lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOCC(c1ccc(Cl)c(Cl)c1)C1CCNCC1.Cl
InChIKey: DEYDFIXCTXWVHT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]-dopamine from human DAT expressed in CHO cells by TopCounting analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 302.25, ALogP 4.11, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): C=CCCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21
InChIKey: KNUQXNGMAGESQG-RWSKJCERSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.75, ALogP 6.15, HBA 4, HBD 3, PSA 70.59, QED 0.19
Compound (SMILES): C=CCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ncc(CC(C)(C)C)cc21
InChIKey: FMERUWXQZUKUAL-RWSKJCERSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 559.8, ALogP 6.18, HBA 5, HBD 3, PSA 83.48, QED 0.19
Compound (SMILES): C=CCc1cccc(C[C@H](NC(=O)c2cc(Br)c(=O)n(CC=C)c2)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1
InChIKey: PEQBGUDOXPVUBM-OWHBQTKESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 660.65, ALogP 5.83, HBA 6, HBD 3, PSA 92.59, QED 0.2
Compound (SMILES): C=CCc1cccc(C[C@H](NC(=O)c2cc(-c3ccccn3)c(=O)n(CC=C)c2)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1
InChIKey: IFYMCHZGKHNAPX-AGSXMJPOSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 658.84, ALogP 6.13, HBA 7, HBD 3, PSA 105.48, QED 0.14
Compound (SMILES): C=CCc1cccc(C[C@H](NC(=O)c2cc(N3CCCC3)c(=O)n(CC=C)c2)[C@H](O)CN[C@H]2CC3(CCC3)Oc3ccc(CC)cc32)c1
InChIKey: QNIIVMQBRZCEHX-IXQHYERASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 650.86, ALogP 5.66, HBA 7, HBD 3, PSA 95.83, QED 0.2
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCC(=O)N1)CC1(CCC1)O2
InChIKey: NBQYLPUAIAOJMA-GMQQYTKMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 476.66, ALogP 4.79, HBA 4, HBD 3, PSA 70.59, QED 0.58
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2
InChIKey: NUISAGYICVEVAE-HZFUHODCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 490.69, ALogP 5.18, HBA 4, HBD 3, PSA 70.59, QED 0.54
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCCC(=O)N1)CC1(CCC1)O2
InChIKey: QPAQZVPVDCXNCF-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 504.72, ALogP 5.57, HBA 4, HBD 3, PSA 70.59, QED 0.5
Compound (SMILES): O=C(c1cccnc1)N(O)CCCP(=O)(O)O
InChIKey: YEEGIHBEADGRCT-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 260.19, ALogP 0.48, HBA 4, HBD 3, PSA 110.96, QED 0.4
Compound (SMILES): NC(=O)c1cncc(C(=O)N(O)CCCP(=O)(O)O)c1
InChIKey: GCOMLAHZHFPXKE-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 303.21, ALogP -0.42, HBA 5, HBD 4, PSA 154.05, QED 0.32
Compound (SMILES): O=C(c1ccc2ccccc2c1)N(O)CCCP(=O)(O)O
InChIKey: CVMPGCYASBHOSC-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis DXR using DXP as substrate measured every 5 secs for 250 secs in presence of NADPH
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.26, ALogP 2.24, HBA 3, HBD 3, PSA 98.07, QED 0.45
Compound (SMILES): O=C(Cc1ccccc1)N(O)CCCP(=O)(O)O
InChIKey: XFWAXDKPSOXCDG-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Binding affinity to Mycobacterium tuberculosis DXR assessed as dissociation constant by spectrofluorimetric analysis in presence of NADPH and MnCl2
Measurement: Kd = 320 nM (pChEMBL 6.5)
Descriptors: MW 273.23, ALogP 1.01, HBA 3, HBD 3, PSA 98.07, QED 0.41
