lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(CCN(Cc2ccccc2-c2ccc(CC3CCNCC3)cc2)C(=O)NC2CCCCC2)c1
InChIKey: WSVAVMCVONMDDJ-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in CHO cells by calcium mobilization-based FLIPR assay
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 539.76, ALogP 6.99, HBA 3, HBD 2, PSA 53.6, QED 0.29
Compound (SMILES): O=C(NC1CCCCC1)N(CCc1ccccc1)Cc1ccccc1-c1cccc(CN2CCNCC2)c1
InChIKey: SBRYLCYLOSNJJE-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Agonist activity at human recombinant motilin receptor expressed in HEK293 cells by calcium mobilization-based FLIPR assay
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.73, ALogP 5.85, HBA 3, HBD 2, PSA 47.61, QED 0.38
Compound (SMILES): O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cc(OC(F)(F)F)cc1Cl
InChIKey: VELSBWPCKDKOGF-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 598.41, ALogP 7.45, HBA 4, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): O=C(Nc1cc2ccccc2cc1C(=O)N[C@H](C(=O)O)C1CCCCC1)Nc1c(Cl)cc(Cl)cc1Cl
InChIKey: CTDGLQDIWIHFIA-QFIPXVFZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 548.85, ALogP 7.21, HBA 3, HBD 4, PSA 107.53, QED 0.26
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C2CCCCC2)c(C)c1
InChIKey: LZSPMCXLIBZRHM-SANMLTNESA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 487.6, ALogP 6.17, HBA 3, HBD 4, PSA 107.53, QED 0.33
Compound (SMILES): Cc1cc(F)ccc1-c1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)cc1
InChIKey: NYRFRZQRJIRSDI-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 403.5, ALogP 5.62, HBA 2, HBD 0, PSA 29.54, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N(Cc2ccccc2)CC2CCCO2)cc1
InChIKey: ZTVBNZAVVRLFTO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 401.51, ALogP 5.18, HBA 3, HBD 0, PSA 38.77, QED 0.55
Compound (SMILES): Cc1cc(-c2ccccc2)ccc1C(=O)N(Cc1ccccc1)CC1CCCO1
InChIKey: XAROWCRTGOITNW-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 385.51, ALogP 5.48, HBA 2, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): O=C(c1ccc(-c2ncccc2C(F)(F)F)cc1)N(Cc1ccccc1)CC1CCCO1
InChIKey: RRCKWKQIWXVACQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 440.47, ALogP 5.59, HBA 3, HBD 0, PSA 42.43, QED 0.5
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ONBQEOIKXPHGMB-VBSBHUPXSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 406.39, ALogP 0.44, HBA 9, HBD 6, PSA 156.91, QED 0.36
Compound (SMILES): O=C(CCc1ccccc1)c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: ZTNCCJMTVBEUQZ-UAFMIMERSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 358.39, ALogP 1.32, HBA 6, HBD 3, PSA 96.22, QED 0.65
Compound (SMILES): CC(=O)c1cc(O)cc(O)c1
InChIKey: WQXWIKCZNIGMAP-UHFFFAOYSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 152.15, ALogP 1.3, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): CC(=O)c1c(O)cccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XXZLJUUQYJROBE-OJAKKHQRSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki = 42120 nM (pChEMBL 4.380000114440918)
Descriptors: MW 284.26, ALogP -0.59, HBA 7, HBD 4, PSA 116.45, QED 0.55
Compound (SMILES): COc1cc2ncn(-c3cc(OCC4CCCCC4)c(C(N)=O)s3)c2cc1OC
InChIKey: WLALQQYUBWGRLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 415.52, ALogP 4.16, HBA 7, HBD 1, PSA 88.6, QED 0.63
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4cccs4)c(C(N)=O)s3)c2cc1OC
InChIKey: UKFXNDDYHAHTEM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 415.5, ALogP 3.84, HBA 8, HBD 1, PSA 88.6, QED 0.5
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccsc4)c(C(N)=O)s3)c2cc1OC
InChIKey: FSKPWMXAGUNAEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 415.5, ALogP 3.84, HBA 8, HBD 1, PSA 88.6, QED 0.5
