lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cc(CN3CCN(C)CC3)ccn2)ccc2[nH]ccc12
InChIKey: YOSAIRCVRQVWFK-ONEGZZNKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 463.59, ALogP 4.8, HBA 6, HBD 2, PSA 83.87, QED 0.43
Compound (SMILES): COc1ccc2nc(-c3ccc(N(C)C)nc3)sc2c1
InChIKey: YSDJDKJCGPQBOH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 285.37, ALogP 3.43, HBA 5, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): CNc1ccc(-c2nc3cc(O)ccc3s2)cn1
InChIKey: SZFQVPAPOMZYNT-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 257.32, ALogP 3.11, HBA 5, HBD 2, PSA 58.04, QED 0.74
Compound (SMILES): CN(C)c1ncc(-c2nc3ccc(O)cc3s2)cn1
InChIKey: BQJMOMWOHFBQHO-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 272.33, ALogP 2.52, HBA 6, HBD 1, PSA 62.14, QED 0.78
Compound (SMILES): CNc1ncc(-c2nc3ccc(O)cc3s2)cn1
InChIKey: XWIYHNUKKMYQKU-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 267 nM (pChEMBL 6.570000171661377)
Descriptors: MW 258.31, ALogP 2.5, HBA 6, HBD 2, PSA 70.93, QED 0.74
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(O)cc3Cl)ccc12
InChIKey: VJCBXTBXKZRGDS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 329.79, ALogP 4.33, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N)cc3)ccc12
InChIKey: DCCRABAZYMVLJU-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 294.36, ALogP 3.55, HBA 3, HBD 3, PSA 83.8, QED 0.64
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3cccc(O)c3)ccc12
InChIKey: UKQRPDHIQLHFNS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 295.34, ALogP 3.67, HBA 3, HBD 3, PSA 78.01, QED 0.69
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(C(F)(F)F)ccc12
InChIKey: RVYSDAGRNRYYML-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 271.24, ALogP 3.32, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Br)ccc12
InChIKey: QQVNXRROZHWJNS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 282.14, ALogP 3.06, HBA 2, HBD 2, PSA 57.78, QED 0.91
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccoc3)ccc12
InChIKey: ZGQZPFJWHPTRAH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 269.3, ALogP 3.56, HBA 3, HBD 2, PSA 70.92, QED 0.76
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccncc3)ccc12
InChIKey: BBNQSWZLWJBJIN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 661 nM (pChEMBL 6.179999828338623)
Descriptors: MW 280.33, ALogP 3.36, HBA 3, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): Cc1ccc(Cc2cnc(CCc3ccc(-c4ccccc4C(=O)O)cc3)[nH]2)cc1
InChIKey: VYBWLCTUXXZJTR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 2663 nM (pChEMBL 5.579999923706055)
Descriptors: MW 396.49, ALogP 5.46, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3cccc(Cl)c3)[nH]2)cc1
InChIKey: FNOBOFXMKQFITR-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 416.91, ALogP 5.8, HBA 2, HBD 2, PSA 65.98, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3ccc(Cl)cc3)[nH]2)cc1
InChIKey: DXQXSWQHJWEHDS-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 2288 nM (pChEMBL 5.639999866485596)
Descriptors: MW 416.91, ALogP 5.8, HBA 2, HBD 2, PSA 65.98, QED 0.4
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3ccccc3F)[nH]2)cc1
InChIKey: SEDKUKFPFUVSFM-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 400.45, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): NCCOCCOCCOCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIKey: UDGWKAUBGPXUNT-BHVANESWSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human Integrin alpha5beta3 receptors expressed in HOP cells assessed as cell attachment after 30 mins by colorimetric assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 899.98, ALogP 3.44, HBA 14, HBD 5, PSA 228.12, QED 0.06
Compound (SMILES): COCCOCCOCCOCC(=O)Nc1cc(C[C@H](NS(=O)(=O)c2cccc(C(F)(F)F)c2)C(=O)O)ccc1OCCCc1ccc2c(n1)NCCC2
