lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CON1Cc2ccccc2C1=O
InChIKey: BZGPFOISNISPDA-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 412.4, ALogP 1.91, HBA 6, HBD 2, PSA 122.24, QED 0.65
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CONC(=O)c1ccccc1
InChIKey: CUOIOFLKVKEJSV-INIZCTEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 400.39, ALogP 1.69, HBA 6, HBD 3, PSA 131.03, QED 0.52
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CONC(=O)Cc1ccccc1
InChIKey: UKAWMWVLXHAART-KRWDZBQOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 66500 nM (pChEMBL 4.179999828338623)
Descriptors: MW 414.41, ALogP 1.62, HBA 6, HBD 3, PSA 131.03, QED 0.48
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CONC(=O)CCc1ccccc1
InChIKey: NRCIXOJRQMZJIV-SFHVURJKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 428.44, ALogP 2.01, HBA 6, HBD 3, PSA 131.03, QED 0.44
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc[se]2)ccc1O
InChIKey: ANORBUDZBBHHEW-WJDWOHSUSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 396.3
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc(C)[se]2)ccc1O
InChIKey: SLCCBJLTPCUHGK-BOPFTXTBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 410.33
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc(C(=O)O)[se]2)ccc1O
InChIKey: GMFVQFOOBLUPCT-GDNBJRDFSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 440.31
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc(C(=O)O)c(C)[se]2)ccc1O
InChIKey: JJQHWLJVXHSWQY-YVLHZVERSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.34
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc(C(=O)NCCN(C)C)[se]2)ccc1O
InChIKey: DURKVIQNHRPQQK-RGEXLXHISA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 510.45
Compound (SMILES): COc1cccc(O[C@H](C)CNC(C)=O)c1
InChIKey: DXQIPFAQUUACNW-SECBINFHSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 109.65 nM (pChEMBL 6.960000038146973)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1cccc(O[C@@H](C)CNC(C)=O)c1
InChIKey: DXQIPFAQUUACNW-VIFPVBQESA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 223.27, ALogP 1.6, HBA 3, HBD 1, PSA 47.56, QED 0.82
Compound (SMILES): COc1cccc(SC(C)CNC(C)=O)c1
InChIKey: JXAUKESHFHRNAG-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 239.34, ALogP 2.31, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1cccc(S[C@H](C)CNC(C)=O)c1
InChIKey: JXAUKESHFHRNAG-SECBINFHSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 239.34, ALogP 2.31, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1cccc(S[C@@H](C)CNC(C)=O)c1
InChIKey: JXAUKESHFHRNAG-VIFPVBQESA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 239.34, ALogP 2.31, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1ccc(OCCNC(C)=O)cc1
InChIKey: DOFVTIKHBGVXSL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 45708.82 nM (pChEMBL 4.340000152587891)
Descriptors: MW 209.25, ALogP 1.21, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): COc1ccccc1OCCNC(C)=O
InChIKey: LYUSMRCJQLYGGS-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 209.25, ALogP 1.21, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): CC(=O)NCCOc1ccccc1
InChIKey: FFGFXXCVKFCQHU-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 179.22, ALogP 1.2, HBA 2, HBD 1, PSA 38.33, QED 0.71
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cn4cccc(C)c4n3)c2)o1)C1CCCCC1
InChIKey: KMPABSMQUVIRLC-AREMUKBSSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 527.63, ALogP 4.26, HBA 6, HBD 3, PSA 117.74, QED 0.32
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cn4ccc(C)cc4n3)c2)o1)C1CCCCC1
InChIKey: YOFFGMSOURAUFV-HHHXNRCGSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 527.63, ALogP 4.26, HBA 6, HBD 3, PSA 117.74, QED 0.32
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccco3)c2)o1)C1CCCCC1