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4sccc4Cl)c(C(N)=O)s3)c2cc1OC
InChIKey: ZTWJDVNPCLUQPU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.94, ALogP 4.5, HBA 8, HBD 1, PSA 88.6, QED 0.45
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccco4)c(C(N)=O)s3)c2cc1OC
InChIKey: SXMLPHKEKWTISC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 399.43, ALogP 3.38, HBA 8, HBD 1, PSA 101.74, QED 0.51
Compound (SMILES): COc1cc(F)ccc1-c1ccc2c(-c3nc4c(N5CCN(C)CC5)cccc4[nH]3)n[nH]c2c1
InChIKey: OCBSRJOAZOWGSW-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 456.53, ALogP 4.67, HBA 5, HBD 2, PSA 73.07, QED 0.41
Compound (SMILES): CN1CCN(c2cccc3nc(-c4n[nH]c5cc(-c6ccc(N)cc6)ccc45)[nH]c23)CC1
InChIKey: LPSCCOBGZSKECZ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 5.18 nM (pChEMBL 8.289999961853027)
Descriptors: MW 423.52, ALogP 4.11, HBA 5, HBD 3, PSA 89.86, QED 0.38
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6cccc(N)c6)ccc45)nc23)CC1
InChIKey: UAXFZSPPERCTJU-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.52, ALogP 4.11, HBA 5, HBD 3, PSA 89.86, QED 0.38
Compound (SMILES): CN1CCN(c2cccc3[nH]c(-c4n[nH]c5cc(-c6ccc(N)c(F)c6)ccc45)nc23)CC1
InChIKey: QFMIUUHQPLSESZ-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 441.51, ALogP 4.25, HBA 5, HBD 3, PSA 89.86, QED 0.36
Compound (SMILES): Clc1ccc(-c2cnnn2-c2ccc(Cl)cc2Cl)cc1
InChIKey: RMXMBJSRZMIWNC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716 from CB1 receptor in rat cerebellum homogenate
Measurement: Ki = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 324.6, ALogP 4.89, HBA 3, HBD 0, PSA 30.71, QED 0.67
Compound (SMILES): COC(=O)c1nnn(-c2ccc(Cl)cc2)c1-c1ccc(Cl)cc1
InChIKey: FKSOGOPNNZGNLB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716 from CB1 receptor in rat cerebellum homogenate
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 348.19, ALogP 4.03, HBA 5, HBD 0, PSA 57.01, QED 0.67
Compound (SMILES): COC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: VZQYRWITKQPJQV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716 from CB1 receptor in rat cerebellum homogenate
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 382.63, ALogP 4.68, HBA 5, HBD 0, PSA 57.01, QED 0.62
Compound (SMILES): CCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: TZIRXZSOHFPMOV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716 from CB1 receptor in rat cerebellum homogenate
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 396.66, ALogP 5.07, HBA 5, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): Oc1cc(Br)c(Cc2cc(O)c(O)cc2Br)cc1O
InChIKey: INVMVBVFVPXOPS-UHFFFAOYSA-N
Target: Isocitrate lyase (SINGLE PROTEIN), Candida albicans
UniProt: Q9P8Q7
Assay: Inhibition of Candida albicans ATCC 10231 isocitrate lyase
Measurement: IC50 = 46150 nM (pChEMBL 4.340000152587891)
Descriptors: MW 390.03, ALogP 3.62, HBA 4, HBD 4, PSA 80.92, QED 0.59
Compound (SMILES): COCCN(CCc1ccc(F)cc1)c1cc2nc(-c3ccco3)nn2c(N)n1
InChIKey: DRSVRQWWPXZVHQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 396.43, ALogP 2.8, HBA 8, HBD 1, PSA 94.71, QED 0.49
Compound (SMILES): COc1ccc(CCOc2cc3nc(-c4ccco4)nn3c(N)n2)cc1
InChIKey: XDSYJFDIMNNMSV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 351.37, ALogP 2.6, HBA 8, HBD 1, PSA 100.7, QED 0.57
Compound (SMILES): COc1ccc(CCNc2cc3nc(-c4ccco4)nn3c(N)n2)cc1
InChIKey: ZEOUTVYYOAHJLX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 350.38, ALogP 2.63, HBA 8, HBD 2, PSA 103.5, QED 0.55
Compound (SMILES): COc1ccc(CCN(C)c2cc3nc(-c4ccco4)nn3c(N)n2)cc1
InChIKey: RBQYAFLPTGRBET-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 364.41, ALogP 2.65, HBA 8, HBD 1, PSA 94.71, QED 0.56
