lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccccc1
InChIKey: KCLGHAMKAKRLDS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 544.41, ALogP 5.5, HBA 4, HBD 2, PSA 102.83, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: TUNYNMJFFGEYIX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 578.85, ALogP 6.15, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PXQFOMCFQUXMBP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Inhibition of histamine H2 receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 534.4, ALogP 6.04, HBA 4, HBD 2, PSA 102.83, QED 0.31
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(F)cc1
InChIKey: XEYPUMDHGXHSIM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 517.94, ALogP 5.53, HBA 4, HBD 2, PSA 102.83, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccccc1
InChIKey: WVSSRUDJYABJLP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 499.95, ALogP 5.39, HBA 4, HBD 2, PSA 102.83, QED 0.37
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(F)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: IHNSNZJIQWYGDN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 517.94, ALogP 5.53, HBA 4, HBD 2, PSA 102.83, QED 0.35
Compound (SMILES): Cc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(=O)[nH]c3ccccc23)cc1
InChIKey: GELUCZZKUJDMCD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 513.98, ALogP 5.7, HBA 4, HBD 2, PSA 102.83, QED 0.34
Compound (SMILES): COc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(=O)[nH]c3ccccc23)cc1
InChIKey: QNLIRFLPSBBJCO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 529.98, ALogP 5.4, HBA 5, HBD 2, PSA 112.06, QED 0.33
Compound (SMILES): N#Cc1ccc(-c2c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Cl)cc4)C3)c(=O)[nH]c3ccccc23)cc1
InChIKey: NVWFIRBAVZQFJX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 524.96, ALogP 5.26, HBA 5, HBD 2, PSA 126.62, QED 0.36
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(C(F)(F)F)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: NTMPGUAYNNAYJT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 567.95, ALogP 6.41, HBA 4, HBD 2, PSA 102.83, QED 0.28
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cccc(F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PVSYJLKAUCTDNY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Negative allosteric modulation of recombinant rat GluN2C receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 517.94, ALogP 5.53, HBA 4, HBD 2, PSA 102.83, QED 0.35
Compound (SMILES): CC(CNC(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ONJOAXGRGNHUGJ-HHPDBAQJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation activity at glucocorticoid receptor ligand binding domain (unknown origin) expressed in human Hela cells co-expressing GAL4 DNA binding domain assessed as NP-1-stimulated GRE activation by luciferase reporter gene assay
Measurement: EC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 469.48, ALogP 6, HBA 3, HBD 1, PSA 46.92, QED 0.34
Compound (SMILES): CC(C)(CNC(=O)NCC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: SVUARSPDJVTMAQ-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 498.52, ALogP 6.18, HBA 3, HBD 2, PSA 58.95, QED 0.3
Compound (SMILES): CC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NCC(F)(F)F
InChIKey: GIGNGRYYNUYZAE-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 478.53, ALogP 6.18, HBA 3, HBD 2, PSA 58.95, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: SNVFHXONMCDHFX-SANMLTNESA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.61, ALogP 6.42, HBA 3, HBD 2, PSA 58.95, QED 0.34
Compound (SMILES): CC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)NC(C)(C)C
InChIKey: USDRMZNMCWLDGV-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 452.62, ALogP 6.42, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): CC(C)(CNS(C)(=O)=O)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: IRCRODKZEYCYNF-DEOSSOPVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 451.57, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.44
Compound (SMILES): CCS(=O)(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: SCLCCJKVHBVHAT-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 465.59, ALogP 5.26, HBA 4, HBD 1, PSA 63.99, QED 0.39