InChIKey: SAQQFYPVHNLAFO-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 463.53, ALogP 3.89, HBA 5, HBD 3, PSA 113.58, QED 0.47
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccc(C)o3)c2)o1)C1CCCCC1
InChIKey: VLGINQGZOTZBAC-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 477.56, ALogP 4.2, HBA 5, HBD 3, PSA 113.58, QED 0.45
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCCCO)nn23)cc1
InChIKey: MZDRZJQWPCLVBY-KRWDZBQOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 394.48, ALogP 1.67, HBA 7, HBD 4, PSA 103.58, QED 0.43
Compound (SMILES): CC(=O)NCCNc1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4CCCN4)cc3)n2n1
InChIKey: WYLRBDBXVXLCEV-SFHVURJKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.51, ALogP 1.43, HBA 7, HBD 4, PSA 112.45, QED 0.41
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCCc4cnc[nH]4)nn23)cc1
InChIKey: OYAJFZSIHWDEMK-SFHVURJKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 430.52, ALogP 2.26, HBA 7, HBD 4, PSA 112.03, QED 0.34
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(NCCCn4ccnc4)nn23)cc1
InChIKey: KJKBAOZPIHHFBR-FQEVSTJZSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 444.54, ALogP 2.58, HBA 8, HBD 3, PSA 101.17, QED 0.34
Compound (SMILES): O=C(C1CCN(Cc2cccnc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: LHNYBBNJZKBKSE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 419.53, ALogP 2.8, HBA 5, HBD 1, PSA 74.23, QED 0.71
Compound (SMILES): O=C(C1CCN(Cc2cc[n+]([O-])cc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: WHGSLILCHNXIMS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 435.53, ALogP 2.04, HBA 5, HBD 1, PSA 88.28, QED 0.5
Compound (SMILES): O=C(C1CCN(Cc2ccncc2Cl)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: IRHFYMJXRQFZOO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 453.97, ALogP 3.45, HBA 5, HBD 1, PSA 74.23, QED 0.66
Compound (SMILES): O=C(C1CCN(CCc2ccncc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: BJLDKCODBKPRQX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 433.56, ALogP 2.84, HBA 5, HBD 1, PSA 74.23, QED 0.67
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccnc(C)c4)cc3)NC(=O)NC1=O)C2
InChIKey: HGPPYGXNQCWPLJ-VWLOTQADSA-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 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 442.48, ALogP 2.76, HBA 5, HBD 2, PSA 100.63, QED 0.59
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(C4(C)NC(=O)NC4=O)cc3)NC(=O)NC1=O)C2
InChIKey: VSLRQFPPNAAJGK-WCSIJFPASA-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 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 463.45, ALogP 0.44, HBA 6, HBD 4, PSA 145.94, QED 0.47
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccc5cn(C)nc5c4)cc3)NC(=O)NC1=O)C2
InChIKey: ILWKYNOKRNHWCN-MHZLTWQESA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.51, ALogP 2.94, HBA 6, HBD 2, PSA 105.56, QED 0.43
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cnc5c(ccn5C)c4)cc3)NC(=O)NC1=O)C2
InChIKey: PAQYCNQIRSCTLV-MHZLTWQESA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 481.51, ALogP 2.94, HBA 6, HBD 2, PSA 105.56, QED 0.43
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCn3cnnc3C2)cc1
InChIKey: UPAVVBVOLKJIJO-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 390.43, ALogP 2.06, HBA 8, HBD 0, PSA 77.55, QED 0.52
Compound (SMILES): CN(C)C1CCN(C(c2ccc(F)cc2)c2nnnn2Cc2ccccc2)CC1
InChIKey: OSTZVHOHQKFEFE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 3612 nM (pChEMBL 5.440000057220459)
Descriptors: MW 394.5, ALogP 2.98, HBA 6, HBD 0, PSA 50.08, QED 0.64
Compound (SMILES): Fc1ccc(C(c2nnnn2Cc2ccccc2)N2CCC(N3CCCC3)CC2)cc1
InChIKey: OCTOTSFTKODCCC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 2431 nM (pChEMBL 5.610000133514404)
Descriptors: MW 420.54, ALogP 3.51, HBA 6, HBD 0, PSA 50.08, QED 0.61
Compound (SMILES): CN(C)C1CCCN(C(c2ccc(F)cc2)c2nnnn2Cc2ccccc2)C1