InChIKey: HXCIDANYYUBZDI-HKBQPEDESA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human Integrin alpha5beta3 receptors expressed in HOP cells assessed as cell attachment after 30 mins by colorimetric assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 782.83, ALogP 4.08, HBA 11, HBD 4, PSA 183.64, QED 0.1
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](C)NC(C)=O
InChIKey: IUSGWDAMBBJURY-DIZVHYTASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 502.72, ALogP 1.58, HBA 6, HBD 5, PSA 136.63, QED 0.19
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CC1(C)NC(=O)NC1=O)C2
InChIKey: BMHLDTHLHCGSBB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 289.29, ALogP 0.25, HBA 4, HBD 2, PSA 87.74, QED 0.78
Compound (SMILES): CC[C@]1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O
InChIKey: QRPAYWXNSPFKBS-OAHLLOKOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 303.32, ALogP 0.64, HBA 4, HBD 2, PSA 87.74, QED 0.8
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(Cc3ccccc3)NC(=O)NC1=O)C2
InChIKey: XQJIQAROKXQYLV-HXUWFJFHSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 365.39, ALogP 1.47, HBA 4, HBD 2, PSA 87.74, QED 0.79
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CC1(c3ccccc3)NC(=O)NC1=O)C2
InChIKey: NNUDSTKYGPKRGA-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 351.36, ALogP 1.39, HBA 4, HBD 2, PSA 87.74, QED 0.82
Compound (SMILES): O=C1NC(=O)C(CN2Cc3ccc(F)cc3C2=O)(c2ccccc2O)N1
InChIKey: JCJNPNRZJNFMTI-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 355.33, ALogP 1.22, HBA 4, HBD 3, PSA 98.74, QED 0.72
Compound (SMILES): C[C@@H](NC(=O)c1cc(CNC[C@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: MFFYKCUQFUTDCE-NGOKVRLYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 542.68, ALogP 2.73, HBA 6, HBD 4, PSA 124.76, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)c1cc(CCC[C@](N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: LRCBUQIMNATGBU-ONOMSOESSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 541.69, ALogP 3.97, HBA 5, HBD 3, PSA 112.73, QED 0.32
Compound (SMILES): C[C@@H](NC(=O)c1cc(OCCC(N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: ODGAGVBZJZEVES-HFLPEKOISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 70500 nM (pChEMBL 4.150000095367432)
Descriptors: MW 543.66, ALogP 3.41, HBA 6, HBD 3, PSA 121.96, QED 0.32
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: DOVQDWVPKGHVME-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 375.47, ALogP 3.51, HBA 4, HBD 3, PSA 74.25, QED 0.53
Compound (SMILES): Cc1ccc(C)c(C(=O)Nc2ccc(CCNC[C@H](O)c3cccnc3)cc2)c1
InChIKey: STJHLKDYKRBSBU-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 389.5, ALogP 3.82, HBA 4, HBD 3, PSA 74.25, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: QGVWMOAEDUUCES-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 375.47, ALogP 3.13, HBA 4, HBD 3, PSA 74.25, QED 0.5
Compound (SMILES): O=C(Cc1nc2ccccc2[nH]1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: VLJQWCRIKPDSPC-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): O=C(Cc1n[nH]c2ccccc12)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: TUKCAJLEDYYBNF-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 415.5, ALogP 3, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCC(=O)O)cc2C)ncn1
InChIKey: YHNNXYPIPJSUOP-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 461.54, ALogP 2.03, HBA 7, HBD 3, PSA 141.59, QED 0.46
Compound (SMILES): Cc1cc(S(=O)(=O)NCCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: GZZVZWYVRPVSBJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 515.64, ALogP 3.34, HBA 7, HBD 3, PSA 141.59, QED 0.41
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCC(=O)O)cc2C)ncn1
InChIKey: DYXSXMCLMXPWDO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 475.57, ALogP 2.42, HBA 7, HBD 3, PSA 141.59, QED 0.42