Compound (SMILES): CCCS(=O)(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: BNCWWKYKWMRIDX-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 479.62, ALogP 5.65, HBA 4, HBD 1, PSA 63.99, QED 0.34
Compound (SMILES): CC(C)(CNS(=O)(=O)C1CC1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: TYDDSABKYBFQNP-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 477.61, ALogP 5.4, HBA 4, HBD 1, PSA 63.99, QED 0.37
Compound (SMILES): CC(C)(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: AWBMTFDCCHSMQU-DEOSSOPVSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence assay
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 519.56, ALogP 5.8, HBA 4, HBD 1, PSA 63.99, QED 0.3
Compound (SMILES): CC(CNS(=O)(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: IEXDCWRFIVVYQY-UCSBTNPJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 505.54, ALogP 5.41, HBA 4, HBD 1, PSA 63.99, QED 0.33
Compound (SMILES): CC(CNS(C)(=O)=O)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: JWWHDSCWSHFYDM-UCSBTNPJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 437.54, ALogP 4.48, HBA 4, HBD 1, PSA 63.99, QED 0.46
Compound (SMILES): CCS(=O)(=O)NCC(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: JGVQGSRFINOHGY-LYIYLXCWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 451.57, ALogP 4.87, HBA 4, HBD 1, PSA 63.99, QED 0.42
Compound (SMILES): CC(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: RTWXMWUXMPERDK-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 415.51, ALogP 5.46, HBA 3, HBD 1, PSA 46.92, QED 0.45
Compound (SMILES): CC(C)(CNC(=O)C(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: MWACARKHGVSGED-QHCPKHFHSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 469.48, ALogP 6, HBA 3, HBD 1, PSA 46.92, QED 0.35
Compound (SMILES): CC(C)(CNC(=O)CC(F)(F)F)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: ZIKKLQCMCXRRTF-VWLOTQADSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity to progesterone receptor (unknown origin) by fluorescence assay
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.51, ALogP 6.39, HBA 3, HBD 1, PSA 46.92, QED 0.31
Compound (SMILES): CC(C)(C)C(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: PWNMMGUDIRLNBH-SANMLTNESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 457.59, ALogP 6.49, HBA 3, HBD 1, PSA 46.92, QED 0.36
Compound (SMILES): CC(C)(C)CC(=O)NCC(C)(C)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: DUGRLEBTQXZQTQ-NDEPHWFRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 471.62, ALogP 6.88, HBA 3, HBD 1, PSA 46.92, QED 0.32
Compound (SMILES): CC(C)(CNC(=O)Cc1ccccc1)[C@@H](c1ccccc1)c1ccc2c(cnn2-c2ccc(F)cc2)c1
InChIKey: IKUATMHYCWRCHC-HKBQPEDESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-stimulated AP1 response element by luciferase reporter gene assay
Measurement: EC50 = 2520 nM (pChEMBL 5.599999904632568)
Descriptors: MW 491.61, ALogP 6.68, HBA 3, HBD 1, PSA 46.92, QED 0.26
Compound (SMILES): CC(C)C[C@@H](c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(C)(C)CNC(=O)CC(F)(F)F
InChIKey: AQINTCRDTNJHQD-NRFANRHFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptor in human A549 cells assessed as inhibition of IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 463.52, ALogP 6.39, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)cc3)ncn2c1
InChIKey: ZBGCAQUDICMIKZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of GR-LBD expressed in human HeLa cells co-expressing GAL4-DBD by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.57, ALogP 6.39, HBA 5, HBD 1, PSA 59.29, QED 0.31
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)cc3)ncn2c1
InChIKey: IXAXEADAFHYHSQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 471.56, ALogP 5.79, HBA 6, HBD 1, PSA 72.18, QED 0.34
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccn2c(-c3ccccc3)ncc2c1
InChIKey: SIKSRCPHXDTHHB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of GR-LBD expressed in human HeLa cells co-expressing GAL4-DBD by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.58, ALogP 6.25, HBA 5, HBD 1, PSA 59.29, QED 0.33
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccn2c(-c3ccccc3)ncc2c1
InChIKey: KGKFAHFHFYCFAE-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of GR-LBD expressed in human HeLa cells co-expressing GAL4-DBD by luciferase reporter gene assay
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.57, ALogP 5.65, HBA 6, HBD 1, PSA 72.18, QED 0.36