Compound (SMILES): CCc1c2[n+](cc3c(OCc4cccc(Cl)c4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: MTJVFWCADPDYKX-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 491.01, ALogP 6.17, HBA 4, HBD 0, PSA 40.8, QED 0.29
Compound (SMILES): CCc1c2[n+](cc3c(OCc4ccc(Cl)nc4)c(OC)ccc13)CCc1cc(OC)c(OC)cc1-2.[I-]
InChIKey: HBDDZUBPMIEZNJ-UHFFFAOYSA-M
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced fluorescent ethidium accumulation
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 492, ALogP 5.57, HBA 5, HBD 0, PSA 53.69, QED 0.25
Compound (SMILES): CC(C)(C)n1nc(-c2ccc(NC(=O)C3CCCC3)cc2)c2c(N)ncnc21
InChIKey: JHFJTTIYEGPPOW-UHFFFAOYSA-N
Target: Calmodulin-domain protein kinase 1 (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q9BJF5
Assay: Biological Assay: Most known kinase inhibitors bind in the ATP-binding pocket of the active site19,20. These inhibitors exploit many of the same hydrophobic contacts as the purine ring of ATP and make at least one conserved hydrogen bond to the hinge region. Potent inhibitors also occupy at least one hydrophobic pocket adjacent to the ATP-binding site. These additional hydrophobic interactions increase both binding affinity and target selectivity of the inhibitor because there is substantial heterogeneity among different kinases in these regions. Examination of the TgCDPK1 sequence in the vicinity of the ATP-binding pocket (FIG. 2b ) shows that it contains a glycine residue at a position that has been termed the gatekeeper residue because it constrains access to the ATP-binding site21-23. The glycine at this position in TgCDPK1 (Gly128) is expected to create a much larger pocket off the ATP-binding site than is typically seen in protein kinases and comparison of the TgCDPK1 structure with other kinases shows that this is indeed the case. This difference in the active site architectures can be exploited for design of selective inhibitors against TgCDPK1.
Measurement: IC50 = 46.2 nM (pChEMBL 7.329999923706055)
Descriptors: MW 378.48, ALogP 3.96, HBA 6, HBD 2, PSA 98.72, QED 0.72
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)OC1CCCCC1
InChIKey: QWUCIPASPYORAC-VQHVLOKHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 262.3, ALogP 2.99, HBA 4, HBD 2, PSA 66.76, QED 0.5
Compound (SMILES): CS(=O)(=O)CCNCc1cc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)cs1
InChIKey: NXPQOKLTKBGJEH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 603.17, ALogP 6.67, HBA 9, HBD 2, PSA 93.21, QED 0.16
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccc[nH]5)cc34)cc2Cl)c1
InChIKey: OHVZOXZMVPDEDV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 450.93, ALogP 6.8, HBA 5, HBD 2, PSA 62.83, QED 0.3
Compound (SMILES): CN(C)Cc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)[nH]1
InChIKey: ZUDQNEUWKCAHQC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 508.02, ALogP 6.86, HBA 6, HBD 2, PSA 66.07, QED 0.24
Compound (SMILES): Cc1ccc(C(NC(=O)COc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: OQNQXFLPBUDTCY-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 432.91, ALogP 5.19, HBA 4, HBD 2, PSA 71.45, QED 0.44
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4c(Cl)csc4c32)N1
InChIKey: ZCIVBUMIZDDWIZ-DAXSKMNVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.78, ALogP 1.17, HBA 5, HBD 4, PSA 112.37, QED 0.54
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4c(Cl)c(Cl)sc4c32)N1
InChIKey: ZUYQREXPBSBKHP-UTCJRWHESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 370.22, ALogP 1.83, HBA 5, HBD 4, PSA 112.37, QED 0.53
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4cc(Br)sc4c32)N1
InChIKey: KETXERCLTHXRSA-YWEYNIOJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 380.23, ALogP 1.28, HBA 5, HBD 4, PSA 112.37, QED 0.52