Compound (SMILES): Cc1cc(S(=O)(=O)NCCCC(=O)O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: SJXBGLPWBJFAFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 529.66, ALogP 3.73, HBA 7, HBD 3, PSA 141.59, QED 0.35
Compound (SMILES): CN(C)CCNC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIKey: MARIUIDCPUZLKZ-FUKQBSRTSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 476.54, ALogP 4.57, HBA 4, HBD 3, PSA 65.63, QED 0.57
Compound (SMILES): CN(C)CCOC(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIKey: DCGYVRVLSXNNQA-FUKQBSRTSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 477.53, ALogP 5, HBA 5, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): CNCCS(=O)(=O)NC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1
InChIKey: CGZLIOYPWHSAHJ-KSCDAYEDSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.56, ALogP 3.85, HBA 5, HBD 3, PSA 79.46, QED 0.56
Compound (SMILES): CN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)S(=O)(=O)CCCN
InChIKey: FDIMNNBPZDIRFC-FUKQBSRTSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 497.58, ALogP 4.32, HBA 5, HBD 2, PSA 84.66, QED 0.6
Compound (SMILES): N#Cc1nc(NC2CCCCC2)nc(N2CCNCC2)n1
InChIKey: ZBLLHXCRPWKVCY-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of human recombinant cathepsin K by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 287.37, ALogP 0.9, HBA 7, HBD 2, PSA 89.76, QED 0.85
Compound (SMILES): CNCCCN1Cc2ccccc2N(c2ccc(Cl)cc2)S1(=O)=O
InChIKey: HDTINEVDGKNACJ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 365.89, ALogP 3.15, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CNCCCN1Cc2ccccc2N(c2ccc(F)c(F)c2)S1(=O)=O
InChIKey: NJGYZOMKDMARER-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 367.42, ALogP 2.77, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CNCCCN1Cc2ccccc2N(c2ccc(F)c(Cl)c2)S1(=O)=O
InChIKey: AOJOZQNALFJCNW-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 383.88, ALogP 3.29, HBA 3, HBD 1, PSA 52.65, QED 0.81
Compound (SMILES): CNCCN1Cc2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: IWHDPHKISOJDMA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.4, ALogP 2.24, HBA 3, HBD 1, PSA 52.65, QED 0.93
Compound (SMILES): CNCCCN1Cc2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: KUHFOMDKXOTLGD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 349.43, ALogP 2.63, HBA 3, HBD 1, PSA 52.65, QED 0.84
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCOCC3)cc2)ccc2[nH]ccc12
InChIKey: XJYBZBREOWBYIA-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 449.56, ALogP 5.49, HBA 5, HBD 2, PSA 76.97, QED 0.41
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCCCC3)cc2)ccc2[nH]ccc12
InChIKey: TWDPQJRHLMLPRP-MDZDMXLPSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 447.59, ALogP 6.64, HBA 4, HBD 2, PSA 67.74, QED 0.35
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCC(N(C)C)CC3)cc2)ccc2[nH]ccc12
InChIKey: XEHZTUCPROUDNJ-CMDGGOBGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 490.66, ALogP 6.18, HBA 5, HBD 2, PSA 70.98, QED 0.32
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCC(O)CC3)cc2)ccc2[nH]ccc12
InChIKey: CLENZPTUQALSKC-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 463.59, ALogP 5.61, HBA 5, HBD 3, PSA 87.97, QED 0.35
Compound (SMILES): CNc1ccc(-c2nc3ccc(C(N)=O)cc3s2)cn1
InChIKey: ZWUXPTCPVKHJKV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 284.34, ALogP 2.5, HBA 5, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): CNc1ccc2nc(-c3ccc(C(N)=O)nc3)sc2c1
InChIKey: DZPUFETXQDBHEX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 284.34, ALogP 2.5, HBA 5, HBD 2, PSA 80.9, QED 0.77
Compound (SMILES): CNc1ccc(-c2nc3ccc(OC)cc3o2)cn1
InChIKey: TXFCYCHIDAWSKH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 255.28, ALogP 2.94, HBA 5, HBD 1, PSA 60.18, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2nc3cc(O)ccc3o2)cn1
InChIKey: RTEOLQIZQATWRQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 255.28, ALogP 2.66, HBA 5, HBD 1, PSA 62.39, QED 0.76
