lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cccc(C(F)(F)F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: KKVYNTBAANIGJU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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(-c3ccc(Cl)c(F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: NQUYDUPBPNGCMU-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 552.39, ALogP 6.18, HBA 4, HBD 2, PSA 102.83, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(F)c(Cl)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: UVQOTZGAWDPWLJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 552.39, ALogP 6.18, HBA 4, HBD 2, PSA 102.83, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)c(Cl)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: ZNHDWKVKKNMZAJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 568.84, ALogP 6.7, HBA 4, HBD 2, PSA 102.83, QED 0.27
Compound (SMILES): C#CCNCCCOc1cccc(C(=O)NC(C)C)c1
InChIKey: NTZLQZHIFMQEDN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using kynuramine as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 274.36, ALogP 1.82, HBA 3, HBD 2, PSA 50.36, QED 0.56
Compound (SMILES): C#CCNCCCOc1cccc(C(=O)NCc2ccccc2)c1
InChIKey: DASUEORFPNZDAD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using kynuramine as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 322.41, ALogP 2.61, HBA 3, HBD 2, PSA 50.36, QED 0.55
Compound (SMILES): C#CCNCCCOc1cccc(NC(=O)c2ccccc2)c1
InChIKey: XUQKHSYYPABMEL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using kynuramine as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.38, ALogP 2.93, HBA 3, HBD 2, PSA 50.36, QED 0.58
Compound (SMILES): C#CCN(C)CCCOc1cccc(NC(=O)c2ccccc2)c1
InChIKey: KVJZOCDOWYOLCZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAOB (unknown origin) using kynuramine as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 322.41, ALogP 3.27, HBA 3, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): C#CCNCC(O)COc1ccc(-c2ccccc2)cc1
InChIKey: OJTAUEDXRDZJQP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) expressed in Sf9 cells using H3K4(me2) as substrate preincubated for 30 mins prior to substrate addition measured after 90 mins by formaldehyde dehydrogenase assay
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 281.36, ALogP 2.32, HBA 3, HBD 2, PSA 41.49, QED 0.6
Compound (SMILES): C#CCN(C)CC(O)COc1ccc2ccccc2c1
InChIKey: QHFWHRMXZYFRNE-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) expressed in Sf9 cells using H3K4(me2) as substrate preincubated for 30 mins prior to substrate addition measured after 90 mins by horseradish peroxidase assay
Measurement: IC50 = 51700 nM (pChEMBL 4.289999961853027)
Descriptors: MW 269.34, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): C#CCNCC(O)COc1ccc2ccccc2c1
InChIKey: WGDUXWMKODNMRH-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) expressed in Sf9 cells using H3K4(me2) as substrate preincubated for 30 mins prior to substrate addition measured after 90 mins by horseradish peroxidase assay
Measurement: IC50 = 92200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 255.32, ALogP 1.8, HBA 3, HBD 2, PSA 41.49, QED 0.61
Compound (SMILES): C#CCN(C)CC(O)COc1ccc2cc(Br)ccc2c1
InChIKey: XXXUGMIEXMVXDP-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) expressed in Sf9 cells using H3K4(me2) as substrate preincubated for 30 mins prior to substrate addition measured after 90 mins by horseradish peroxidase assay
Measurement: IC50 = 22200 nM (pChEMBL 4.650000095367432)
Descriptors: MW 348.24, ALogP 2.91, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(F)c(F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: YFVINFKRLLLEJX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 535.93, ALogP 5.67, HBA 4, HBD 2, PSA 102.83, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cc(F)cc(F)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PPQVEABICSAGNP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 535.93, ALogP 5.67, HBA 4, HBD 2, PSA 102.83, QED 0.33
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3cc(Cl)cc(Cl)c3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: GUTCFCHIXFDARD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 568.84, ALogP 6.7, HBA 4, HBD 2, PSA 102.83, QED 0.27
Compound (SMILES): O=C(O)/C=C/C(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: YZCGJYOVAJDRRN-OUKQBFOZSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 576.83, ALogP 5.93, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)/C=C\C(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: YZCGJYOVAJDRRN-SEYXRHQNSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 576.83, ALogP 5.93, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: TUDQVMNYCDUOED-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 592.88, ALogP 6.54, HBA 4, HBD 2, PSA 102.83, QED 0.25
Compound (SMILES): O=C(O)/C=C/C(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: ZQRQLCVEOGQBJA-BUHFOSPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu-type opioid receptor (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 576.83, ALogP 5.93, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): O=C(O)/C=C\C(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: ZQRQLCVEOGQBJA-YPKPFQOOSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 576.83, ALogP 5.93, HBA 4, HBD 2, PSA 102.83, QED 0.29
Compound (SMILES): COC(=O)/C=C/C(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: NJLVSCUZHDWYHC-CCEZHUSRSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 590.86, ALogP 6.02, HBA 5, HBD 1, PSA 91.83, QED 0.23
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: KMJLKDVCOPFOAS-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 592.88, ALogP 6.54, HBA 4, HBD 2, PSA 102.83, QED 0.25