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4c(Br)csc4c32)N1
InChIKey: SIDVKOFTVXLYIV-DAXSKMNVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 380.23, ALogP 1.28, HBA 5, HBD 4, PSA 112.37, QED 0.52
Compound (SMILES): N#Cc1csc2c3c([nH]c12)C(=O)NCC/C3=C1/NC(N)=NC1=O
InChIKey: DFOZXVZCZUBSOR-TWGQIWQCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 326.34, ALogP 0.39, HBA 6, HBD 4, PSA 136.16, QED 0.52
Compound (SMILES): Cc1ccc(C(NC(=O)COCc2ccccc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: XXEIIQNKCAMOGD-UHFFFAOYSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNA0
Assay: Inhibition of ADAMTS5 by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 446.93, ALogP 5.32, HBA 4, HBD 2, PSA 71.45, QED 0.4
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4c(-c5ccccc5)csc4c32)S1
InChIKey: WKKSGEJGZGUJFU-GDNBJRDFSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.48, ALogP 3.33, HBA 5, HBD 3, PSA 100.34, QED 0.55
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4c(sc5ccccc54)c32)S1
InChIKey: BMEOIRPXOKQKLD-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 368.44, ALogP 2.82, HBA 5, HBD 3, PSA 100.34, QED 0.53
Compound (SMILES): O=C(O)CNC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4c(Br)csc4c32)N1
InChIKey: GPYDGBZFVBIKDP-UITAMQMPSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 438.26, ALogP 1, HBA 6, HBD 5, PSA 135.68, QED 0.44
Compound (SMILES): O=C1N=C(NCCO)N/C1=C1/CCNC(=O)c2[nH]c3ccsc3c21
InChIKey: UAUDFVXPXLPWFH-YFHOEESVSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 345.38, ALogP 0.14, HBA 6, HBD 5, PSA 118.61, QED 0.5
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NNc4ccccc4)cc32)c(C)c1CCC(=O)O
InChIKey: GCZQBFMPHLFNIO-MOSHPQCFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3480 nM (pChEMBL 5.460000038146973)
Descriptors: MW 444.49, ALogP 3.9, HBA 4, HBD 5, PSA 123.32, QED 0.28
Compound (SMILES): CCCCCCCCCCCC(=O)c1c(O)cc(O)c(C(=O)CCCCCCCCCCC)c1O
InChIKey: AIKYCZDMJFKXLS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human sPLA2 group 2A
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.73, ALogP 9.01, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): Cc1cc(C)c(NC(=O)Nc2cc3ccccc3cc2C(=O)N[C@H](C(=O)O)C2CCCC2)c(C)c1
InChIKey: PTLMRHVAGWFRJQ-VWLOTQADSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibition of human liver glycogen phosphorylase A by fluorescence intensity endpoint assay in presence of glucose
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 473.57, ALogP 5.78, HBA 3, HBD 4, PSA 107.53, QED 0.36
Compound (SMILES): COc1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)cc1
InChIKey: FMLPBXPSIJPCHY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 471.52, ALogP 2.87, HBA 5, HBD 2, PSA 122.78, QED 0.43
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cccc3ccccc13)n2CCC(N)=O
InChIKey: RKZNPODFSYTGAP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 491.55, ALogP 4.02, HBA 4, HBD 2, PSA 113.55, QED 0.37
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc3ccccc3c1)n2CCC(N)=O
InChIKey: MGKBRQHUVOICMA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 491.55, ALogP 4.02, HBA 4, HBD 2, PSA 113.55, QED 0.37
Compound (SMILES): O=C(c1ccc(-c2ccccc2C(F)(F)F)nc1)N(Cc1ccccc1)CC1CCCO1
InChIKey: CVWDILINRDAORG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human oxytocin receptor expressed in CHO cells by FLIPR assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 440.47, ALogP 5.59, HBA 3, HBD 0, PSA 42.43, QED 0.5
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cocn1)n2CCC(N)=O
InChIKey: IJAHGFUMVAVXQM-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 432.44, ALogP 1.85, HBA 6, HBD 2, PSA 139.58, QED 0.48
