lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)c1ccccc1
InChIKey: DYHYRTFULZNMOR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 500.63, ALogP 4.57, HBA 6, HBD 3, PSA 102.3, QED 0.3
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CNc3ccccc3)ccc21
InChIKey: LZORISKWNUHULX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 486.6, ALogP 4.55, HBA 6, HBD 4, PSA 111.09, QED 0.27
Compound (SMILES): CN(Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C1CCCCC1
InChIKey: NBGLUPSFCNIDOO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 506.68, ALogP 4.7, HBA 6, HBD 3, PSA 102.3, QED 0.34
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CNC3CCCCC3)ccc21
InChIKey: RSZZFPDNNOBJGC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 492.65, ALogP 4.36, HBA 6, HBD 4, PSA 111.09, QED 0.31
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cccc(C)c4)nc3n(CCNC(C)=O)c2=O)cc1
InChIKey: CUZUNVLTQYLNFQ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 457.53, ALogP 3.52, HBA 7, HBD 2, PSA 98.14, QED 0.42
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC(C(N)=O)C2)c1
InChIKey: JINHXQDDSOFEQJ-ZYZRXSCRSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 543.65, ALogP -0.13, HBA 7, HBD 6, PSA 214.56, QED 0.17
Compound (SMILES): CCOC(=O)N1CCN(C(=O)[C@H](Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2cccc(NC(=O)CCN)c2)CC1
InChIKey: PNBWWTOCZSBDGF-QFIPXVFZSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 573.68, ALogP 0.45, HBA 8, HBD 5, PSA 201.01, QED 0.19
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCN(c3ccc(O)cc3)CC2)c1
InChIKey: LZDMFSBYJNRSGE-SANMLTNESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 593.71, ALogP 1.2, HBA 8, HBD 6, PSA 194.94, QED 0.14
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC[C@@H]2C(=O)O)c1
InChIKey: KYJCNIIMJGJXRZ-LEWJYISDSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 544.63, ALogP 0.61, HBA 7, HBD 6, PSA 208.77, QED 0.17
Compound (SMILES): COC(=O)/C=C/c1cccc(-c2cncc(N3CCCN(C)CC3)n2)c1
InChIKey: PMKKQYHAIBDZPR-BQYQJAHWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 352.44, ALogP 2.47, HBA 6, HBD 0, PSA 58.56, QED 0.62
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C(N)=O)c3)n2)CC1
InChIKey: QQYNGYCPUGWHFT-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 337.43, ALogP 1.78, HBA 5, HBD 1, PSA 75.35, QED 0.86
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(CCC(=O)O)c3)n2)CC1
InChIKey: IJUBBPPDMGHDJN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 340.43, ALogP 2.3, HBA 5, HBD 1, PSA 69.56, QED 0.9
Compound (SMILES): CN1CCCN(c2cncc(-c3cccc(/C=C/C4=NNNN4)c3)n2)CC1
InChIKey: QUCRCCGOYNGKDZ-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 364.46, ALogP 1.22, HBA 8, HBD 3, PSA 80.71, QED 0.75
Compound (SMILES): CN1CCCN(c2cncc(-c3ccccc3)n2)CC1
InChIKey: FMUYLEKODRHFDW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 268.36, ALogP 2.29, HBA 4, HBD 0, PSA 32.26, QED 0.84
Compound (SMILES): CNc1nc2c(nc(NC)c3ncn(C)c32)s1
InChIKey: JQRXDQHWUPGSCK-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 248.31, ALogP 1.66, HBA 7, HBD 2, PSA 67.66, QED 0.72
Compound (SMILES): CNc1nc2sc(NCCO)nc2c2c1ncn2C
InChIKey: ZNTISAYKMXPVAY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 278.34, ALogP 1.02, HBA 8, HBD 3, PSA 87.89, QED 0.66
Compound (SMILES): CNc1nc2sc(N3CC=CCC3)nc2c2c1ncn2C