Compound (SMILES): Nc1nc(-c2cccnc2)nn1C(=O)c1ccc(Cl)cc1Cl
InChIKey: DHKRQDRQUQSWOD-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: Inhibition of human kallikrein 5 measured after 15 mins at pH 8 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.17, ALogP 2.92, HBA 6, HBD 1, PSA 86.69, QED 0.78
Compound (SMILES): CC(C)C1=C[C@]23CC[C@@H]4[C@](C)(CCC[C@@]4(C)C(=O)O)[C@H]2C[C@@H]1[C@@H](C(=O)O)[C@@H]3C(=O)O
InChIKey: PXYRCOIAFZBLBN-VZHMBLPKSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N expressed in Escherichia coli BL21 (DE3) assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 418.53, ALogP 4.3, HBA 3, HBD 3, PSA 111.9, QED 0.59
Compound (SMILES): O=C(O)c1cc2ccc(-n3c(S)nnc3-c3cccc(Br)c3)cc2s1
InChIKey: NJBRPEHRFVPKHR-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 432.32, ALogP 4.9, HBA 6, HBD 2, PSA 68.01, QED 0.45
Compound (SMILES): O=C(O)c1cc2ccc(-n3c(S)nnc3-c3ccc(Br)cc3)cc2s1
InChIKey: AWHJTPGLKCTERK-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 432.32, ALogP 4.9, HBA 6, HBD 2, PSA 68.01, QED 0.45
Compound (SMILES): O=C(O)c1cc2ccc(-n3c(S)nnc3-c3ccc(Cl)cc3)cc2s1
InChIKey: HDQCJKSDEAWFPJ-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 387.87, ALogP 4.79, HBA 6, HBD 2, PSA 68.01, QED 0.5
Compound (SMILES): O=C(O)c1cc2ccc(-n3c(S)nnc3-c3ccc(Br)c(Cl)c3)cc2s1
InChIKey: UEPGOLFUWGZYIZ-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 466.77, ALogP 5.55, HBA 6, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): O=C(O)c1cc2ccc(-n3c(S)nnc3-c3cc(Cl)cc(Cl)c3)cc2s1
InChIKey: BZFPTCOLSLHEBW-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 422.32, ALogP 5.44, HBA 6, HBD 2, PSA 68.01, QED 0.43
Compound (SMILES): O=C(O)c1cc2ccc(-n3c(S)nnc3-c3ccc(Cl)c(Cl)c3)cc2s1
InChIKey: KQHRDKJLOSSRER-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 422.32, ALogP 5.44, HBA 6, HBD 2, PSA 68.01, QED 0.43
Compound (SMILES): Cc1ccccc1-c1nnc(S)n1-c1ccc2c(Cl)c(C(=O)O)sc2c1
InChIKey: SZPLDYZBWWGTEL-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 401.9, ALogP 5.1, HBA 6, HBD 2, PSA 68.01, QED 0.47
Compound (SMILES): Cc1cccc(-c2nnc(S)n2-c2ccc3c(Cl)c(C(=O)O)sc3c2)c1
InChIKey: NITSDZNVWZTYLW-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 401.9, ALogP 5.1, HBA 6, HBD 2, PSA 68.01, QED 0.47
Compound (SMILES): Cc1ccc(-c2nnc(S)n2-c2ccc3c(Cl)c(C(=O)O)sc3c2)cc1
InChIKey: MBEZJQCOGOYASL-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 401.9, ALogP 5.1, HBA 6, HBD 2, PSA 68.01, QED 0.47
Compound (SMILES): O=C(O)c1sc2cc(-n3c(S)nnc3-c3cccc(Oc4ccccc4)c3)ccc2c1Cl
InChIKey: IUJJXWITJDRFPI-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 479.97, ALogP 6.58, HBA 7, HBD 2, PSA 77.24, QED 0.28
Compound (SMILES): O=C(O)c1sc2cc(-n3c(S)nnc3-c3cccc(Br)c3)ccc2c1Cl
InChIKey: JKXDPWGZGMGMOX-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 466.77, ALogP 5.55, HBA 6, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): O=C(O)c1sc2cc(-n3c(S)nnc3-c3ccc(Br)cc3)ccc2c1Cl
InChIKey: ZKRGASUCBCSAKJ-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 466.77, ALogP 5.55, HBA 6, HBD 2, PSA 68.01, QED 0.39
Compound (SMILES): O=C(O)c1sc2cc(-n3c(S)nnc3-c3ccc(Cl)cc3)ccc2c1Cl
InChIKey: XBSFDYCUGWFIGC-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 422.32, ALogP 5.44, HBA 6, HBD 2, PSA 68.01, QED 0.43
