c2n1
InChIKey: JCSMHYPJOXMPEO-LLVKDONJSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 346.46, ALogP 2.53, HBA 8, HBD 3, PSA 87.89, QED 0.61
Compound (SMILES): CCCn1cnc2c(NCc3ccccc3)nc(N[C@H](CC)CO)nc21
InChIKey: LKXPLOHGQSEPEM-OAHLLOKOSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 354.46, ALogP 3.03, HBA 7, HBD 3, PSA 87.89, QED 0.55
Compound (SMILES): O=C1Nc2ccc(Cl)cc2/C1=C/c1cc(Br)c(O)c(Br)c1
InChIKey: MPIHOJMBMIMKAJ-KMKOMSMNSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human H4 cells expressing APP695 assessed as inhibition of Abeta42 production after 20 to 24 hrs by liquid phase electrochemiluminescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 429.5, ALogP 5.06, HBA 2, HBD 2, PSA 49.33, QED 0.62
Compound (SMILES): CCCn1cnc2c(NCc3ccc(C)s3)nc(N[C@H](CC)CO)nc21
InChIKey: DPTXJOUVBMUSGY-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human Cdk2/cyclin A activity
Measurement: EC50 = 3290 nM (pChEMBL 5.480000019073486)
Descriptors: MW 374.51, ALogP 3.4, HBA 8, HBD 3, PSA 87.89, QED 0.53
Compound (SMILES): Cc1cnc(Nc2ccc(N3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIKey: JVDOKQYTTYUYDV-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: AlphaLisa Assay: 1. Add 20 μl of the diluted compound to each well of the 384-well opti plate2. Tap the plate gently3. Add 10 μl of the enzyme to each well of the opti plate4. Cover with plate sealer5. Spin the plate briefly (640 rpm for 30 s) in a plate centrifuge.6. Incubate the plate at room temperature for 10 minutes7. Add 10 μl of the substrate8. Cover with plate sealer9. Spin the plate briefly (640 rpm for 30 s) in a plate centrifuge.10. Cover with plate sealer and incubate at room temperature for 1 hour11. After incubation, transfer 10 μl of reaction mix to fresh wells of a 384-well plate.12. Add 10 μl acceptor bead from working stock.13. Cover with plate sealer14. Spin the plate briefly (640 rpm for 30 s) in a plate centrifuge.15. Cover with plate sealer and incubate at room temperature for 30 minutes16. Add 10 μl donor bead from working stock (in dark).17. Cover with plate sealer18. Spin the plate briefly (640 rpm for 30 s) in a plate centrifuge.19. Cover with plate sealer and incubate at room temperature for 15-30 minutes20. Read the plate in pherastar (alpha screen protocol)
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 509.68, ALogP 4.1, HBA 8, HBD 3, PSA 102.49, QED 0.44
Compound (SMILES): CN(C)CC(=O)NC1CCCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)C1
InChIKey: RGOPHVZLEMGMBZ-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC7
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 427.94, ALogP 3.07, HBA 6, HBD 3, PSA 98.83, QED 0.52
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(-c2csc(N/N=C/c3ccco3)n2)cc1
InChIKey: GWCXEFGKGPBFIY-LICLKQGHSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Agonists for NTR1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493036, AID493055]
Measurement: EC50 = 8510 nM (pChEMBL 5.070000171661377)
Descriptors: MW 376.46, ALogP 3.1, HBA 7, HBD 1, PSA 87.8, QED 0.53
Compound (SMILES): CCOC(=O)c1cccc2[nH]c(-c3ccc(N4CCC(N)C4)cc3)nc12
InChIKey: ZVEAATAOCUCEDL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 350.42, ALogP 2.94, HBA 5, HBD 2, PSA 84.24, QED 0.71
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc([N+](=O)[O-])cc2NC3=O)ccc1O
InChIKey: MDJCUXFFMNEBHG-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.36, ALogP 4.29, HBA 6, HBD 3, PSA 113.73, QED 0.46
Compound (SMILES): Nc1cc(=O)[nH]n1-c1ccccn1
InChIKey: RKYMKZBWOFGDLO-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 176.18, ALogP 0.14, HBA 4, HBD 2, PSA 76.7, QED 0.65
Compound (SMILES): N#C/C(=N/Nc1ccc(OC(F)(F)F)cc1)C(N)=S
InChIKey: TYHJLVQXPFKZIB-IUXPMGMMSA-N
Target: Mitochondrial import inner membrane translocase subunit TIM10 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P87108
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS small molecule inhibitors of tim10-1 yeast via a luminescent assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463190, AID463194, AID504542, AID504544]