InChIKey: FSGFCPRTQRCDIX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 300.39, ALogP 2.39, HBA 7, HBD 1, PSA 58.87, QED 0.74
Compound (SMILES): CNc1nc2sc(N3CCCCC3)nc2c2c1ncn2C
InChIKey: CTQXNVIFXROTCU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 302.41, ALogP 2.61, HBA 7, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): CNc1nc2sc(N3CCCCCC3)nc2c2c1ncn2C
InChIKey: HGBQLAOVJSOGBE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 316.43, ALogP 3, HBA 7, HBD 1, PSA 58.87, QED 0.79
Compound (SMILES): CNC(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1
InChIKey: BYMRVDVGQVMXFP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 276.33, ALogP 0.98, HBA 7, HBD 2, PSA 84.73, QED 0.73
Compound (SMILES): CCNC(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1
InChIKey: ZAAVRKZHEYAOTQ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 290.35, ALogP 1.37, HBA 7, HBD 2, PSA 84.73, QED 0.76
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN3CCCCC3)nc2N)cc1I
InChIKey: QWGYVISNASORKE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 511.41, ALogP 4.49, HBA 7, HBD 2, PSA 85.53, QED 0.51
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN3CCC(O)CC3)nc2N)cc1I
InChIKey: QIUGFNUDQJFIFZ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 527.41, ALogP 3.46, HBA 8, HBD 3, PSA 105.76, QED 0.45
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN3CCNCC3)nc2N)cc1I
InChIKey: XSLRIMWVCONACE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 512.4, ALogP 2.9, HBA 8, HBD 3, PSA 97.56, QED 0.47
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCN3CCOCC3)nc2N)cc1I
InChIKey: IQEIDXMZRHBDKY-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 513.38, ALogP 3.33, HBA 8, HBD 2, PSA 94.76, QED 0.52
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC3CCOCC3)nc2N)cc1I
InChIKey: DOIRBVVZCMJEJL-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 484.34, ALogP 4.18, HBA 7, HBD 2, PSA 91.52, QED 0.59
Compound (SMILES): Nc1ccnc(N2CCC(NC(=O)[C@@H]3CCCO3)(c3ccccc3)CC2)c1
InChIKey: GVOROESSOVMDMF-SFHVURJKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 366.47, ALogP 2.45, HBA 5, HBD 2, PSA 80.48, QED 0.87
Compound (SMILES): CC(=O)N(c1ccccc1)C1CCN(c2cc(N)ccn2)CC1
InChIKey: LUMFZRAFBFWZRW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 310.4, ALogP 2.69, HBA 4, HBD 1, PSA 62.46, QED 0.95
Compound (SMILES): Nc1ccnc(N2CCC3(CC2)OCc2ccccc23)c1
InChIKey: MGQVSVUXSCNPLN-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 281.36, ALogP 2.69, HBA 4, HBD 1, PSA 51.38, QED 0.87
Compound (SMILES): CCN(CC)C(=O)[C@H]1OC2(CCN(c3cc(N)ccn3)CC2)c2ccccc21
InChIKey: SHEDQJAJKFPZHY-FQEVSTJZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.49, ALogP 3.1, HBA 5, HBD 1, PSA 71.69, QED 0.88
Compound (SMILES): Nc1ccnc(N2CCC3(CC2)OC(c2ccccc2)c2ccccc23)c1
InChIKey: NPAADSKMLSZJIV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 357.46, ALogP 4.28, HBA 4, HBD 1, PSA 51.38, QED 0.74
Compound (SMILES): O=C(/C=C/c1ccc(OCc2ccccc2)c(OCc2ccccc2)c1)c1ccccc1O
InChIKey: LHMDXKJKKAITQJ-BMRADRMJSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by enzyme immunoassay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 436.51, ALogP 6.45, HBA 4, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): COc1cccc(/C=C/C(=O)c2ccccc2O)c1OC
InChIKey: HKKXNGSRSNONCJ-ZHACJKMWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by enzyme immunoassay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 284.31, ALogP 3.31, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): COc1cc(/C=C/C(=O)c2ccccc2O)cc(OC)c1OC