InChIKey: IXIZVBISXXXRIK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 394.5, ALogP 2.98, HBA 6, HBD 0, PSA 50.08, QED 0.64
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2Cl)cc1)c1ccccn1
InChIKey: UHOGUADOCQXGIA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 387.85, ALogP 3.79, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2ccccc2F)cc1)c1ccccn1
InChIKey: VJEQPFBKQXOJQL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 371.39, ALogP 3.27, HBA 4, HBD 2, PSA 88.16, QED 0.72
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)cc1)c1ccccn1
InChIKey: QUKSQHJJLBHGAO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 389.38, ALogP 3.41, HBA 4, HBD 2, PSA 88.16, QED 0.7
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccc(F)cc3)cc1)C2=O.[Br-]
InChIKey: YGFHGLVJWZBEEX-SDKPGJOKSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 362.38, ALogP 3.79, HBA 3, HBD 0, PSA 39.41, QED 0.52
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3ccccc3C)cc1)C2=O.[Cl-]
InChIKey: VZQQVJYBOKRGFQ-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 358.42, ALogP 3.96, HBA 3, HBD 0, PSA 39.41, QED 0.52
Compound (SMILES): COc1ccc2c(c1)O/C(=C\c1cc[n+](Cc3cccc(C)c3)cc1)C2=O.[Cl-]
InChIKey: BPIBLDNRGAGMGH-BWLGBDCWSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 358.42, ALogP 3.96, HBA 3, HBD 0, PSA 39.41, QED 0.52
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)s2)CC1
InChIKey: UQFXYRPRLVAAOP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 0.991 nM (pChEMBL 9)
Descriptors: MW 641.3, ALogP 7.36, HBA 8, HBD 0, PSA 74.31, QED 0.19
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccc(Cl)cc4Cl)c(-c4ccc(Br)cc4)c3Cn3cncn3)s2)CCC1
InChIKey: YISAQNMWXGZXEK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 655.33, ALogP 7.75, HBA 8, HBD 0, PSA 74.31, QED 0.19
Compound (SMILES): Clc1ccc(-n2nc(-c3nnc(C4(c5ccccc5)CC4)s3)c(Cn3cncn3)c2-c2ccc(Br)cc2)c(Cl)c1
InChIKey: UZTSDXDUJZKDEU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.23 nM (pChEMBL 8.649999618530273)
Descriptors: MW 649.4, ALogP 7.85, HBA 8, HBD 0, PSA 74.31, QED 0.18
Compound (SMILES): Cc1ccc(C2(c3nnc(-c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Br)cc5)c4Cn4cncn4)s3)CC2)cc1
InChIKey: LYBMKIKGSZKABI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 663.43, ALogP 8.16, HBA 8, HBD 0, PSA 74.31, QED 0.17
Compound (SMILES): Clc1ccc(C2(c3nnc(-c4nn(-c5ccc(Cl)cc5Cl)c(-c5ccc(Br)cc5)c4Cn4cncn4)s3)CC2)cc1
InChIKey: XKTGAOKUZKGROW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 0.877 nM (pChEMBL 9.0600004196167)
Descriptors: MW 683.85, ALogP 8.5, HBA 8, HBD 0, PSA 74.31, QED 0.17
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CONC(=O)Cc1cccc2ccccc12
InChIKey: AQSOBMJYOXQPRW-NRFANRHFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 464.47, ALogP 2.77, HBA 6, HBD 3, PSA 131.03, QED 0.37
Compound (SMILES): O=C(O)C[C@H](NC(=O)OCc1ccccc1)C(=O)CON1C(=O)C2C3C=CC(O3)C2C1=O
InChIKey: ZGARDTWSNATSAW-FUZAWCRISA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 444.4, ALogP 0.2, HBA 8, HBD 2, PSA 148.54, QED 0.4
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CCCCCc1ccccc1
InChIKey: NEDPAGZVHKGXPA-ULNCZQIZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 567.68, ALogP 3.77, HBA 6, HBD 4, PSA 150.9, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)Cc1cccc2ccccc12
InChIKey: JGHWUUDYURZMLH-GLSOUHKVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 619.67, ALogP 2.91, HBA 8, HBD 4, PSA 177.2, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: OJPBEMKSHHKLFW-RRRNYTRKSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 659.74, ALogP 3.74, HBA 8, HBD 4, PSA 177.2, QED 0.16
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COC(=O)C(Cc1ccccc1)Cc1ccccc1
InChIKey: PBLPNMKALNLULH-DYMXRVJRSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 673.76, ALogP 3.62, HBA 8, HBD 4, PSA 177.2, QED 0.15