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cnco1)n2CCC(N)=O
InChIKey: XMLWBUIPQKVCLK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 432.44, ALogP 1.85, HBA 6, HBD 2, PSA 139.58, QED 0.48
Compound (SMILES): CC(=O)c1cc(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1
InChIKey: AERZCUPHFMXXLC-FDYHWXHSSA-N
Target: Solute carrier family 28 member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAS3
Assay: Binding affinity to human recombinant CNT3 expressed in pig PK15NTD cells assessed as [3H]uridine uptake by beta-scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 284.26, ALogP -0.59, HBA 7, HBD 4, PSA 116.45, QED 0.55
Compound (SMILES): CC(C)C(=O)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: PUQHWQFKZDOVQP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 517.61, ALogP 3.76, HBA 6, HBD 2, PSA 130.62, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(C(=O)c3ccccc3)s1)n2CCC(N)=O
InChIKey: DUXYZTPLTJYCNJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 551.63, ALogP 4.16, HBA 6, HBD 2, PSA 130.62, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(Oc3ccccc3)s1)n2CCC(N)=O
InChIKey: FZABWTFNUIVAHO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 539.62, ALogP 4.72, HBA 6, HBD 2, PSA 122.78, QED 0.3
Compound (SMILES): COc1cc2ncn(-c3cc(OCc4ccoc4)c(C(N)=O)s3)c2cc1OC
InChIKey: MTTPHACIXDOJGQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 expressed in baculovirus-infected Trichoplusia-ni cells by scintillation proximity assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 399.43, ALogP 3.38, HBA 8, HBD 1, PSA 101.74, QED 0.51
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cccnc3)s1)n2CCC(N)=O
InChIKey: DQTBORZYKZITIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 524.61, ALogP 3.99, HBA 6, HBD 2, PSA 126.44, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccncc3)s1)n2CCC(N)=O
InChIKey: CFHJARLUPRYYAH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.61, ALogP 3.99, HBA 6, HBD 2, PSA 126.44, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ncco3)s1)n2CCC(N)=O
InChIKey: QJFLIPZTKYALQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 514.57, ALogP 3.58, HBA 7, HBD 2, PSA 139.58, QED 0.34
Compound (SMILES): COc1cc(-c2ccc3c(-c4nc5c(N6CCN(C)CC6)cccc5[nH]4)n[nH]c3c2)ccc1N
InChIKey: QKLPRGKIKLSPLY-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of human PKCzeta
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 453.55, ALogP 4.12, HBA 6, HBD 3, PSA 99.09, QED 0.35
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3nccs3)s1)n2CCC(N)=O
InChIKey: OZHGDLXRBXUSOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 530.64, ALogP 4.05, HBA 7, HBD 2, PSA 126.44, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3csc(N)n3)s1)n2CCC(N)=O
InChIKey: MMBNQDYIJPDYEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 545.65, ALogP 3.63, HBA 8, HBD 3, PSA 152.46, QED 0.29
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cn[nH]c3)s1)n2CCC(N)=O
InChIKey: PKFGOSVXYYLDNY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 513.58, ALogP 3.31, HBA 6, HBD 3, PSA 142.23, QED 0.31
Compound (SMILES): CCCOC(=O)c1nnn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: ZJHQAQCOXXBING-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]SR141716 from CB1 receptor in rat cerebellum homogenate
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 410.69, ALogP 5.46, HBA 5, HBD 0, PSA 57.01, QED 0.52
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(N3CCNCC3)s1)n2CCC(N)=O
InChIKey: CABJCPPEBOXLNC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 531.64, ALogP 2.33, HBA 7, HBD 3, PSA 128.82, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(N3CCOCC3)s1)n2CCC(N)=O
InChIKey: OGGVVKWMWABYPJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 532.63, ALogP 2.76, HBA 7, HBD 2, PSA 126.02, QED 0.38
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccnc(C#N)c3)s1)n2CCC(N)=O
InChIKey: ZHVDERXJUYELSZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 549.62, ALogP 3.86, HBA 7, HBD 2, PSA 150.23, QED 0.32
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cncc(C#N)c3)s1)n2CCC(N)=O
InChIKey: PKTNBTZGPAUVEF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 549.62, ALogP 3.86, HBA 7, HBD 2, PSA 150.23, QED 0.32
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(-c5ccco5)sc34)cc2Cl)c1
InChIKey: SSYMKGVXLKENJR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 451.91, ALogP 7.07, HBA 6, HBD 1, PSA 60.18, QED 0.3
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)o1
InChIKey: XYUIVHYWMAPVBZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 587.1, ALogP 6.2, HBA 9, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): CS(=O)(=O)CCNCc1cc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)co1
InChIKey: CREMXLIEDCOOOC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 587.1, ALogP 6.2, HBA 9, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(-c5cccs5)sc34)cc2Cl)c1
InChIKey: FMSVVUDMNOXYTG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 467.98, ALogP 7.53, HBA 6, HBD 1, PSA 47.04, QED 0.28
Compound (SMILES): COc1ccc(CCSc2cc3nc(-c4ccco4)nn3c(N)n2)cc1
InChIKey: ZXCVHJXQJJLILE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]SCH58261 from human adenosine A2A receptor expressed in HEK293 cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.43, ALogP 3.31, HBA 8, HBD 1, PSA 91.47, QED 0.41
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)[nH]1
InChIKey: ZOGNMJNQBLFBPT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 586.11, ALogP 5.94, HBA 8, HBD 3, PSA 109, QED 0.16
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccco5)cc34)cc2Cl)c1
InChIKey: ZXVPQQUYVOHTBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 451.91, ALogP 7.07, HBA 6, HBD 1, PSA 60.18, QED 0.3
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5ccc(CNCc6ccccc6)o5)cc34)cc2Cl)c1
InChIKey: KAJJGLKWPUKTKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 571.08, ALogP 8.36, HBA 7, HBD 2, PSA 72.21, QED 0.17
Compound (SMILES): CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)[nH]1
InChIKey: OORGVIGRGYYYEO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 508.02, ALogP 6.91, HBA 6, HBD 3, PSA 74.86, QED 0.2
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)[nH]1
InChIKey: YCHMPCBHRODLET-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 586.11, ALogP 5.94, HBA 8, HBD 3, PSA 109, QED 0.16
Compound (SMILES): NC(=O)c1csc2c3c([nH]c12)C(=O)NCC/C3=C1/NC(N)=NC1=O
InChIKey: JTECAAJLQONXCB-YWEYNIOJSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 344.36, ALogP -0.38, HBA 6, HBD 5, PSA 155.46, QED 0.45
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4c(-c5ccccc5)csc4c32)N1
InChIKey: QKEJNUAYJXMJHM-UVTDQMKNSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 377.43, ALogP 2.19, HBA 5, HBD 4, PSA 112.37, QED 0.49
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4c(sc5ccccc54)c32)N1
InChIKey: LTXOQFZLOQNMFR-WQLSENKSSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 351.39, ALogP 1.67, HBA 5, HBD 4, PSA 112.37, QED 0.46
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4ccsc4c32)S1
InChIKey: UHZLHZGZJMFMJM-UITAMQMPSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 318.38, ALogP 1.66, HBA 5, HBD 3, PSA 100.34, QED 0.64
Compound (SMILES): NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c4c(Br)csc4c32)S1
InChIKey: MUNASHRNFSWBGX-WTKPLQERSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 397.28, ALogP 2.42, HBA 5, HBD 3, PSA 100.34, QED 0.59