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(-c3cccc(C#N)c3)ncn2c1
InChIKey: PURZKEBMOSRQBC-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 477.59, ALogP 6.13, HBA 6, HBD 1, PSA 83.08, QED 0.32
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(-c3cccc(C#N)c3)ncn2c1
InChIKey: AHBILQJMYIFOKN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 478.58, ALogP 5.52, HBA 7, HBD 1, PSA 95.97, QED 0.35
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(-c3ccc(C#N)cc3)ncn2c1
InChIKey: MEIHUCGFGMXGHM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 477.59, ALogP 6.13, HBA 6, HBD 1, PSA 83.08, QED 0.32
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(-c3ccc(C#N)cc3)ncn2c1
InChIKey: AQWOBUNPESIEIX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 478.58, ALogP 5.52, HBA 7, HBD 1, PSA 95.97, QED 0.35
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(-c3cccc(CO)c3)ncn2c1
InChIKey: WLKMHVZIDHRVCH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transactivation of GR-LBD expressed in human HeLa cells co-expressing GAL4-DBD by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 483.6, ALogP 5.14, HBA 7, HBD 2, PSA 92.41, QED 0.33
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)cc3F)ncn2c1
InChIKey: GTYXHAGJASYCHD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 488.56, ALogP 6.53, HBA 5, HBD 1, PSA 59.29, QED 0.3
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)cc3F)ncn2c1
InChIKey: ATBNSMDRGWOUCT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 489.55, ALogP 5.93, HBA 6, HBD 1, PSA 72.18, QED 0.32
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)c(Cl)c3)ncn2c1
InChIKey: VCELWHFCXPYFQZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 505.02, ALogP 7.05, HBA 5, HBD 1, PSA 59.29, QED 0.27
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1ccc2c(-c3ccc(F)c(Cl)c3)ncn2c1
InChIKey: MLFLJTCNQJZMTR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 506.01, ALogP 6.44, HBA 6, HBD 1, PSA 72.18, QED 0.29
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2cnccc2c1
InChIKey: CEXLJLTYBQBESA-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 387.51, ALogP 5.49, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2ncccc2c1
InChIKey: LAWHQDMTEFHNRT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 387.51, ALogP 5.49, HBA 4, HBD 1, PSA 54.88, QED 0.49
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2[nH]ccc2c1
InChIKey: UUSCTTLEOKMUJK-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 375.5, ALogP 5.42, HBA 3, HBD 2, PSA 57.78, QED 0.49
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2nncn2c1
InChIKey: TYSMLUZJDMRTJW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.47, ALogP 3.98, HBA 6, HBD 1, PSA 72.18, QED 0.57
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2cncn2c1
InChIKey: HRCJUWZXKKZWJQ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.49, ALogP 4.59, HBA 5, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccn2cncc2c1
InChIKey: XHDKJGIOKHXSGM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 376.49, ALogP 4.59, HBA 5, HBD 1, PSA 59.29, QED 0.55
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1cc(-c2ccc(F)cc2)c2ncccc2c1
InChIKey: RSRARXFRBVGHDW-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 285 nM (pChEMBL 6.539999961853027)
Descriptors: MW 481.6, ALogP 7.29, HBA 4, HBD 1, PSA 54.88, QED 0.28
Compound (SMILES): CC(C)(C(=O)Nc1nncs1)C(c1ccccc1)c1cc(-c2ccc(F)cc2)c2ncccc2c1
InChIKey: WQGVCBNPWJYJGB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 482.58, ALogP 6.69, HBA 5, HBD 1, PSA 67.77, QED 0.29
Compound (SMILES): CC(C)(C(=O)Nc1nccs1)C(c1ccccc1)c1ccc2c(ccn2-c2ccc(F)cc2)c1
InChIKey: WWHHGNVVYQIVIM-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to glucocorticoid receptor-LBD (unknown origin) by fluorescence polarization assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.59, ALogP 7.02, HBA 4, HBD 1, PSA 46.92, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Br)c(Br)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: GXGPLRZPNMHQTD-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 455.13, ALogP 4.77, HBA 5, HBD 2, PSA 79.8, QED 0.6
Compound (SMILES): N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Br