InChIKey: SRSBUHVXNLHWHU-CMDGGOBGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2-mediated PGE2 production in LPS-stimulated mouse RAW264.7 cells by enzyme immunoassay
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 314.34, ALogP 3.31, HBA 5, HBD 1, PSA 64.99, QED 0.65
Compound (SMILES): CN/C(=N/C#N)N1CCC(CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIKey: ATINLGULZVKYSO-UQWUFBTJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 509.7, ALogP 4.99, HBA 5, HBD 1, PSA 72.48, QED 0.3
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(/C(=N\C#N)N2CCOCC2)CC1
InChIKey: NQXSIRJUWDUUDB-JRLSCVPWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 565.77, ALogP 5.11, HBA 6, HBD 0, PSA 72.92, QED 0.24
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(C(=O)O)c2ccccc2)CC1
InChIKey: UHFCAQNLJVXUIU-WMDUMRETSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 562.76, ALogP 6.76, HBA 5, HBD 1, PSA 61.6, QED 0.26
Compound (SMILES): COc1ccc(C(C(=O)O)N2CCC(CCN3[C@@H]4CC[C@H]3C[C@@H](n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)cc1
InChIKey: PQQXVQHDJSFGPZ-XHMUIODYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 592.78, ALogP 6.77, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2cccc(F)c2)CCN(C(C(=O)O)c2ccc(F)cc2)CC1
InChIKey: HTVPBKMQDVVVRD-WMDUMRETSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 598.74, ALogP 7.04, HBA 5, HBD 1, PSA 61.6, QED 0.24
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(C(=O)O)c2ccc3c(c2)OCO3)CC1
InChIKey: QOMFGNPECFGGMF-OLZRBHHCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 606.77, ALogP 6.49, HBA 7, HBD 1, PSA 80.06, QED 0.25
Compound (SMILES): Cc1cccc(C)c1C(C(=O)O)N1CCC(CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIKey: PJUZFIMJBIWYQW-QETJBZMDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 590.81, ALogP 7.38, HBA 5, HBD 1, PSA 61.6, QED 0.23
Compound (SMILES): Cc1cccc(C(C(=O)O)N2CCC(CCN3[C@@H]4CC[C@H]3C[C@@H](n3c(C)nc5ccccc53)C4)(c3ccccc3)CC2)c1C
InChIKey: YOJOIMABKIOJRY-QETJBZMDSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 590.81, ALogP 7.38, HBA 5, HBD 1, PSA 61.6, QED 0.23
Compound (SMILES): Cc1nc2ccccc2n1[C@H]1C[C@H]2CC[C@@H](C1)N2CCC1(c2ccccc2)CCN(C(C(=O)O)c2ccc(Cl)s2)CC1
InChIKey: QBGFOGSWODCRIX-ROYSLGERSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 603.23, ALogP 7.48, HBA 6, HBD 1, PSA 61.6, QED 0.23
Compound (SMILES): COC(=O)C(c1ccccc1)N1CCC(CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIKey: DOKCTIDKDIKECV-REZRWBRJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 576.79, ALogP 6.85, HBA 6, HBD 0, PSA 50.6, QED 0.21
Compound (SMILES): COC(=O)C(c1ccc(F)cc1)N1CCC(CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIKey: RRFIHKNSVPKCRY-REZRWBRJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 594.78, ALogP 6.99, HBA 6, HBD 0, PSA 50.6, QED 0.21
Compound (SMILES): COC(=O)C(c1cccc(C)c1C)N1CCC(CCN2[C@@H]3CC[C@H]2C[C@@H](n2c(C)nc4ccccc42)C3)(c2ccccc2)CC1
InChIKey: FJROMRAVXXGMPG-ZCJGYHHRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Displacement of [125I]MIP-1beta from CCR5 expressed in CHO cell membrane
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 604.84, ALogP 7.47, HBA 6, HBD 0, PSA 50.6, QED 0.2
Compound (SMILES): CCOC(=O)OC[C@H]1O[C@@H](Oc2ccccc2Cc2ccc(OC)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: QLXKHBNJTPICNF-QMCAAQAGSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as [14C]AMG uptake after 45 mins