Compound (SMILES): O=C1N=C(NCCO)N/C1=C1/CCNC(=O)c2[nH]c3c(Br)csc3c21
InChIKey: GOEXYFKCXAPQHR-TWGQIWQCSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 424.28, ALogP 0.9, HBA 6, HBD 5, PSA 118.61, QED 0.46
Compound (SMILES): Cc1c(Nc2c(C#N)cnc3sc(-c4ccc(CN(C)C)cc4)cc23)ccc2[nH]ccc12
InChIKey: AGJAPEBQOOHERM-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of human full length PKCdelta
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 437.57, ALogP 6.43, HBA 5, HBD 2, PSA 67.74, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(C=O)s1)n2CCC(N)=O
InChIKey: KARRXYMCFAILBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 475.53, ALogP 2.74, HBA 6, HBD 2, PSA 130.62, QED 0.4
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(Br)cc1)n2CCC(N)=O
InChIKey: UGLKWJMRDXWSJB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 520.39, ALogP 3.63, HBA 4, HBD 2, PSA 113.55, QED 0.4
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccccc3)cc1)n2CCC(N)=O
InChIKey: OVAXMETXFSJZJR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 517.59, ALogP 4.53, HBA 4, HBD 2, PSA 113.55, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cccc(-c3ccccc3)c1)n2CCC(N)=O
InChIKey: UCVYWHCLSDDWHR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 517.59, ALogP 4.53, HBA 4, HBD 2, PSA 113.55, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccsc1)n2CCC(N)=O
InChIKey: NEWALRCVHVFLBK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 447.52, ALogP 2.92, HBA 5, HBD 2, PSA 113.55, QED 0.47
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cscn1)n2CCC(N)=O
InChIKey: OLLABBDDBLUFLY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 448.51, ALogP 2.32, HBA 6, HBD 2, PSA 126.44, QED 0.47
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1cncs1)n2CCC(N)=O
InChIKey: LIBMQZDDTQCBJD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 448.51, ALogP 2.32, HBA 6, HBD 2, PSA 126.44, QED 0.47
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ncco1)n2CCC(N)=O
InChIKey: HNWOEIDVVRODCP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 432.44, ALogP 1.85, HBA 6, HBD 2, PSA 139.58, QED 0.48
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(Cl)s1)n2CCC(N)=O
InChIKey: RWMHHWHCWTVGOV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 481.97, ALogP 3.58, HBA 5, HBD 2, PSA 113.55, QED 0.44
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(Br)s1)n2CCC(N)=O
InChIKey: UEAQQAPWVJTBSU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 526.42, ALogP 3.69, HBA 5, HBD 2, PSA 113.55, QED 0.4
Compound (SMILES): CC(=O)c1ccc(C(=O)/N=c2\[nH]c3cc(N(C)C(=O)c4ccccc4)ccc3n2CCC(N)=O)s1
InChIKey: UBOPXWHTIVENRV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 489.56, ALogP 3.13, HBA 6, HBD 2, PSA 130.62, QED 0.39
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(OCc3ccccc3)s1)n2CCC(N)=O
InChIKey: WPELVGOARBYVTB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 553.64, ALogP 4.5, HBA 6, HBD 2, PSA 122.78, QED 0.28
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccccc3)s1)n2CCC(N)=O
InChIKey: DWICUERZWRWRJK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 523.62, ALogP 4.59, HBA 5, HBD 2, PSA 113.55, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccccn3)s1)n2CCC(N)=O
InChIKey: JEGQJSKRWOBVEP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 524.61, ALogP 3.99, HBA 6, HBD 2, PSA 126.44, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cocn3)s1)n2CCC(N)=O
InChIKey: FKSIZOYGWLPYOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 514.57, ALogP 3.58, HBA 7, HBD 2, PSA 139.58, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cnco3)s1)n2CCC(N)=O