Compound (SMILES): O=C(O)c1sc2cc(-n3c(S)nnc3-c3ccc(F)cc3)ccc2c1Cl
InChIKey: PNSKQUARDFXFAX-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 405.86, ALogP 4.93, HBA 6, HBD 2, PSA 68.01, QED 0.47
Compound (SMILES): O=C(O)c1sc2cc(-n3c(S)nnc3-c3ccc4ccccc4c3)ccc2c1Cl
InChIKey: ZQCFBSGSOZLCME-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 437.93, ALogP 5.94, HBA 6, HBD 2, PSA 68.01, QED 0.34
Compound (SMILES): O=C(O)c1sc2cc(-n3c(S)nnc3C3CCCCC3)ccc2c1Cl
InChIKey: RRWAJWOZXCETBW-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 393.92, ALogP 5.17, HBA 6, HBD 2, PSA 68.01, QED 0.6
Compound (SMILES): Cc1cccc(-c2nnc(S)n2-c2ccc3c(Cl)c(C(=O)O)sc3c2)c1Br
InChIKey: JZGHXZYIDXYOAV-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 480.8, ALogP 5.86, HBA 6, HBD 2, PSA 68.01, QED 0.36
Compound (SMILES): Cc1cc(-c2nnc(S)n2-c2ccc3c(Cl)c(C(=O)O)sc3c2)ccc1Br
InChIKey: XTKVCPZNVPHHBR-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 480.8, ALogP 5.86, HBA 6, HBD 2, PSA 68.01, QED 0.36
Compound (SMILES): O=C(O)c1sc2cc(-n3c(S)nnc3-c3ccc(Br)c(Cl)c3)ccc2c1Cl
InChIKey: FDALUGOJNPJEQL-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 501.21, ALogP 6.21, HBA 6, HBD 2, PSA 68.01, QED 0.33
Compound (SMILES): O=C(O)c1sc2cc(-n3c(S)nnc3-c3ccc(Cl)c(Br)c3)ccc2c1Cl
InChIKey: MVQNNBQIFYCTHS-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 501.21, ALogP 6.21, HBA 6, HBD 2, PSA 68.01, QED 0.33
Compound (SMILES): O=C(O)c1sc2cc(-n3c(S)nnc3-c3cc(Cl)cc(Cl)c3)ccc2c1Cl
InChIKey: ONWZLHDVHPWLHQ-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 456.76, ALogP 6.1, HBA 6, HBD 2, PSA 68.01, QED 0.37
Compound (SMILES): O=C(O)c1sc2cc(-n3c(S)nnc3-c3ccc(Cl)c(Cl)c3)ccc2c1Cl
InChIKey: PKPGZIWXIZVSHL-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 456.76, ALogP 6.1, HBA 6, HBD 2, PSA 68.01, QED 0.37
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCCCC(=O)N1)CC1(CCC1)O2
InChIKey: BZWOXVWMNGPFPN-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 533.76, ALogP 5.6, HBA 5, HBD 3, PSA 83.48, QED 0.47
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: LCSGKLXXIKDHLA-OIFRRMEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 555.72, ALogP 4.49, HBA 6, HBD 3, PSA 92.59, QED 0.43
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(cc(-c4ccccn4)c3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: DSMMKQOEZAECLV-PUPDPRJKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 632.8, ALogP 5.55, HBA 7, HBD 3, PSA 105.48, QED 0.26
Compound (SMILES): CCc1ccc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(cc(N4CCCC4)c3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: NNIPUJZFEKQESE-VDCPHJTRSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 624.83, ALogP 5.09, HBA 7, HBD 3, PSA 95.83, QED 0.35
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: BLWNAMGVEGTJBM-RWSKJCERSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 598.79, ALogP 4.91, HBA 7, HBD 3, PSA 105.48, QED 0.39
Compound (SMILES): CC(C)(C)Cc1cnc2c(c1)[C@@H](NC[C@@H](O)[C@@H]1Cc3cccc(c3)CCCn3cc(ccc3=O)C(=O)N1)CC1(CCC1)O2
InChIKey: LKMMYWNVZOCACV-OIFRRMEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 584.76, ALogP 4.52, HBA 7, HBD 3, PSA 105.48, QED 0.41
Compound (SMILES): O=C1CCCCOc2cc(F)cc(c2)C[C@@H]([C@H](O)CNCc2cccc(C(F)(F)F)c2)NC(=O)CN1