Measurement: IC50 = 5240 nM (pChEMBL 5.28000020980835)
Descriptors: MW 288.25, ALogP 2.16, HBA 5, HBD 2, PSA 83.43, QED 0.5
Compound (SMILES): O=C(Nc1n[nH]c2ccc(-c3cn(Cc4ccccc4)nn3)cc12)c1cc(F)ccc1F
InChIKey: HJYHJYGXRBYDIG-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 430.42, ALogP 4.4, HBA 5, HBD 2, PSA 88.49, QED 0.43
Compound (SMILES): NC1CCCCC1Nc1nccc(-c2c[nH]c3ncccc23)n1
InChIKey: XPHWIERLJBFPFV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13188
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK3
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 308.39, ALogP 2.7, HBA 5, HBD 3, PSA 92.51, QED 0.69
Compound (SMILES): COc1nccn2c(-c3ccnc(NCC(C)(C)CO)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: UCOWZARZLHNDKP-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 440.45, ALogP 3.57, HBA 8, HBD 2, PSA 97.46, QED 0.45
Compound (SMILES): CNC(=O)c1cc(-c2ccccc2)[nH]n1
InChIKey: JNPCKQOIIRKYRO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: TYRO3
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 201.23, ALogP 1.44, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): CCNc1nc2cc(Cl)c(OC)cc2nc1NCC
InChIKey: JDIIVNYWTTWCFA-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 280.76, ALogP 3.16, HBA 5, HBD 2, PSA 59.07, QED 0.88
Compound (SMILES): O=C(O)c1cccc(-n2cccc2/C=N/O)c1
InChIKey: OFYDQOMTSGVDQY-MDWZMJQESA-N
Target: Histone-lysine N-methyltransferase NSD2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96028
Assay: PubChem BioAssay. Development of Small Molecule Probes of the Histone Methyltransferase, NSD2 Measured in Biochemical System Using Plate Reader - 7053-01_Inhibitor_Dose_CherryPick_Activity.   (Class of assay: confirmatory) 
Measurement: AC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 230.22, ALogP 1.98, HBA 4, HBD 2, PSA 74.82, QED 0.48
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN)ccc(C(N)=O)c3[nH]2)cc1
InChIKey: AUDNGNGLLRZLDR-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2A
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 308.39, ALogP 2.61, HBA 3, HBD 4, PSA 96.93, QED 0.58
Compound (SMILES): N#Cc1ccc2nc(N)n(-c3nc(-c4ccccc4)cs3)c2c1
InChIKey: KOHNRDPXFDZZJF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 317.38, ALogP 3.6, HBA 6, HBD 1, PSA 80.52, QED 0.61
Compound (SMILES): CN(C)C(=O)c1c(-c2ccc3[nH]ncc3c2)nnn1Cc1ccccc1
InChIKey: MIYRKQLKDQNUKZ-UHFFFAOYSA-N
Target: cAMP-dependent protein kinase catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P17612
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKACA
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 346.39, ALogP 2.57, HBA 5, HBD 1, PSA 79.7, QED 0.62
Compound (SMILES): CCCn1c(/C=N/Nc2nc3ccccc3[nH]2)nc2ccccc21
InChIKey: BKJBGIWYBDUHIM-XDHOZWIPSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 318.38, ALogP 3.77, HBA 5, HBD 2, PSA 70.89, QED 0.43
Compound (SMILES): C/C(=N\NC(=O)c1ccc(OC2OCCOC2Oc2ccc(C(=O)N/N=C(\C)c3ccncc3)cc2)cc1)c1ccncc1
InChIKey: HRDOEMHGWCTKMW-JTOYJDTJSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  8520 nM (pChEMBL 5.070000171661377)
Descriptors: MW 594.63, ALogP 3.94, HBA 10, HBD 2, PSA 145.62, QED 0.21
Compound (SMILES): CN1CCC1COc1cncc(CCc2ccncc2)c1
InChIKey: CXZZKTFGTNQHGD-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MARK3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 283.37, ALogP 2.34, HBA 4, HBD 0, PSA 38.25, QED 0.82
Compound (SMILES): O=C1Nc2ccccc2C1=Cc1ccc[nH]1
InChIKey: SEZFNTZQMWJIAI-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CLK2
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 210.24, ALogP 2.51, HBA 1, HBD 2, PSA 44.89, QED 0.7
Compound (SMILES): NNc1cc(N2CCOCC2)nc(OCCc2ccccn2)n1
InChIKey: WXUFSUOATCYYET-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ROCK2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 316.37, ALogP 0.62, HBA 8, HBD 2, PSA 98.42, QED 0.59
Compound (SMILES): O=C1CC(c2ccco2)CC(O)=C1/C=N/c1cc(Cl)ccc1O