InChIKey: KGCHNQOSIQKNPR-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 401.25, ALogP 3.88, HBA 6, HBD 2, PSA 103.59, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)c(C(F)(F)F)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: WMCOYUSJXXCHFH-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 383.33, ALogP 4.4, HBA 5, HBD 2, PSA 79.8, QED 0.66
Compound (SMILES): N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1F
InChIKey: OOCHZXDFBWHESO-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 340.34, ALogP 3.25, HBA 6, HBD 2, PSA 103.59, QED 0.76
Compound (SMILES): N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1-c1cn[nH]c1
InChIKey: PNYZVACPJDKKEE-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 388.42, ALogP 3.51, HBA 7, HBD 3, PSA 132.27, QED 0.49
Compound (SMILES): N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Cl
InChIKey: VNTLJDTUZPBYMW-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of WRN (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.8, ALogP 3.77, HBA 6, HBD 2, PSA 103.59, QED 0.74
Compound (SMILES): Nc1cccc(Br)n1
InChIKey: BKLJUYPLUWUEOQ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (DE3) by surface plasmon resonance spectroscopic analysis
Measurement: Kd = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 173.01, ALogP 1.43, HBA 2, HBD 1, PSA 38.91, QED 0.6
Compound (SMILES): Nc1nnc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: SFKXKVUEXCFQLZ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at Pseudomonas aeruginosa PA14 PqsR expressed in Eschericia coli DH5-alpha assessed as inhibition of PQS-induced protein activation by beta-galactosidase reporter gene assay
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 229.16, ALogP 2.34, HBA 4, HBD 1, PSA 64.94, QED 0.81
Compound (SMILES): Cc1cccc(-c2nnc(N)o2)c1
InChIKey: IYHZYSITDCSNBQ-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Binding affinity to Pseudomonas aeruginosa PA14 biotinylated His6SUMO-tagged PqsR expressed in Eschericia coli BL21 (lamda DE3) by isothermal titration calorimetry
Measurement: Kd = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 175.19, ALogP 1.63, HBA 4, HBD 1, PSA 64.94, QED 0.71
Compound (SMILES): FC(F)(F)c1cccc(-c2nnco2)c1
InChIKey: UJFQECRHXRCGAI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 555 nM (pChEMBL 6.260000228881836)
Descriptors: MW 214.15, ALogP 2.76, HBA 3, HBD 0, PSA 38.92, QED 0.73
Compound (SMILES): O=c1[nH]nc(-c2cccc(C(F)(F)F)c2)o1
InChIKey: HPLMGJHHMFZDTL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Biochemical Notum Enzymatic Activity Assay: An Echo liquid handler was used to acoustically dispense 500 nL of compounds into dry Greiner 384-well plates (catalog #781076), followed by 25 μL of 2 μM trisodium 8-octanoyloxypyrene-1,3,6-trisulfonate (OPTS, Sigma #74875) solution in 50 mM Tris, 5 mM CaCl2), 0.5 mM MgCl2, pH 7.4 assay buffer, and 25 μL of 2.38 nM notum carboxyesterase enzyme solution in the same buffer to every well in the assay plate. After 1 hour incubation at room temperature, fluorescence was measured on a PheraSTAR FSX microplate reader with an excitation wavelength of 485 nm and emission wavelength of 520 nm.
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 230.14, ALogP 2.05, HBA 3, HBD 1, PSA 58.89, QED 0.82
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)s3)c2c(=O)[nH]1
InChIKey: NGUQGNWNDPTPDO-VIFPVBQESA-N
Target: Folate receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P15328
Assay: Binding affinity to human FRalpha expressed in Chinese hamster RT16 cells assessed as cell growth inhibition after 96 hrs by CellTiter-Blue assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.42, ALogP 0.53, HBA 7, HBD 6, PSA 191.26, QED 0.3
Compound (SMILES): Nc1nc2[nH]cc(Cc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c2c(=O)[nH]1
InChIKey: VDHBMZRBPMTLGE-LBPRGKRZSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium parvum
UniProt: Q27552
Assay: Inhibition of DHFR activity of Cryptosporidium hominis bifunctional dihydrofolate reductase-thymidylate synthase assessed as reduction in NADPH oxidation to NAD
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 413.39, ALogP 0.47, HBA 6, HBD 6, PSA 191.26, QED 0.31
Compound (SMILES): C=CC(=O)Nc1ccccn1
InChIKey: ZUKUBTGXSHTDHA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of N-terminal His6-tagged human EGFR L858R/T790M/C797S mutant expressed in Sf9 cells assessed as decrease in substrate phosphorylation using Ulight-JAK1 peptide as substrate incubated for 1.5 hrs in presence of ATP by TR-FRET based LANCE Ultra kinase assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 148.16, ALogP 1.21, HBA 2, HBD 1, PSA 41.99, QED 0.64