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccsc3)ccc12
InChIKey: KEXXQGBZRBKVRC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 935 nM (pChEMBL 6.03000020980835)
Descriptors: MW 285.37, ALogP 4.03, HBA 3, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(N)nc3)ccc12
InChIKey: FWXLCRLIWRFADL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1088 nM (pChEMBL 5.960000038146973)
Descriptors: MW 295.35, ALogP 2.95, HBA 4, HBD 3, PSA 96.69, QED 0.69
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(OCc4ccccc4)cc3)ccc12
InChIKey: IZDDHPYHUUYBPX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1184 nM (pChEMBL 5.929999828338623)
Descriptors: MW 385.47, ALogP 5.55, HBA 3, HBD 2, PSA 67.01, QED 0.44
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3)ccc12
InChIKey: BVIWKIBBSPTOPO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1281 nM (pChEMBL 5.889999866485596)
Descriptors: MW 279.34, ALogP 3.97, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccccc3Cl)ccc12
InChIKey: WPJGFQOEGTUKTE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 1353 nM (pChEMBL 5.869999885559082)
Descriptors: MW 313.79, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): C/C=C/c1ccc2c(NC(=O)CCC)n[nH]c2c1
InChIKey: KPYYGELCJSEEPK-HWKANZROSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 2459 nM (pChEMBL 5.610000133514404)
Descriptors: MW 243.31, ALogP 3.33, HBA 2, HBD 2, PSA 57.78, QED 0.86
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3ccc(F)cc3)[nH]2)cc1
InChIKey: HJYHQZKVCJKWKZ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 1601 nM (pChEMBL 5.800000190734863)
Descriptors: MW 400.45, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.44
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(Cc3cccc(F)c3F)[nH]2)cc1
InChIKey: WLGFSKKTSSNIGE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 418.44, ALogP 5.43, HBA 2, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CC3)[nH]2)cc1
InChIKey: AGMNPVMHDNNHHQ-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 1004 nM (pChEMBL 6)
Descriptors: MW 346.43, ALogP 4.51, HBA 2, HBD 2, PSA 65.98, QED 0.66
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCC3)[nH]2)cc1
InChIKey: WQAANMZRUFVVIE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 360.46, ALogP 4.9, HBA 2, HBD 2, PSA 65.98, QED 0.63
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCCC3)[nH]2)cc1
InChIKey: OENIXTHWZWFYIV-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 374.48, ALogP 5.29, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(C)=O)C(C)C
InChIKey: CZCCRMUAYOHILJ-PMAMDCHESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 530.78, ALogP 2.22, HBA 6, HBD 5, PSA 136.63, QED 0.17
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(C)C)NC(C)=O
InChIKey: PEWRQHFGBBTOMS-FFYZIMEISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 544.8, ALogP 2.61, HBA 6, HBD 5, PSA 136.63, QED 0.16
Compound (SMILES): O=C1NC(=O)C(CN2Cc3ccc(Cl)cc3C2=O)(c2cccc(O)c2)N1
InChIKey: AKULJWUXTVBMJD-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 371.78, ALogP 1.74, HBA 4, HBD 3, PSA 98.74, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(O)cc3)NC(=O)NC1=O)C2
InChIKey: KYZRENMUIQDTHR-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.36, ALogP 1.09, HBA 5, HBD 3, PSA 107.97, QED 0.7
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3ccc(Cl)cc3C2=O)(c2ccc(F)cc2)N1
InChIKey: CNUCYIDHDPTDOD-SFHVURJKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 373.77, ALogP 2.17, HBA 3, HBD 2, PSA 78.51, QED 0.81
Compound (SMILES): O=C1NC(=O)C(CN2Cc3ccc(Cl)cc3C2=O)(c2ccc(F)cc2F)N1
InChIKey: AJJKDXWYFPYPSE-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 391.76, ALogP 2.31, HBA 3, HBD 2, PSA 78.51, QED 0.79
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(F)cc3)NC(=O)NC1=O)C2