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: PPMYIELVJFYZKP-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 558.98, ALogP 5.69, HBA 6, HBD 2, PSA 145.97, QED 0.21
Compound (SMILES): O=C(O)CCCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: FIZNNLVOEMTONA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 548.43, ALogP 6.43, HBA 4, HBD 2, PSA 102.83, QED 0.28
Compound (SMILES): NC(=O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PWJXGUPGRGXAMY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 533.42, ALogP 5.45, HBA 4, HBD 2, PSA 108.62, QED 0.34
Compound (SMILES): O=C(O)CCCN1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: OZPRBKHEJARIRN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 520.42, ALogP 6.52, HBA 4, HBD 2, PSA 85.76, QED 0.29
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Cl)cc3)c3ccccc3[nH]c2=O)C[C@H]1c1ccc(Cl)cc1
InChIKey: PXQFOMCFQUXMBP-QHCPKHFHSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
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)C[C@@H]1c1ccc(Cl)cc1
InChIKey: PXQFOMCFQUXMBP-HSZRJFAPSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
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(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(F)cc1
InChIKey: WLUZUGLVCOSTIO-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
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(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: MDRXWWXBOZYQCX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
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(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: XMGDSIFIWYIZOF-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
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(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc([N+](=O)[O-])cc1
InChIKey: KKQNHQAOBYZHFT-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 544.95, ALogP 5.3, HBA 6, HBD 2, PSA 145.97, QED 0.24
Compound (SMILES): COC(=O)c1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CCC(=O)O)cc1
InChIKey: WIWFEQWFWKMJQZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 557.99, ALogP 5.18, HBA 6, HBD 2, PSA 129.13, QED 0.3
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc(C(F)(F)F)cc1
InChIKey: JMLZANPUPVANFX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 567.95, ALogP 6.41, HBA 4, HBD 2, PSA 102.83, QED 0.28
Compound (SMILES): CN(C)c1ccc(C2CC(c3c(-c4ccccc4)c4cc(Cl)ccc4[nH]c3=O)=NN2C(=O)CCC(=O)O)cc1
InChIKey: OLORPKYJFYZVRR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 543.02, ALogP 5.46, HBA 5, HBD 2, PSA 106.07, QED 0.32
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)CC1c1ccc2c(c1)OCO2
InChIKey: VZNUOYMSWJHJRI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 543.96, ALogP 5.12, HBA 6, HBD 2, PSA 121.29, QED 0.35
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Br)cc1
InChIKey: SOPHVPQRNMCHGC-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 623.3, ALogP 6.26, HBA 4, HBD 2, PSA 102.83, QED 0.26
Compound (SMILES): O=C(O)CCC(=O)N1N=C(c2c(-c3ccc(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(Cl)cc1
InChIKey: PCWORGSTILHPDB-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
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(Br)cc3)c3ccccc3[nH]c2=O)CC1c1ccc(F)cc1
InChIKey: GYEBBZMDOQJNMV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 562.4, ALogP 5.64, HBA 4, HBD 2, PSA 102.83, QED 0.32
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 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
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 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibition of kappa-type opioid 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 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
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 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
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 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
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 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
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 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
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 2D (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62645
Assay: Negative allosteric modulation of recombinant rat GluN2D receptor expressed in Xenopus laevis oocytes by two-electrode voltage clamp method
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
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 = 20.7 nM (pChEMBL 7.679999828338623)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 = 501 nM (pChEMBL 6.300000190734863)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Agonist activity at mineralocorticoid receptor in human A549 cells by fluorescence assay
Measurement: IC50 > 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: 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 = 126 nM (pChEMBL 6.900000095367432)
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: 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 = 148 nM (pChEMBL 6.829999923706055)
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: 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 = 214 nM (pChEMBL 6.670000076293945)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 = 261 nM (pChEMBL 6.579999923706055)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Agonist activity at mineralocorticoid receptor in human A549 cells by fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
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: 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 = 26 nM (pChEMBL 7.579999923706055)
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: 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 = 24 nM (pChEMBL 7.619999885559082)