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: SOSWXMRNLZWISK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 519.01, ALogP 4.07, HBA 9, HBD 2, PSA 99.92, QED 0.35
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cnn4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: DHWXPNDSNSKKOJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 484.56, ALogP 3.42, HBA 9, HBD 2, PSA 99.92, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: QXHOCHWKUSXBGX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 518.02, ALogP 4.91, HBA 7, HBD 3, PSA 98.41, QED 0.3
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c(OC)cc1N1CCN(C)CC1
InChIKey: ARSLABFLEJRETK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 483.58, ALogP 4.25, HBA 7, HBD 3, PSA 98.41, QED 0.34
Compound (SMILES): COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: VFZGFLQJVHZUBY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 476.97, ALogP 4.7, HBA 6, HBD 2, PSA 86.38, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIKey: YQNWGXWTMAOGAE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 389.85, ALogP 5.15, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)c1
InChIKey: WIISKNAPHJLZGS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.87, ALogP 5.16, HBA 5, HBD 3, PSA 91.93, QED 0.38
Compound (SMILES): C=CC(=O)Nc1ccc(Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)cc1
InChIKey: HIDQBJIUUMDHMC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 389.85, ALogP 5.15, HBA 4, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): C=CC(=O)N1CCc2cc(OC)c(Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)cc21
InChIKey: FHGXREVAXMGQHY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 445.91, ALogP 5.11, HBA 5, HBD 2, PSA 83.14, QED 0.42
Compound (SMILES): COc1ccc(NC(=O)CC#N)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: ONZWYLROLFHDPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.87, ALogP 4.88, HBA 6, HBD 3, PSA 115.72, QED 0.4
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c1
InChIKey: ZHNZZAFDNOFVRY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.86, ALogP 4.32, HBA 7, HBD 2, PSA 93.44, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIKey: FKMJNNGHKGZJFL-RMKNXTFCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 476.97, ALogP 5.09, HBA 6, HBD 3, PSA 95.17, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(Cl)c(-c2cnn3ccccc23)n1
InChIKey: IZHDXWHHMHQBQI-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR phosphorylation in human LoVo cells after 2 hrs by fluorescence assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 477.96, ALogP 4.25, HBA 8, HBD 2, PSA 96.68, QED 0.37
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1nccc(-c2cnn3ccccc23)n1
InChIKey: LCDZZELKQHAKCK-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 443.51, ALogP 3.6, HBA 8, HBD 2, PSA 96.68, QED 0.4
Compound (SMILES): COc1ccc(NC(=O)/C=C/CN(C)C)cc1Nc1ncc(F)c(-c2cnn3ccccc23)n1
InChIKey: FKHFNUOLPRKNAT-SOFGYWHQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human PC9 cells after 2 hrs by fluorescence assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 461.5, ALogP 3.74, HBA 8, HBD 2, PSA 96.68, QED 0.39
Compound (SMILES): CC(C)[C@]1(C(=O)NCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC[C@@H](NC2CCc3cc(Br)ccc32)C1
InChIKey: AENKINKFHQNOIC-KYPFDINASA-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 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 591.43, ALogP 7.57, HBA 2, HBD 2, PSA 41.13, QED 0.34
Compound (SMILES): CCO[C@H]1CN(C2CCC(O)(c3ccc4c(c3)OCO4)CC2)C[C@@H]1NC(=O)CNC(=O)c1cccc(C(F)(F)F)c1
InChIKey: MZEOSVPWMSEFPW-XYCDVDSTSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]INCB3344 from human CCR2 receptor expressed in human U2OS cell membranes
Measurement: Kd = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 577.6, ALogP 3.2, HBA 7, HBD 3, PSA 109.36, QED 0.44
Compound (SMILES): O=C(c1c(F)c(F)c(C(=O)N2CCC(N3CCCC3)CC2)c(F)c1F)N1CCC(N2CCCC2)CC1
InChIKey: FXJZBQCICDTLDO-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 510.58, ALogP 3.64, HBA 4, HBD 0, PSA 47.1, QED 0.46
Compound (SMILES): Cc1cc(C(=O)N2CCC(N3CCCC3)CC2)c(C)cc1C(=O)N1CCC(N2CCCC2)CC1