InChIKey: YMUVKSFBWOSBKG-IBGZPJMESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE assessed as inhibition of pro-TNFalpha peptide cleavage
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 369.35, ALogP 1.53, HBA 4, HBD 2, PSA 87.74, QED 0.8
Compound (SMILES): C[C@@H](NC(=O)c1cc(NCCC(N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: WGADIRVPWBCVGT-HFLPEKOISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 542.68, ALogP 3.45, HBA 6, HBD 4, PSA 124.76, QED 0.28
Compound (SMILES): C[C@@H](NC(=O)c1cc(SCCC(N)(CO)Cc2ccccc2)cc(N(C)S(C)(=O)=O)c1)c1ccc(F)cc1
InChIKey: FZMBGLPCAYNJMK-HFLPEKOISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 559.73, ALogP 4.13, HBA 6, HBD 3, PSA 112.73, QED 0.29
Compound (SMILES): C[C@@H](NC(=O)c1cc(N(C)S(C)(=O)=O)cc(S(=O)(=O)CCC(N)(CO)Cc2ccccc2)c1)c1ccc(F)cc1
InChIKey: IPHPXIDOPOXJRX-HFLPEKOISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 591.73, ALogP 2.81, HBA 7, HBD 3, PSA 146.87, QED 0.29
Compound (SMILES): O=C(Cn1ncc2ccccc21)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: UIOBEPIHDFFNNW-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 415.5, ALogP 2.94, HBA 6, HBD 3, PSA 92.07, QED 0.37
Compound (SMILES): O=C(Cn1cc2ccccc2n1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: PDCGVSFZLBZTJK-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 415.5, ALogP 2.94, HBA 6, HBD 3, PSA 92.07, QED 0.37
Compound (SMILES): O=C(Cn1nc2ccccc2n1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: YFPNDOUEDIRYBY-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.49, ALogP 2.33, HBA 7, HBD 3, PSA 104.96, QED 0.36
Compound (SMILES): O=C(Cc1nc2ccccc2o1)Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1
InChIKey: XYCBBUPJVQZGNT-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity at human beta3 adrenergic receptor expressed in CHO cells assessed as amount of cAMP released after 1 hr by fluorescence resonance energy transfer immuno assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 416.48, ALogP 3.27, HBA 6, HBD 3, PSA 100.28, QED 0.36
Compound (SMILES): CCCN(CC1CC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)NCCCC(=O)O)cc2C)ncn1
InChIKey: WALMALUYBLXSCE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 489.6, ALogP 2.81, HBA 7, HBD 3, PSA 141.59, QED 0.36
Compound (SMILES): O=C(O)CNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIKey: NLYCMXZJKOZPRH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 437.54, ALogP 3.45, HBA 6, HBD 3, PSA 107.45, QED 0.52
Compound (SMILES): CN(CC(=O)O)Cc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIKey: QDTYAPJGCLKCBC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 451.57, ALogP 3.79, HBA 6, HBD 2, PSA 98.66, QED 0.57
Compound (SMILES): O=C(O)CCNCc1ccc(NC(=O)c2cc(N(CC3CC3)C3CCCCC3)ncn2)cc1
InChIKey: ORHOSJNREFXVLJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.57, ALogP 3.84, HBA 6, HBD 3, PSA 107.45, QED 0.45
Compound (SMILES): NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)c1ccccc1
InChIKey: DPHOBSAVIIZAEE-DTBHQADXSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 481.56, ALogP 6.17, HBA 4, HBD 2, PSA 50.52, QED 0.44
Compound (SMILES): Cc1ccc(C(=O)N(CCN)C[C@H]2CC[C@@H]3[C@H](O2)c2cc(C(F)(F)F)ccc2N[C@H]3c2ccccc2)cc1
InChIKey: RAQSTOCPDXWQMP-JGPKDBRGSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 523.6, ALogP 6.12, HBA 4, HBD 2, PSA 67.59, QED 0.41
Compound (SMILES): FC(F)(F)c1ccc2c(c1)[C@H]1O[C@@H](Cn3cncn3)CC[C@H]1[C@H](c1ccccc1)N2
InChIKey: INUKTASUMGDABV-SEONNTABSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 414.43, ALogP 5, HBA 5, HBD 1, PSA 51.97, QED 0.66
Compound (SMILES): CNC[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccc(O)cc1
InChIKey: FAUVTFXYMIODKA-LPWQTFTOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of ATPase activity of human recombinant EG5 assessed as ATP hydrolysis by pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 392.42, ALogP 4.63, HBA 4, HBD 3, PSA 53.52, QED 0.71