InChIKey: JGFKBJOFJYIEHR-DJKKODMXSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopeptidase (M1AAP). Inhibition of the rate of hydrolysis of fluorogenic peptide substrate (H-Leu-NHMec). Secondary screen (Class of assay: confirmatory) 
Measurement: IC50 = 5580 nM (pChEMBL 5.25)
Descriptors: MW 331.75, ALogP 4.3, HBA 5, HBD 2, PSA 83.03, QED 0.82
Compound (SMILES): CC1(O)CC(c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn23)C1
InChIKey: PKCDDUHJAFVJJB-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: AKT1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 421.5, ALogP 4.82, HBA 6, HBD 2, PSA 89.33, QED 0.44
Compound (SMILES): N#Cc1ccc2nc(N)n(-c3nc4c(s3)CCCC4)c2c1
InChIKey: XCVOMKXWDRSPAQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 295.37, ALogP 2.81, HBA 6, HBD 1, PSA 80.52, QED 0.75
Compound (SMILES): O=C1C(O)=C/C(=N\c2ccccc2O)c2ccccc21
InChIKey: XXUIZAYXUCISNF-GHRIWEEISA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 265.27, ALogP 3.15, HBA 4, HBD 2, PSA 69.89, QED 0.83
Compound (SMILES): O=C(O)c1cc2c(-c3ccccc3)cncc2s1
InChIKey: WICLISNBDMGFST-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHUK
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 255.3, ALogP 3.66, HBA 3, HBD 1, PSA 50.19, QED 0.76
Compound (SMILES): Cc1nccn2c(-c3ccnc(NCC(C)(C)O)n3)c(-c3ccc(F)cc3F)nc12
InChIKey: WIRUYYYAAJOIKO-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DYRK1A
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 410.43, ALogP 3.62, HBA 7, HBD 2, PSA 88.23, QED 0.52
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1nc(N2CCNCC2)nc2ccccc12
InChIKey: WAKGEHXTOOFEAE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 424.46, ALogP 2.09, HBA 6, HBD 3, PSA 103.01, QED 0.44
Compound (SMILES): C=CCn1/c(=N/C(=O)c2sc3ccccc3c2Cl)sc2cc(S(N)(=O)=O)ccc21
InChIKey: CCJHUABELYJYIC-QOCHGBHMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: PUBCHEM_BIOASSAY: TRFRET-based cell-based high throughput dose response assay for biased ligands (antagonists) of the melanocortin 4 receptor (MC4R). (Class of assay: confirmatory) 
Measurement: IC50 = 30690 nM (pChEMBL 4.510000228881836)
Descriptors: MW 463.99, ALogP 4.15, HBA 6, HBD 1, PSA 94.52, QED 0.46
Compound (SMILES): NC(COc1cncc(-c2ccc(F)cc2)c1)Cc1c[nH]c2ccccc12
InChIKey: VUDAXHCEPITOSW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: IKBKB
Measurement: Ki > 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 361.42, ALogP 4.32, HBA 3, HBD 2, PSA 63.93, QED 0.54
Compound (SMILES): O=C(Cc1ccc(OC(F)(F)F)cc1)N1CCC2(CC1)NCCc1c2[nH]c2ccccc12
InChIKey: YRVUIUXIVOZCGV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: KDR
Measurement: Ki > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 443.47, ALogP 4.27, HBA 3, HBD 2, PSA 57.36, QED 0.64
Compound (SMILES): CC(C)(CO)c1nnc2ccc(-c3c(-c4ccc(F)cc4F)nc4n3CCC4)nn12
InChIKey: VOAZYSSSBBQYMU-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 410.43, ALogP 3.15, HBA 7, HBD 1, PSA 81.13, QED 0.56
Compound (SMILES): COc1ccc(C=C2SC(=Nc3ccccc3)NC2=O)cc1OC
InChIKey: YCLBAPJEFDBZNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase D3 (SINGLE PROTEIN), Homo sapiens
UniProt: O94806
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCN
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 340.4, ALogP 3.6, HBA 5, HBD 1, PSA 59.92, QED 0.86
Compound (SMILES): COc1cccc(OC)c1CNc1nc(NC2CCCCC2)nc2ccc(Cl)cc12
InChIKey: NECQZMQPXFYVOY-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ACK1
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 426.95, ALogP 5.66, HBA 6, HBD 2, PSA 68.3, QED 0.51
Compound (SMILES): CCN(CC)CCCNC(=O)c1cnc(N)c2c(-c3ccc(NC(=O)Nc4cccc(F)c4)cc3)csc12
InChIKey: RTYJMUXLFRYRBU-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 534.66, ALogP 5.79, HBA 6, HBD 4, PSA 112.38, QED 0.19
Compound (SMILES): COc1cc(-c2ccc3c(c2)Nc2ccc(C(=O)NCCCN(C)C)cc2NC3=O)ccc1O
InChIKey: VWACUNWBMWWMPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 460.53, ALogP 4.06, HBA 6, HBD 4, PSA 102.93, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(NC2=C/C(=N/S(=O)(=O)c3cccs3)c3ccccc3C2=O)cc1
InChIKey: DQKXIWVDLDLOSL-PLRJNAJWSA-N