Compound (SMILES): COC(=O)C[C@H]1CCC[C@H]2CC(=O)N(OCC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OCc3ccccc3)C(C)C)[C@@H]12
InChIKey: RIZFXYYZCMSEJX-UDDBKKFHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 660.72, ALogP 1.48, HBA 10, HBD 4, PSA 206.74, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CON1C(=O)Cc2ccccc21
InChIKey: OLYLSOAGERLSAX-JCWFFFCVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 582.61, ALogP 1.49, HBA 8, HBD 4, PSA 180.44, QED 0.26
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)CON1C(=O)C[C@@H]2CCCC[C@@H]21
InChIKey: ZKLXJAFUWINICU-BPKYXHNXSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of ICE
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 588.66, ALogP 1.69, HBA 8, HBD 4, PSA 180.44, QED 0.25
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(/C=C2\C(=O)Nc3cc(-c4ccc(O)c(OC)c4)ccc32)[se]1
InChIKey: PAMLKCQMXXAFJR-PGMHBOJBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 538.51
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc(C(=O)NCCN3CCCC3)[se]2)ccc1O
InChIKey: DFTUQLOKQSPFCT-PGMHBOJBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 536.49
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc(C(=O)NCCN3CCOCC3)[se]2)ccc1O
InChIKey: DVTSXGIMKVCKRG-PGMHBOJBSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 552.49
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2ccc(C(=O)NCCCn3ccnc3)[se]2)ccc1O
InChIKey: SYQCIQBTLKOVLM-QNGOZBTKSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 547.47
Compound (SMILES): COc1cccc(SCCNC(C)=O)c1
InChIKey: FBRQSCJSCUGNAZ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 225.31, ALogP 1.92, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): CC(=O)NCCSc1ccccc1
InChIKey: RSOVUTMFSIKQHH-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 195.29, ALogP 1.91, HBA 2, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): COc1ccc(SCCNC(C)=O)cc1
InChIKey: YWCIUAZHSNNFTC-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 225.31, ALogP 1.92, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1ccccc1SCCNC(C)=O
InChIKey: LTMVFCYEJYJJBJ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 225.31, ALogP 1.92, HBA 3, HBD 1, PSA 38.33, QED 0.61
Compound (SMILES): COc1cccc(OC(C)CNC(=O)C2CC2)c1
InChIKey: XHYSCFBFJLOLBB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 249.31, ALogP 1.99, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COc1cccc(O[C@H](C)CNC(=O)C2CC2)c1
InChIKey: XHYSCFBFJLOLBB-SNVBAGLBSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 249.31, ALogP 1.99, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COc1cccc(O[C@@H](C)CNC(=O)C2CC2)c1
InChIKey: XHYSCFBFJLOLBB-JTQLQIEISA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 4.365 nM (pChEMBL 8.359999656677246)
Descriptors: MW 249.31, ALogP 1.99, HBA 3, HBD 1, PSA 47.56, QED 0.84
Compound (SMILES): COc1cccc(SC(C)CNC(=O)C2CC2)c1
InChIKey: IREAESBFNUITAT-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 265.38, ALogP 2.7, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3occc3C)c2)o1)C1CCCCC1
InChIKey: IGFLLZYTLLPXEH-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 477.56, ALogP 4.2, HBA 5, HBD 3, PSA 113.58, QED 0.45
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccoc3C)c2)o1)C1CCCCC1
InChIKey: SQQPEZWYLVFNCS-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 477.56, ALogP 4.2, HBA 5, HBD 3, PSA 113.58, QED 0.45
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3nccn3C)c2)o1)C1CCCCC1
InChIKey: WDMHXNAXCIWRHN-JOCHJYFZSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 477.57, ALogP 3.03, HBA 6, HBD 3, PSA 118.26, QED 0.46
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccn(C)n3)c2)o1)C1CCCCC1
InChIKey: DZRVTYVYQGUGAM-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 477.57, ALogP 3.03, HBA 6, HBD 3, PSA 118.26, QED 0.46