Compound (SMILES): CNCCCCN1Cc2ccccc2N(c2ccccc2F)S1(=O)=O
InChIKey: OWEYOMCWVMSOQF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 363.46, ALogP 3.02, HBA 3, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CNCCN1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O
InChIKey: GESKFXJTJLLILS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 353.39, ALogP 2.38, HBA 3, HBD 1, PSA 52.65, QED 0.92
Compound (SMILES): CNCCCN1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O
InChIKey: PITDIXLZXHYFAC-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 367.42, ALogP 2.77, HBA 3, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CNCCCCN1Cc2cc(F)ccc2N(c2ccccc2F)S1(=O)=O
InChIKey: JLHRDEJKVFNGBV-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.45, ALogP 3.16, HBA 3, HBD 1, PSA 52.65, QED 0.78
Compound (SMILES): CNCCCC1Cc2ccccc2N(c2ccccc2)S1(=O)=O
InChIKey: OYUQXAOEDHJVKK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of norepinephrine uptake at human NET expressed in MDCK-Net6 cells
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 330.45, ALogP 3.08, HBA 3, HBD 1, PSA 49.41, QED 0.86
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2ccc(CN3CCN(CCO)CC3)cc2)ccc2[nH]ccc12
InChIKey: OFAWVNTWBAYIQM-VOTSOKGWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 492.63, ALogP 4.77, HBA 6, HBD 3, PSA 91.21, QED 0.33
Compound (SMILES): COCCNCc1ccc(/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)cc1
InChIKey: GFLGIZVUCFIBRB-BQYQJAHWSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 437.55, ALogP 5.39, HBA 5, HBD 3, PSA 85.76, QED 0.31
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCOCC3)c2)ccc2[nH]ccc12
InChIKey: FPSGCBWWRUZTIV-AATRIKPKSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 449.56, ALogP 5.49, HBA 5, HBD 2, PSA 76.97, QED 0.41
Compound (SMILES): Cc1c(Nc2c(C#N)cncc2/C=C/c2cccc(CN3CCCCC3)c2)ccc2[nH]ccc12
InChIKey: VKWRGMLRFOFLFQ-CMDGGOBGSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 447.59, ALogP 6.64, HBA 4, HBD 2, PSA 67.74, QED 0.35
Compound (SMILES): CNc1ccc(-c2cc3ccc(O)cc3o2)cn1
InChIKey: PXQDZDPBVYBACM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 240.26, ALogP 3.24, HBA 4, HBD 2, PSA 58.29, QED 0.72
Compound (SMILES): CNc1ccc(-c2cc3ccc(OC)cc3o2)cn1
InChIKey: UDHRXVOPLDATPQ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 254.29, ALogP 3.55, HBA 4, HBD 1, PSA 47.29, QED 0.78
Compound (SMILES): COc1ccc2cc(-c3ccc(C(N)=O)nc3)oc2c1
InChIKey: OKFRYJLOLRTNLR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 268.27, ALogP 2.6, HBA 4, HBD 1, PSA 78.35, QED 0.79
Compound (SMILES): COc1ccc2cc(-c3ccc(C(N)=O)cn3)oc2c1
InChIKey: DTLXNCUZLRAQRW-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [3H]PIB from human amyloid beta (1 to 40) after 30 mins by liquid scintillation counting
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 268.27, ALogP 2.6, HBA 4, HBD 1, PSA 78.35, QED 0.79
Compound (SMILES): CC(=O)N1C[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)[C@@H]1CO
InChIKey: XJRHWGMMLUJUMV-DDEZQWHHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]substance P from human NK1 receptor expressed in CHO cells
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 493.42, ALogP 5.32, HBA 3, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3cc(F)cc(F)c3)ccc12
InChIKey: ZXFLCNBGECGYQK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 315.32, ALogP 4.25, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(-c3ccc(C(C)(C)C)cc3)ccc12
InChIKey: JJSJGKDFXUHNSD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using gamma[33P]-ATP after 30 mins by scintillation proximity assay
Measurement: IC50 = 3808 nM (pChEMBL 5.420000076293945)
Descriptors: MW 335.45, ALogP 5.27, HBA 2, HBD 2, PSA 57.78, QED 0.68