Target: Mitochondrial peptide methionine sulfoxide reductase (SINGLE PROTEIN), Bos taurus
UniProt: P54149
Assay: PubChem BioAssay. Absorbance-based biochemical high throughput dose response assay to identify inhibitors of Methionine sulfoxide reductase A (MsrA). (Class of assay: confirmatory) 
Measurement: IC50  14265 nM (pChEMBL 4.8460001945495605)
Descriptors: MW 451.53, ALogP 4.08, HBA 6, HBD 2, PSA 104.7, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/Nc2ccccn2)c1
InChIKey: CUNAVCPCBQISRG-RIYZIHGNSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 258.24, ALogP 2.14, HBA 6, HBD 2, PSA 100.65, QED 0.5
Compound (SMILES): CCOC(=O)c1cn(-c2ccc(O)cc2C)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: WNMXOXGXHRHBLO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CHUK
Measurement: Ki > 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 400.43, ALogP 4.24, HBA 6, HBD 1, PSA 81.42, QED 0.52
Compound (SMILES): Nc1ncnc2c1c(I)nn2C1CCC(O)CC1
InChIKey: RPGBQFNDFPEOON-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.17, ALogP 1.49, HBA 6, HBD 2, PSA 89.85, QED 0.75
Compound (SMILES): Nc1cc(S(=O)(=O)NC(=O)c2ccc(-c3ccc(F)cc3)cc2)ccc1NC1CCCCC1
InChIKey: NWYXEDPSORNUPL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 467.57, ALogP 4.94, HBA 5, HBD 3, PSA 101.29, QED 0.45
Compound (SMILES): CCCCOc1ncnc2[nH]cc(-c3ccccc3)c12
InChIKey: GDYZFFBMSBDTAA-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 267.33, ALogP 3.8, HBA 3, HBD 1, PSA 50.8, QED 0.72
Compound (SMILES): O=C(O)c1c2c(nc3ccccc13)C(=C1CCCC1)CC2
InChIKey: UEIRKXUBXCSHJE-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 279.34, ALogP 4.21, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): Cc1nn(C)c2sc(C(N)=O)c(N)c12
InChIKey: OULGHWYAFYSZGK-UHFFFAOYSA-N
Target: Leukocyte tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29376
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: LTK
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 210.26, ALogP 0.62, HBA 5, HBD 2, PSA 86.93, QED 0.72
Compound (SMILES): CN1/C(=C\C=N\c2ccccc2)C(C)(C)c2ccccc21
InChIKey: CUWPYPZFLVWSCO-ONPRKJMBSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 276.38, ALogP 4.7, HBA 2, HBD 0, PSA 15.6, QED 0.73
Compound (SMILES): CCOC(=O)c1cccc2c1-c1ccccc1/C2=N/O
InChIKey: YPCNWPJSHMBZDB-ICFOKQHNSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 267.28, ALogP 3.07, HBA 4, HBD 1, PSA 58.89, QED 0.44
Compound (SMILES): Clc1cc2nn[nH]c2cc1Cl
InChIKey: HHEBHJLYNLALHM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit gamma (SINGLE PROTEIN), Homo sapiens
UniProt: Q13555
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CAMK2G
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 188.02, ALogP 2.26, HBA 2, HBD 1, PSA 41.57, QED 0.69
Compound (SMILES): O=C(NC(CO)Cc1ccc(Cl)cc1)c1ccc(-c2ccncc2)cc1
InChIKey: DPPIQOOVRLCHQC-UHFFFAOYSA-N
Target: Phosphorylase b kinase gamma catalytic chain, liver/testis isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P15735
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PHKG2
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 366.85, ALogP 3.74, HBA 3, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): O=C(Nc1cnc2[nH]cc(-c3ccccc3)c2c1)c1c(F)cccc1F
InChIKey: UUWNXFJBBYAMDT-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23443
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KB1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 349.34, ALogP 4.76, HBA 2, HBD 2, PSA 57.78, QED 0.56
Compound (SMILES): CNCC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1
InChIKey: BGYVWFZMYBWCNY-UHFFFAOYSA-N
Target: Death-associated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O43293
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: DAPK3
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 413.91, ALogP 2.73, HBA 6, HBD 4, PSA 107.62, QED 0.46
Compound (SMILES): CCCNC(=O)c1ccc(Nc2nc(CC)c3cc[nH]c3n2)cc1
InChIKey: VRIFJAKXSBXYFZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK6
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 323.4, ALogP 3.4, HBA 4, HBD 3, PSA 82.7, QED 0.65