InChIKey: GYLLVMCMBGNTPI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 466.67, ALogP 3.7, HBA 4, HBD 0, PSA 47.1, QED 0.68
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c2ccccc12)N1CCC(N2CCCC2)CC1
InChIKey: DHHJYZJPDYGXTE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 488.68, ALogP 4.24, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc2cc(C(=O)N3CCC(N4CCCC4)CC3)ccc2c1)N1CCC(N2CCCC2)CC1
InChIKey: PNOFHNWKTSYJQI-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 488.68, ALogP 4.24, HBA 4, HBD 0, PSA 47.1, QED 0.65
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)o1)N1CCC(N2CCCC2)CC1
InChIKey: CWHSXVLZCSVPNR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 428.58, ALogP 2.68, HBA 5, HBD 0, PSA 60.24, QED 0.74
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)s1)N1CCC(N2CCCC2)CC1
InChIKey: DXYZHMYQVXITLW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 444.65, ALogP 3.15, HBA 5, HBD 0, PSA 47.1, QED 0.72
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Nc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: PQOOIERVZAXHBP-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 529.73, ALogP 4.83, HBA 5, HBD 1, PSA 59.13, QED 0.58
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(NCc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: OVRNYUBVMFXXBA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 543.76, ALogP 4.7, HBA 5, HBD 1, PSA 59.13, QED 0.55
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Cc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: IQFNTVZARNOVIR-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 528.74, ALogP 4.68, HBA 4, HBD 0, PSA 47.1, QED 0.55
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(Oc2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: ZLXWPCBVLILWIW-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 530.71, ALogP 4.88, HBA 5, HBD 0, PSA 56.33, QED 0.53
Compound (SMILES): O=C(c1ccc(C(=O)N2CCC(N3CCCC3)CC2)c(-c2ccccc2)c1)N1CCC(N2CCCC2)CC1
InChIKey: MDMZPCZMVQJPHJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 514.71, ALogP 4.75, HBA 4, HBD 0, PSA 47.1, QED 0.58
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(N2CCCC2)CC1
InChIKey: OWGLFIKZKQOYHZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 337.26, ALogP 3.15, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3cccc(Br)c3)cc2C1
InChIKey: VWTIJRFQYZAZLL-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 345.24, ALogP 4.04, HBA 2, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): O=C(c1cccc(Br)c1)N1CC2CCC(C1)C2N1CCCC1
InChIKey: YMTXFWXRZYKGBA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96JM7
Assay: Inhibition of L3MBTL3 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 363.3, ALogP 3.4, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): O=C(c1cccc(Br)c1)N1CCC(C2CCCN2)CC1
InChIKey: RPINHMYGNWFDJA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Antagonist activity at N-terminal His6-tagged L3MBTL1 (unknown origin) expressed in Escherichia coli BL21 Codon Plus RIL cells assessed as inhibition of L3MBTL1/biotinylated H4K20Me1 peptide interaction after 30 mins by AlphaScreen assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 337.26, ALogP 3.05, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(N5CCCC5)CC4)cc3)cc2C1
InChIKey: WLYODYRGAADTOM-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 446.6, ALogP 3.97, HBA 4, HBD 1, PSA 55.89, QED 0.76
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CC5CCC(C4)C5N4CCCC4)cc3)cc2C1
InChIKey: ZBQHGPSGVFGJFB-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 472.63, ALogP 4.22, HBA 4, HBD 1, PSA 55.89, QED 0.71
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3)cc2C1
InChIKey: OBWFOTDCVMCZMZ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.6, ALogP 3.88, HBA 4, HBD 2, PSA 64.68, QED 0.73
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)cc3Nc3ccccc3)cc2C1
InChIKey: BKWGSIZDACKFHE-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 537.71, ALogP 5.62, HBA 5, HBD 3, PSA 76.71, QED 0.36
Compound (SMILES): CCN1Cc2ccc(NC(=O)c3ccc(C(=O)N4CCC(C5CCCN5)CC4)c(Nc4ccccc4)c3)cc2C1
InChIKey: DRWIINODRIXUJU-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: Inhibition of L3MBTL1 (unknown origin) after 30 mins by AlphaScreen assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 537.71, ALogP 5.62, HBA 5, HBD 3, PSA 76.71, QED 0.36