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 448.47, ALogP 1.65, HBA 9, HBD 3, PSA 123.91, QED 0.52
Compound (SMILES): CCOC(=O)COc1ccc(CCNc2ncnc3ccc(Cl)cc23)cc1
InChIKey: MGWWTPQTQSMJGT-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: Inhibition of Huntingtin protein aggregation by cell based assay
Measurement: IC50 = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 385.85, ALogP 3.88, HBA 6, HBD 1, PSA 73.34, QED 0.59
Compound (SMILES): CCCNc1ncnc2ccc(Br)cc12
InChIKey: DOZMJXJVQQNXMN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of CDK8/Cyclin C (unknown origin) using RBER-IRStide as substrate by radiometric assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 266.14, ALogP 3.21, HBA 3, HBD 1, PSA 37.81, QED 0.93
Compound (SMILES): C=CCNc1ncnc2ccc(Br)cc12
InChIKey: BCPOLXUSCUFDGE-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 264.13, ALogP 2.99, HBA 3, HBD 1, PSA 37.81, QED 0.87
Compound (SMILES): Brc1ccc2ncnc(NCc3ccccc3)c2c1
InChIKey: CRIVWOZDTPNCTP-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 314.19, ALogP 4, HBA 3, HBD 1, PSA 37.81, QED 0.79
Compound (SMILES): O=C(NCc1cc(-c2cccc(CN3CCNCC3)c2)ccc1F)c1ccc2c(c1)OCO2
InChIKey: YYMCSLOGSPQTBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 447.51, ALogP 3.56, HBA 5, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): Cc1ccc(-c2cccc(CN3CCNCC3)c2)cc1CNC(=O)c1ccc2c(c1)OCO2
InChIKey: JBFZFDYEPFJJLV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 443.55, ALogP 3.73, HBA 5, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1F)c1ccc2c(c1)OCO2
InChIKey: UUUSUGOZBNBBQR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 447.51, ALogP 3.56, HBA 5, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): Cc1c(CNC(=O)c2ccc3c(c2)OCO3)cccc1-c1cccc(CN2CCNCC2)c1
InChIKey: NENDOUAXXLHWFM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.55, ALogP 3.73, HBA 5, HBD 2, PSA 62.83, QED 0.61
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CN)ccc21
InChIKey: ARDVVVHRXGYORG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 410.5, ALogP 2.39, HBA 6, HBD 4, PSA 125.08, QED 0.4
Compound (SMILES): CNCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: PGXXNNIGDDGRPV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 424.53, ALogP 2.65, HBA 6, HBD 4, PSA 111.09, QED 0.38
Compound (SMILES): CN(C)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: CFAYMFXAARPSEQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.56, ALogP 2.99, HBA 6, HBD 3, PSA 102.3, QED 0.43
Compound (SMILES): CC(C)(O)Cn1/c(=N/C(=O)c2ccc(-c3cn[nH]c3)s2)[nH]c2cc(CNCc3ccccc3)ccc21
InChIKey: IXXBKMMVWWTOCC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 500.63, ALogP 4.22, HBA 6, HBD 4, PSA 111.09, QED 0.26
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4ccc(Cl)c(Cl)c4)nc3n(CCC(N)=O)c2=O)cc1
InChIKey: MAFNFIKYPHIRFH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 498.37, ALogP 4.26, HBA 7, HBD 2, PSA 112.13, QED 0.38
Compound (SMILES): COc1ccc(-c2nc3ccc(NCc4cccc(C(F)(F)F)c4)nc3n(CCC(N)=O)c2=O)cc1
InChIKey: XWKNIHACUXAXDU-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 497.48, ALogP 3.97, HBA 7, HBD 2, PSA 112.13, QED 0.38
Compound (SMILES): CNC(=O)CCn1c(=O)c(-c2ccc(OC)cc2)nc2ccc(NCc3cccc(C(F)(F)F)c3)nc21
InChIKey: ZNFKEOYKZWMUEZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 511.5, ALogP 4.23, HBA 7, HBD 2, PSA 98.14, QED 0.37
Compound (SMILES): CC1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
InChIKey: ZTGIKJJBRLQJBY-UGNFMNBCSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 514.65, ALogP 1.55, HBA 6, HBD 5, PSA 171.47, QED 0.24
Compound (SMILES): COC(=O)[C@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
InChIKey: DFJXDNJQGLNAPO-FCHUYYIVSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 558.66, ALogP 0.7, HBA 8, HBD 5, PSA 197.77, QED 0.15
Compound (SMILES): COC(=O)[C@@H]1CCCCN1C(=O)[C@H](Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1cccc(NC(=O)CCN)c1
InChIKey: DFJXDNJQGLNAPO-VXKWHMMOSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 69400 nM (pChEMBL 4.159999847412109)
Descriptors: MW 558.66, ALogP 0.7, HBA 8, HBD 5, PSA 197.77, QED 0.15
Compound (SMILES): O=C(O)/C=C/c1cccc(-c2cncc(N3CCCNCC3)n2)c1
InChIKey: BNLMRXUZCYLPPZ-AATRIKPKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 324.38, ALogP 2.04, HBA 5, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): O=C(O)/C=C/c1cccc(-c2cncc(N3CCCCCC3)n2)c1
InChIKey: WDZDDMASMAAQLB-CMDGGOBGSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 323.4, ALogP 3.62, HBA 4, HBD 1, PSA 66.32, QED 0.87
Compound (SMILES): CC(=O)N1CCCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: SSWBAEBPHNUZNC-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 366.42, ALogP 2.3, HBA 5, HBD 1, PSA 86.63, QED 0.84
Compound (SMILES): CN1CCN(c2cncc(-c3cccc(/C=C/C(=O)O)c3)n2)CC1
InChIKey: VFMYZIUNMNUZNK-AATRIKPKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.38, ALogP 1.99, HBA 5, HBD 1, PSA 69.56, QED 0.87
Compound (SMILES): O=C(O)/C=C/c1cccc(-c2cncc(N3CCNCC3)n2)c1
InChIKey: FODQNTDRJCXQQJ-SNAWJCMRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 310.36, ALogP 1.65, HBA 5, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): O=C(O)/C=C/c1cccc(-c2cncc(N3CCOCC3)n2)c1
InChIKey: YFZGNPRWWXZIMC-SNAWJCMRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 311.34, ALogP 2.08, HBA 5, HBD 1, PSA 75.55, QED 0.87
Compound (SMILES): CNc1nc2sc(C(=O)NC3CCCC3)nc2c2c1ncn2C
InChIKey: JTGGXKLNOOTJHT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 330.42, ALogP 2.29, HBA 7, HBD 2, PSA 84.73, QED 0.77
Compound (SMILES): CCN(CC)C(=O)c1nc2c(nc(NC)c3ncn(C)c32)s1
InChIKey: YIZAOVGOIIYCJC-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 318.41, ALogP 2.1, HBA 7, HBD 1, PSA 75.94, QED 0.8
Compound (SMILES): CNc1nc2sc(C(=O)NCc3cccs3)nc2c2c1ncn2C
InChIKey: LLZMPAOVEQJHBL-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK2-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 358.45, ALogP 2.61, HBA 8, HBD 2, PSA 84.73, QED 0.59
Compound (SMILES): CNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C
InChIKey: MCWGUGKKHNUTER-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 313.36, ALogP 3.43, HBA 6, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): CCNc1nc2sc(-c3ccc(F)cc3)nc2c2c1ncn2C
InChIKey: BNNHUJVLSQMBPR-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 327.39, ALogP 3.82, HBA 6, HBD 1, PSA 55.63, QED 0.62
Compound (SMILES): Cn1cnc2c(N)nc3sc(-c4ccc(F)cc4)nc3c21
InChIKey: LPPXJBVZCQFRGB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK1-mediated phosphorylation of GST-IkappaBalpha fusion protein afterr 60 mins by fluorescence polarization assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 299.33, ALogP 2.97, HBA 6, HBD 1, PSA 69.62, QED 0.59