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(N[C@H]4CC[C@H](O)CC4)nn23)cc1
InChIKey: XUUZIMJLQADXIH-UFYCRDLUSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 434.54, ALogP 2.59, HBA 7, HBD 4, PSA 103.58, QED 0.48
Compound (SMILES): CN(C)c1ccc2ncc(-c3ccc(C(=O)NC[C@@H]4CCCN4)cc3)n2n1
InChIKey: HEOUXCKFKPHYAX-INIZCTEOSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 364.45, ALogP 1.94, HBA 6, HBD 2, PSA 74.56, QED 0.72
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(N4CCOCC4)nn23)cc1
InChIKey: UYEUKKBKFSRIAX-SFHVURJKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 406.49, ALogP 1.71, HBA 7, HBD 2, PSA 83.79, QED 0.67
Compound (SMILES): O=C(NC[C@@H]1CCCN1)c1ccc(-c2cnc3ccc(N4CCC(O)CC4)nn23)cc1
InChIKey: JCNKSZNKQMAUMB-SFHVURJKSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.52, ALogP 1.84, HBA 7, HBD 3, PSA 94.79, QED 0.58
Compound (SMILES): CC(c1ccncc1)N1CCC(C(=O)N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: QIOPJCKBSIHRGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 433.56, ALogP 3.36, HBA 5, HBD 1, PSA 74.23, QED 0.68
Compound (SMILES): O=C(C1CCN(Cc2ccsc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: OIOKGFCNXQBEKB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 424.57, ALogP 3.47, HBA 5, HBD 1, PSA 61.34, QED 0.7
Compound (SMILES): O=C(C1CCN(Cc2ccoc2)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: GBTHPFFWGZQZFV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 408.5, ALogP 3, HBA 5, HBD 1, PSA 74.48, QED 0.72
Compound (SMILES): O=C(C1CCN(Cc2ccnc3ccccc23)CC1)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: AUMOEAVBRPKFTP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]Nalpha-methylhistamine from histamine H3 receptor in guinea pig brain
Measurement: Ki = 681 nM (pChEMBL 6.170000076293945)
Descriptors: MW 469.59, ALogP 3.95, HBA 5, HBD 1, PSA 74.23, QED 0.49
Compound (SMILES): O=C1NC(=O)[C@](CN2Cc3ccc(F)cc3C2=O)(c2ccc(-c3ccc4ncccc4c3)cc2)N1
InChIKey: MSAVYVGBRRGZOA-MHZLTWQESA-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 466.47, ALogP 3.73, HBA 4, HBD 2, PSA 91.4, QED 0.45
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4ccc(-c5cc[nH]n5)cc4)cc3)NC(=O)NC1=O)C2
InChIKey: SMFXJQFOJPRACG-NDEPHWFRSA-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 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 493.52, ALogP 3.44, HBA 5, HBD 3, PSA 116.42, QED 0.36
Compound (SMILES): COc1ccc2c(c1)C(=O)N(C[C@@]1(c3ccc(-c4cccc(-c5csc(C)n5)c4)cc3)NC(=O)NC1=O)C2
InChIKey: SSTRFTZNDZPMLC-LJAQVGFWSA-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 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 524.6, ALogP 4.48, HBA 6, HBD 2, PSA 100.63, QED 0.36
Compound (SMILES): CN1CCC(N2CCN(C(c3ccc(F)cc3)c3nnnn3Cc3ccccc3)CC2)CC1
InChIKey: SKMWDKKKIZNIEI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 14215 nM (pChEMBL 4.849999904632568)
Descriptors: MW 449.58, ALogP 2.66, HBA 7, HBD 0, PSA 53.32, QED 0.58
Compound (SMILES): CNC(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: JJDRNYKHCUPAGX-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 459.6, ALogP 2.73, HBA 7, HBD 1, PSA 79.18, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C(c2nnnn2Cc2ccccc2)N2CCCN(C3CCC3)CC2)cc1
InChIKey: BQJFEWXRGPPWBS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 480.64, ALogP 2.77, HBA 8, HBD 0, PSA 84.22, QED 0.51
Compound (SMILES): CN1CCN(Cc2ccc(C(c3nnnn3Cc3ccccc3)N3CCCN(C4CCC4)CC3)cc2)CC1
InChIKey: KOIKIOIHIGLQAU-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 514.72, ALogP 3.12, HBA 8, HBD 0, PSA 56.56, QED 0.46
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1)c1ccccn1
InChIKey: LBSLBOYNNAQSDJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 359.45, ALogP 2.94, HBA 4, HBD 2, PSA 88.16, QED 0.86
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2CC2)cc1)c1ccccn1