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccccc3)cc12
InChIKey: WGVVIVGNBSSANI-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.79, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(N)cc3)cc12
InChIKey: PPVJQQRPTBCRFG-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 328.8, ALogP 4.2, HBA 3, HBD 3, PSA 83.8, QED 0.63
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccc(O)cc3)cc12
InChIKey: RVXSPZSIMZZCQR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta by kinetic assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 329.79, ALogP 4.33, HBA 3, HBD 3, PSA 78.01, QED 0.67
Compound (SMILES): CCCC(=O)Nc1n[nH]c2cc(Cl)c(-c3ccoc3)cc12
InChIKey: KOUMERRMZIVPFK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 < 400 nM (pChEMBL 6.3979997634887695)
Descriptors: MW 303.75, ALogP 4.21, HBA 3, HBD 2, PSA 70.92, QED 0.76
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCCCC3)[nH]2)cc1
InChIKey: XHKTUNJQDWMCIE-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 388.51, ALogP 5.68, HBA 2, HBD 2, PSA 65.98, QED 0.55
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCCCCC3)[nH]2)cc1
InChIKey: PZIMJMNMONEFTO-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 402.54, ALogP 6.07, HBA 2, HBD 2, PSA 65.98, QED 0.47
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CCC3CCCCC3)[nH]2)cc1
InChIKey: JBKJXYLMDCJPHL-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 642 nM (pChEMBL 6.190000057220459)
Descriptors: MW 402.54, ALogP 6.07, HBA 2, HBD 2, PSA 65.98, QED 0.48
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(C3CCCCC3)[nH]2)cc1
InChIKey: JFVQHPLFAVNTMN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 374.48, ALogP 5.61, HBA 2, HBD 2, PSA 65.98, QED 0.59
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CCc2ncc(CC3CCOCC3)[nH]2)cc1
InChIKey: LJXLTARUYZNXPN-UHFFFAOYSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Agonistic activity at human BRS3 expressed in HEK293AEO cells by aequorin bioluminescence assay
Measurement: EC50 = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 390.48, ALogP 4.53, HBA 3, HBD 2, PSA 75.21, QED 0.62
Compound (SMILES): O=C(NCc1ccc(Cl)cc1)c1cn2c(CCO)cc3cc(CN4CCOCC4)cc(c1=O)c32
InChIKey: IURWLZDQYCTDEM-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells by automated patch clamp method
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 479.96, ALogP 2.84, HBA 6, HBD 2, PSA 83.28, QED 0.43
Compound (SMILES): COc1cc2c(cc1OC)CN(S(N)(=O)=O)CC2
InChIKey: YDCHIXAESCPAOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CAH7
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 272.33, ALogP 0.27, HBA 4, HBD 1, PSA 81.86, QED 0.86
Compound (SMILES): COc1cc2c(cc1OC)C(C)N(S(N)(=O)=O)CC2
InChIKey: GUJQIHRSATWPQA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Inhibition of human recombinant CAH7
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 286.35, ALogP 0.83, HBA 4, HBD 1, PSA 81.86, QED 0.89
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[C@H]([C@@H](NC(C)=O)C(C)C)C1
InChIKey: YCKCGNOTIFRWCX-BLBYSKFESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 515.74, ALogP 3.98, HBA 4, HBD 4, PSA 107.53, QED 0.28
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cnccn3)NC(=O)NC1=O)C2
InChIKey: NNWAOWAMVGAOSU-KRWDZBQOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 353.34, ALogP 0.18, HBA 6, HBD 2, PSA 113.52, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccco3)NC(=O)NC1=O)C2
InChIKey: XXKBGJSOWWMEIT-KRWDZBQOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 341.32, ALogP 0.98, HBA 5, HBD 2, PSA 100.88, QED 0.81
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3cnn(C)c3)NC(=O)NC1=O)C2
InChIKey: KFLZPQZYYHUBAI-KRWDZBQOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE by FRET assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 355.35, ALogP 0.12, HBA 6, HBD 2, PSA 105.56, QED 0.76