InChIKey: RSJYLNUFSUIOQE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 514.57, ALogP 3.58, HBA 7, HBD 2, PSA 139.58, QED 0.34
Compound (SMILES): Cc1ncc(-c2ccc(C(=O)/N=c3\[nH]c4cc(N(C)C(=O)c5ccccc5)ccc4n3CCC(N)=O)s2)o1
InChIKey: FUUMUCYFYLYLQL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 528.59, ALogP 3.89, HBA 7, HBD 2, PSA 139.58, QED 0.33
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3cnccn3)s1)n2CCC(N)=O
InChIKey: XVZYMHZUVJKMBG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 525.59, ALogP 3.38, HBA 7, HBD 2, PSA 139.33, QED 0.34
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(N3CCCC3)s1)n2CCC(N)=O
InChIKey: OWIJSXBEEDGYSD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 516.63, ALogP 3.52, HBA 6, HBD 2, PSA 116.79, QED 0.39
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(N3CCCCC3)s1)n2CCC(N)=O
InChIKey: KZNSDERJTMKOHV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 530.65, ALogP 3.91, HBA 6, HBD 2, PSA 116.79, QED 0.38
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccnc(F)c3)s1)n2CCC(N)=O
InChIKey: AFVDQRKAOQLYKF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 542.6, ALogP 4.13, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccc(C#N)nc3)s1)n2CCC(N)=O
InChIKey: CKYQXIVHGUEYDB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 549.62, ALogP 3.86, HBA 7, HBD 2, PSA 150.23, QED 0.32
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(-c3ccc(F)nc3)s1)n2CCC(N)=O
InChIKey: IWXOBLGVEGPHBJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK by DELFIA method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 542.6, ALogP 4.13, HBA 6, HBD 2, PSA 126.44, QED 0.3
Compound (SMILES): CN(C)Cc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)o1
InChIKey: RRBYOZUVIOQSSM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 509.01, ALogP 7.13, HBA 7, HBD 1, PSA 63.42, QED 0.24
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4s3)o2)CC1
InChIKey: MFBTVPWNHQVGPL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 564.09, ALogP 6.81, HBA 8, HBD 1, PSA 66.66, QED 0.22
Compound (SMILES): OCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)o1
InChIKey: GYCAMAWPCOYTTF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 481.94, ALogP 6.56, HBA 7, HBD 2, PSA 80.41, QED 0.27
Compound (SMILES): N#CCNCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)o1
InChIKey: NXSMOWZBERTEAU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 519.99, ALogP 6.68, HBA 8, HBD 2, PSA 96, QED 0.17
Compound (SMILES): CS(=O)(=O)CCNCc1cc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)cs1
InChIKey: RAKHTNLGXMUAQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 603.17, ALogP 6.67, HBA 9, HBD 2, PSA 93.21, QED 0.16
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4cc(-c5ccc[nH]5)sc34)cc2Cl)c1
InChIKey: WVBOSBMDZYIKPK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 450.93, ALogP 6.8, HBA 5, HBD 2, PSA 62.83, QED 0.3
Compound (SMILES): CN(C)Cc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)[nH]1
InChIKey: ATEQNOXHLBHSBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 508.02, ALogP 6.86, HBA 6, HBD 2, PSA 66.07, QED 0.24
Compound (SMILES): CCNCc1ccc(-c2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)[nH]1
InChIKey: ZKRKJAPDCNQMCJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 508.02, ALogP 6.91, HBA 6, HBD 3, PSA 74.86, QED 0.2
Compound (SMILES): CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3s2)o1
InChIKey: VXPOFHMNNNIQLJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 587.1, ALogP 6.2, HBA 9, HBD 2, PSA 106.35, QED 0.18
Compound (SMILES): Fc1cccc(COc2ccc(Nc3ncnc4sc(-c5cccs5)cc34)cc2Cl)c1
InChIKey: PBIJKZCHYCDPPC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.98, ALogP 7.53, HBA 6, HBD 1, PSA 47.04, QED 0.28