InChIKey: NHWBLLYJZXSMAF-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 317.37, ALogP 1.77, HBA 4, HBD 2, PSA 88.16, QED 0.88
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC2CCC2)cc1)c1ccccn1
InChIKey: XVZKCJYHDNPXTK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 331.4, ALogP 2.16, HBA 4, HBD 2, PSA 88.16, QED 0.88
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCC2CC2)cc1)c1ccccn1
InChIKey: GDQYYNQUUMOJTJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 331.4, ALogP 2.02, HBA 4, HBD 2, PSA 88.16, QED 0.85
Compound (SMILES): COCCNS(=O)(=O)c1ccc(NC(=O)c2ccccn2)cc1
InChIKey: UDJGBCGYRNFSMS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 335.39, ALogP 1.26, HBA 5, HBD 2, PSA 97.39, QED 0.74
Compound (SMILES): CC1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccccn3)cc2)CC1
InChIKey: GRHKWMYCLAXLQX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells assessed as potentiation of glutamate-induced calcium mobilization
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 359.45, ALogP 2.75, HBA 4, HBD 1, PSA 79.37, QED 0.91
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3cccc(O)c3)ccc12
InChIKey: SCPIHIARIJSIHX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 291.31, ALogP 2.86, HBA 4, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(O)cc3)ccc12
InChIKey: XDVPSPPTGQHBFO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 291.31, ALogP 2.86, HBA 4, HBD 2, PSA 70.39, QED 0.57
Compound (SMILES): COc1ccc(-c2ccc3c(C)cc4n[nH]c(=O)n4c3c2)cc1
InChIKey: VYRHOURHSAYGJL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 305.34, ALogP 3.16, HBA 4, HBD 1, PSA 59.39, QED 0.62
Compound (SMILES): CCN(CC)CCOc1ccc(-c2ccc3c(C)cc4n[nH]c(=O)n4c3c2)cc1
InChIKey: PTNAJTMKGGVXNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 390.49, ALogP 3.87, HBA 5, HBD 1, PSA 62.63, QED 0.52
Compound (SMILES): Cc1cc2n[nH]c(=O)n2c2cc(-c3ccc(OCCN4CCOCC4)cc3)ccc12
InChIKey: QDJLLXGMPVLYDJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of His6-CHK1 expressed in baculovirus infected Sf9 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 404.47, ALogP 2.86, HBA 6, HBD 1, PSA 71.86, QED 0.55
Compound (SMILES): CC(C)(C)c1nnc(-c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2Cn2cncn2)s1
InChIKey: AYVOANBRQFDRFL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 1.93 nM (pChEMBL 8.710000038146973)
Descriptors: MW 510.45, ALogP 6.3, HBA 8, HBD 0, PSA 74.31, QED 0.28
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CC1
InChIKey: GCSATLOGNWPROA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 1.66 nM (pChEMBL 8.779999732971191)
Descriptors: MW 562.41, ALogP 6.6, HBA 8, HBD 0, PSA 74.31, QED 0.23
Compound (SMILES): FC(F)(F)C1(c2nnc(-c3nn(-c4ccccc4Cl)c(-c4ccc(Cl)cc4)c3Cn3cncn3)s2)CCC1
InChIKey: ARYZYLWNMYEBDQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 1.01 nM (pChEMBL 9)
Descriptors: MW 576.44, ALogP 6.99, HBA 8, HBD 0, PSA 74.31, QED 0.22
Compound (SMILES): FC(F)(F)c1ccccc1-n1nc(-c2nnc(C3(C(F)(F)F)CCC3)s2)c(Cn2cncn2)c1-c1ccc(Cl)cc1
InChIKey: MRASNHIATKPYOX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in Sprague-Dawley rat cerebellum after 1 hr by liquid scintillation counting
Measurement: IC50 = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 609.99, ALogP 7.35, HBA 8, HBD 0, PSA 74.31, QED 0.19
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc(C(=O)NCCN(C)C)c(C)[se]2)ccc1O
InChIKey: ULUZEAOVELWZRO-STZFKDTASA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 524.48
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(/C=C2\C(=O)Nc3cc(-c4ccc(O)c(OC)c4)ccc32)[se]c1C
InChIKey: KVTZETJEKCDDAU-KQWNVCNZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 552.53
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc(C(=O)NCCN3CCCC3)c(C)[se]2)ccc1O
InChIKey: JNRIXXLRBNIULV-KQWNVCNZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 550.52