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC3CCN(S(C)(=O)=O)CC3)nc2N)cc1I
InChIKey: RQMPLNBPKOBZCO-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 561.45, ALogP 3.42, HBA 8, HBD 2, PSA 119.67, QED 0.49
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCO)nc2N)cc1I
InChIKey: QEDZJVBTAIIIKK-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 444.27, ALogP 2.99, HBA 7, HBD 3, PSA 102.52, QED 0.56
Compound (SMILES): COCCNc1ncc(Oc2cc(I)c(OC)cc2C(C)C)c(N)n1
InChIKey: VBJUUIXSNUGTKX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 458.3, ALogP 3.65, HBA 7, HBD 2, PSA 91.52, QED 0.46
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NCCCO)nc2N)cc1I
InChIKey: FMAJSGZHUASBCF-UHFFFAOYSA-N
Target: P2X2/P2X3 heterotrimeric receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity against human P2X2/3 receptor expressed in CHOK1 cells assessed as inhibition of alpha,beta-meATP-induced calcium response incubated for 20 mins by Fluo-3AM dye based FLIPR assay
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.41
Compound (SMILES): COc1cc(C(C)C)c(Oc2cnc(NC(C)CO)nc2N)cc1I
InChIKey: VNWUBGXXAPOYKJ-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49654
Assay: Antagonist activity at rat P2X3 receptor expressed in CHO cells by FLIPR
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 458.3, ALogP 3.38, HBA 7, HBD 3, PSA 102.52, QED 0.55
Compound (SMILES): CN(C)C(=O)[C@H]1CC2(CCN(c3cc(N)ccn3)CC2)c2ccccc21
InChIKey: ZUCLPYSGDNZUOF-KRWDZBQOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 350.47, ALogP 2.78, HBA 4, HBD 1, PSA 62.46, QED 0.9
Compound (SMILES): COc1cccc(C2(C)CN(c3cc(N)ccn3)C2)c1
InChIKey: PSAGNQSIEQQFKW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 269.35, ALogP 2.45, HBA 4, HBD 1, PSA 51.38, QED 0.93
Compound (SMILES): COc1ccc(C(=O)N(c2cc(C)ccn2)C2CCN(c3cc(N)ccn3)CC2)cc1
InChIKey: RXSWEDMCSMQRSX-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 417.51, ALogP 3.69, HBA 6, HBD 1, PSA 84.58, QED 0.68
Compound (SMILES): Nc1ccnc(N2CCC(N(C(=O)C3CCCCC3)c3ccccn3)CC2)c1
InChIKey: ITBSYYSBUXVODF-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.51, ALogP 3.64, HBA 5, HBD 1, PSA 75.35, QED 0.88
Compound (SMILES): COc1cccc(C(=O)N(c2ccccn2)C2CCN(c3cc(N)ccn3)CC2)c1
InChIKey: SXNZZOLRRULMMG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at delta opioid receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production by ALPHAscreen assay
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 403.49, ALogP 3.38, HBA 6, HBD 1, PSA 84.58, QED 0.7
Compound (SMILES): CC(=O)c1cc(C(C)=O)c2c(=O)cc(-c3ccccc3)oc2c1
InChIKey: MZWJCYFBKVRINA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 306.32, ALogP 3.87, HBA 4, HBD 0, PSA 64.35, QED 0.69
Compound (SMILES): c1ccc(C2=NC(c3ccccc3)(c3ccccc3)CN2)cc1
InChIKey: KXSXOHNHKQJMNF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 298.39, ALogP 3.98, HBA 2, HBD 1, PSA 24.39, QED 0.78
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3ccccc3)=N2)cc1
InChIKey: QHLIBNPMZZLGDJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 334.37, ALogP 4.26, HBA 2, HBD 1, PSA 24.39, QED 0.76
Compound (SMILES): Fc1ccc(C2(c3ccc(F)cc3)CNC(c3ccccc3Cl)=N2)cc1
InChIKey: CEWAFXCNDQBSHL-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant neuropeptide Y5 receptor expressed in thymidine kinase-deficient mouse LM cells