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: 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 = 12.8 nM (pChEMBL 7.889999866485596)
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 IL1beta-stimulated NFkappaB-dependent E-selectin transcription by luciferase reporter gene assay
Measurement: EC50 = 1152 nM (pChEMBL 5.940000057220459)
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: 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 > 10000 nM (pChEMBL 5)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Agonist activity at mineralocorticoid receptor in human A549 cells by fluorescence assay
Measurement: IC50 > 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: 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 = 394 nM (pChEMBL 6.409999847412109)
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: 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 > 10000 nM (pChEMBL 5)
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: 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 = 977 nM (pChEMBL 6.010000228881836)
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: 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 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 463.52, ALogP 6.39, HBA 3, HBD 1, PSA 46.92, QED 0.39
Compound (SMILES): O=c1c(Cl)c(C(F)(F)F)oc2ccc([N+](=O)[O-])cc12
InChIKey: DYEGRZKBJMKSKD-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of GST-tagged recombinant LSD1 (2 to 852) (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 293.58, ALogP 3.37, HBA 4, HBD 0, PSA 73.35, QED 0.6
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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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: 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 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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 2500 nM (pChEMBL 5.6020002365112305)
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 > 10000 nM (pChEMBL 5)
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: 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 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: 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 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: 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 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: 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 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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
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: Transactivation of GR-LBD expressed in human HeLa cells co-expressing GAL4-DBD by luciferase reporter gene assay
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
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: Transactivation of GR-LBD expressed in human HeLa cells co-expressing GAL4-DBD by luciferase reporter gene assay
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
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: 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 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: 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 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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: 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 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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
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: Transrepression of glucocorticoid receptor in human A549 cells assessed as inhibition of PMA-induced AP-1 activity by luciferase reporter gene assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 469.59, ALogP 7.02, HBA 4, HBD 1, PSA 46.92, QED 0.29
Compound (SMILES): Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1C#N
InChIKey: RBIGOPWVSAEIII-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 336.38, ALogP 3.42, HBA 6, HBD 2, PSA 103.59, QED 0.76
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1C(F)(F)F
InChIKey: FYLJELZXZRXGQC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 390.35, ALogP 4.13, HBA 6, HBD 2, PSA 103.59, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Br)c(Br)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: GXGPLRZPNMHQTD-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 455.13, ALogP 4.77, HBA 5, HBD 2, PSA 79.8, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1nnc(-c2ccncc2)s1
InChIKey: JPMCXHWWBORMEG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 376.24, ALogP 4.01, HBA 5, HBD 2, PSA 79.8, QED 0.72
Compound (SMILES): Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Br
InChIKey: UDIRRVGIQHMBEE-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 390.27, ALogP 4.32, HBA 5, HBD 2, PSA 79.8, QED 0.7
Compound (SMILES): N#Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1Br
InChIKey: KGCHNQOSIQKNPR-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 401.25, ALogP 3.88, HBA 6, HBD 2, PSA 103.59, QED 0.69
Compound (SMILES): N#Cc1ccc(NC(=O)Nc2nnc(-c3ccncc3)s2)cc1Br
InChIKey: ASFRMDYKXVUOOC-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 401.25, ALogP 3.88, HBA 6, HBD 2, PSA 103.59, QED 0.69
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)Nc1nnc(-c2ccncc2)s1
InChIKey: XGDXUHMMNWGJIB-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 333.32, ALogP 3.52, HBA 5, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): Cc1cc(NC(=O)Nc2nnc(-c3ccncc3)s2)ccc1F
InChIKey: RQLLFUCCUVJQRT-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of BLM (unknown origin) by gel-based DNA unwinding assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.36, ALogP 3.69, HBA 5, HBD 2, PSA 79.8, QED 0.77