Compound (SMILES): COc1cc(-c2ccc3c(c2)NC(=O)/C3=C\c2cc(C(=O)NCCN3CCOCC3)c(C)[se]2)ccc1O
InChIKey: ZNNHPDWDBDFEQM-KQWNVCNZSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant GST-Chk1after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 566.52
Compound (SMILES): COc1cccc(S[C@H](C)CNC(=O)C2CC2)c1
InChIKey: IREAESBFNUITAT-SNVBAGLBSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 265.38, ALogP 2.7, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): COc1cccc(S[C@@H](C)CNC(=O)C2CC2)c1
InChIKey: IREAESBFNUITAT-JTQLQIEISA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 265.38, ALogP 2.7, HBA 3, HBD 1, PSA 38.33, QED 0.8
Compound (SMILES): CCCC(=O)NCC(C)Oc1cccc(OC)c1
InChIKey: RTKWSWDCBSEGMN-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 3.715 nM (pChEMBL 8.430000305175781)
Descriptors: MW 251.33, ALogP 2.38, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCCC(=O)NC[C@@H](C)Oc1cccc(OC)c1
InChIKey: RTKWSWDCBSEGMN-LLVKDONJSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 251.33, ALogP 2.38, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCCC(=O)NC[C@H](C)Oc1cccc(OC)c1
InChIKey: RTKWSWDCBSEGMN-NSHDSACASA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 2.754 nM (pChEMBL 8.5600004196167)
Descriptors: MW 251.33, ALogP 2.38, HBA 3, HBD 1, PSA 47.56, QED 0.81
Compound (SMILES): CCCC(=O)NCC(C)Sc1cccc(OC)c1
InChIKey: ROCNGHYQUYTCBB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 267.39, ALogP 3.09, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CCCC(=O)NC[C@@H](C)Sc1cccc(OC)c1
InChIKey: ROCNGHYQUYTCBB-LLVKDONJSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 267.39, ALogP 3.09, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CCCC(=O)NC[C@H](C)Sc1cccc(OC)c1
InChIKey: ROCNGHYQUYTCBB-NSHDSACASA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [125I]iodomelatonin from human cloned MT2 receptor expressed in rat NIH3T3 cells after 90 mins
Measurement: Ki = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 267.39, ALogP 3.09, HBA 3, HBD 1, PSA 38.33, QED 0.77
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cc(C)n(C)n3)c2)o1)C1CCCCC1
InChIKey: FAHQCMMNJMAMQH-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 491.59, ALogP 3.34, HBA 6, HBD 3, PSA 118.26, QED 0.45
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3cnn(C)c3)c2)o1)C1CCCCC1
InChIKey: DAIPKGZQWAUYKF-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 477.57, ALogP 3.03, HBA 6, HBD 3, PSA 118.26, QED 0.46
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3csc(C)n3)c2)o1)C1CCCCC1
InChIKey: WCMRNSFGFNNKLJ-HSZRJFAPSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 494.62, ALogP 4.07, HBA 6, HBD 3, PSA 113.33, QED 0.44
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2cccc(CNC(=O)c3ccccn3)c2)o1)C1CCCCC1
InChIKey: RNKZGNDTDUXUQW-XMMPIXPASA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 474.56, ALogP 3.7, HBA 5, HBD 3, PSA 113.33, QED 0.46
Compound (SMILES): CN(C)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: DVIFVYZZPLRXHC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 378.48, ALogP 2.51, HBA 6, HBD 2, PSA 74.56, QED 0.63
Compound (SMILES): CCN(CC)CCNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: YOUJPULCUSULFA-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 406.53, ALogP 3.29, HBA 6, HBD 2, PSA 74.56, QED 0.54
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: BYOPCIIIMROPRL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 392.51, ALogP 2.85, HBA 6, HBD 1, PSA 65.77, QED 0.64
Compound (SMILES): CC(N)CNC(=O)c1ccc(-c2cnc3ccc(NCC4CC4)nn23)cc1
InChIKey: RQZWXMOPEGDGAD-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of purified His-tagged IKK-beta after 15 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 364.45, ALogP 2.3, HBA 6, HBD 3, PSA 97.34, QED 0.6