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 368.81, ALogP 4.91, HBA 2, HBD 1, PSA 24.39, QED 0.7
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCC2)C1
InChIKey: MNQVTPQZNBDJEU-QUCCMNQESA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 450.47, ALogP 5.68, HBA 2, HBD 2, PSA 41.13, QED 0.55
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NCC2CCOCC2)C1
InChIKey: FWOAOVBHYIZBNZ-IRLDBZIGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 494.52, ALogP 5.55, HBA 3, HBD 2, PSA 50.36, QED 0.49
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCC2)C1
InChIKey: LNEPKEKPCNDFBQ-CTNGQTDRSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]hMCP1 from human CCR2 receptor expressed in CHO cells
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 464.49, ALogP 6.07, HBA 2, HBD 2, PSA 41.13, QED 0.5
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCCCC2)C1
InChIKey: AGRUIFPFWPXZNV-IRLDBZIGSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [125I]-CCL2 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 478.52, ALogP 6.46, HBA 2, HBD 2, PSA 41.13, QED 0.46
Compound (SMILES): C=CCN1C[C@@H]2c3nc4ccccc4c(C)c3C[C@H]1CN2Cc1ccc(OC)cc1
InChIKey: UJYVTFBXRHKUFI-NBGIEHNGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 399.54, ALogP 4.52, HBA 4, HBD 0, PSA 28.6, QED 0.59
Compound (SMILES): C=CCN1C[C@@H]2c3nc4ccccc4c(C)c3C[C@H]1CN2Cc1ccc(OC)cc1OC
InChIKey: COVGTYFDBSEGMI-NBGIEHNGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane by scintillation analysis
Measurement: Ki = 5460 nM (pChEMBL 5.260000228881836)
Descriptors: MW 429.56, ALogP 4.53, HBA 5, HBD 0, PSA 37.83, QED 0.54
Compound (SMILES): CCc1ccc(Cc2ccccc2[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChIKey: NZYQWFIMKYQQHO-ADAARDCZSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human kidney SGLT2 assessed as renal glucose reabsorption
Measurement: EC50 > 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 358.43, ALogP 1.35, HBA 5, HBD 4, PSA 90.15, QED 0.65
Compound (SMILES): CN(Cc1ccc(-c2ccccc2C(F)(F)F)cc1)CC(O)c1ccccc1
InChIKey: RIXQDHACOHGLCV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.43, ALogP 5.54, HBA 2, HBD 1, PSA 23.47, QED 0.6
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc(CN2CCOC(c3ccccc3)C2)cc1
InChIKey: JGFCVRSCIFSRKJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 397.44, ALogP 5.95, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc(CN2CCCC(c3ccccc3)C2)cc1
InChIKey: VVMFRJIOTJIKSV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 395.47, ALogP 6.75, HBA 1, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): FC(F)(F)c1ccccc1-c1ccc(CN2CCO[C@@H](c3ccccc3)C2)cc1
InChIKey: JGFCVRSCIFSRKJ-HSZRJFAPSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells assessed as inhibition of forskolin-induced cAMP release
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 397.44, ALogP 5.95, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): O=S(=O)(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccc2c(c1)OCO2
InChIKey: DABOCKHWKVKIBT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 465.58, ALogP 2.97, HBA 6, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): O=C(Nc1cccc(-c2cccc(CN3CCNCC3)c2)c1)c1ccc2c(c1)OCO2
InChIKey: GUHFKILYEZRVAS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 415.49, ALogP 3.74, HBA 5, HBD 2, PSA 62.83, QED 0.66
Compound (SMILES): O=C(NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1)Nc1ccc2c(c1)OCO2
InChIKey: YXOYZWXQUSPZBK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 444.54, ALogP 3.81, HBA 5, HBD 3, PSA 74.86, QED 0.54
Compound (SMILES): N#Cc1ccccc1C(=O)NCc1cccc(-c2cccc(CN3CCNCC3)c2)c1
InChIKey: FDUXTTJVEBRQLR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Antagonist activity at human recombinant muscarinic M3 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by FLIPR assay
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 410.52, ALogP 3.56, HBA 4, HBD 2, PSA 68.16, QED 0.65
Compound (SMILES): CN(Cc1cccnc1)Cc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: PLHLUTRXYOYAMQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 515.64, ALogP 3.96, HBA 7, HBD 3, PSA 115.19, QED 0.29
Compound (SMILES): CCC(C)NCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: IUPOUNFOIQBJFD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 466.61, ALogP 3.82, HBA 6, HBD 4, PSA 111.09, QED 0.32
Compound (SMILES): CC(C)CNCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O
InChIKey: GKYYNGUNIGRDPF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 466.61, ALogP 3.68, HBA 6, HBD 4, PSA 111.09, QED 0.32
Compound (SMILES): C[C@@H](NCc1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CC(C)(C)O)C(C)(C)C
InChIKey: MUAICZWSFWUFNA-MRXNPFEDSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Binding affinity to ITK by DELFIA-based molecular assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 494.67, ALogP 4.46, HBA 6, HBD 4, PSA 111.09, QED 0.3
Compound (SMILES): CC(=O)NCCn1c(=O)c(-c2cccnc2)nc2ccc(NCc3ccc(Cl)c(Cl)c3)nc21
InChIKey: BTTIPGMFWRCWMD-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 483.36, ALogP 3.91, HBA 7, HBD 2, PSA 101.8, QED 0.41
Compound (SMILES): CC(=O)NCCn1c(=O)c(-c2cccnc2)nc2ccc(NCc3ccc(F)c(Cl)c3)nc21
InChIKey: XJFLMHKMZJEILW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 466.9, ALogP 3.39, HBA 7, HBD 2, PSA 101.8, QED 0.43
Compound (SMILES): CC(=O)NCCn1c(=O)c(-c2cccnc2)nc2ccc(NCc3cccc(C(F)(F)F)c3)nc21
InChIKey: XHMGFTJVRQWJHO-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of Delta-9-desaturase in human HepG2 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.47, ALogP 3.62, HBA 7, HBD 2, PSA 101.8, QED 0.42
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(NC(=O)CCN)c2)C(=O)N2CCCC[C@H]2C(=O)O)c1
InChIKey: KYJCNIIMJGJXRZ-SFTDATJTSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 79000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 544.63, ALogP 0.61, HBA 7, HBD 6, PSA 208.77, QED 0.17
Compound (SMILES): CCOC(=O)CN[C@@H](C(=O)N1CC[C@H]1C(=O)NCc1ccc(/C(N)=N\O)cc1)C1CCCCC1
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin (unknown origin)
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 473.57, ALogP 1.1, HBA 7, HBD 4, PSA 146.35, QED 0.13
Compound (SMILES): NCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIKey: BJOQDHMIQZVJRI-SNAWJCMRSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 284.32, ALogP 1.61, HBA 5, HBD 3, PSA 101.13, QED 0.7
Compound (SMILES): NCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIKey: PTWSEGPYHSUYPP-AATRIKPKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 298.35, ALogP 2, HBA 5, HBD 3, PSA 101.13, QED 0.53
Compound (SMILES): NCCCCNc1cncc(-c2cccc(/C=C/C(=O)O)c2)n1
InChIKey: KCXFEPOPVGRWEO-VOTSOKGWSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 312.37, ALogP 2.39, HBA 5, HBD 3, PSA 101.13, QED 0.51