InChIKey: AASYDZTXTVEBFE-FCHUYYIVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 using APP as substrate after 10 mins to 3 hrs
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 511.52, ALogP 2.7, HBA 5, HBD 4, PSA 99.69, QED 0.46
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(C(F)(F)F)c1)c1cc(N2CCCC2=O)c(=O)n(C2CCCC2)c1
InChIKey: QKLJNYJRYSKKKP-LMSSTIIKSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 610.68, ALogP 4.6, HBA 6, HBD 3, PSA 103.67, QED 0.29
Compound (SMILES): C=CCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21
InChIKey: MJRQGMBREBIHCB-YTCPBCGMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 502.7, ALogP 5.37, HBA 4, HBD 3, PSA 70.59, QED 0.32
Compound (SMILES): C=CCCCC(=O)N[C@@H](Cc1cccc(CC=C)c1)[C@H](O)CN[C@H]1CC2(CCC2)Oc2ccc(CC)cc21
InChIKey: GFLGTJARAXRARU-OIFRRMEBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in HEK293T cells expressing APPswedish mutant assessed as inhibition of amyloid beta 40 production by sandwich ELISA
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 516.73, ALogP 5.76, HBA 4, HBD 3, PSA 70.59, QED 0.22
Compound (SMILES): CN(C)CCNCCNc1ccc2c3c(cccc13)C(=O)N(C)C2=O
InChIKey: RNJZBFCKSYWVBR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.43, ALogP 1.63, HBA 5, HBD 2, PSA 64.68, QED 0.59
Compound (SMILES): CCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: UCCNPKCKOIQIAD-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.45, ALogP 2.02, HBA 5, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): CCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: IKXSHOOFJBVKNK-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 382.51, ALogP 2.8, HBA 5, HBD 2, PSA 64.68, QED 0.49
Compound (SMILES): CCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: PDNHJKLSBCGGCT-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 410.56, ALogP 3.58, HBA 5, HBD 2, PSA 64.68, QED 0.41
Compound (SMILES): Cc1ccc(N2CCc3c(NS(=O)(=O)c4cccc(C(F)(F)F)c4)n[nH]c3C2=O)cc1
InChIKey: SQQIVVLKFDUQJX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation pretreated for 10 mins before 5-HT addition measured after 30 mins
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 450.44, ALogP 3.74, HBA 4, HBD 2, PSA 95.16, QED 0.63
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2n[nH]c3c2CCN(c2ccc(C)cc2)C3=O)c1
InChIKey: VSAKPJBXDVOQCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation pretreated for 10 mins before 5-HT addition measured after 30 mins
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
Descriptors: MW 412.47, ALogP 2.73, HBA 5, HBD 2, PSA 104.39, QED 0.67
Compound (SMILES): Cc1ccc(N2CCc3c(NS(=O)(=O)c4cccc(Cl)c4C)n[nH]c3C2=O)cc1
InChIKey: AGWOFOKQPOYZQT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation pretreated for 10 mins before 5-HT addition measured after 30 mins
Measurement: IC50 = 1660 nM (pChEMBL 5.78000020980835)
Descriptors: MW 430.92, ALogP 3.68, HBA 4, HBD 2, PSA 95.16, QED 0.66
Compound (SMILES): COc1ccc(N2CCc3c(NS(=O)(=O)c4cccc(F)c4)n[nH]c3C2=O)cc1
InChIKey: LVXTUZZJUFJINY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation pretreated for 10 mins before 5-HT addition measured after 30 mins
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 416.43, ALogP 2.56, HBA 5, HBD 2, PSA 104.39, QED 0.67
Compound (SMILES): COc1ccc(N2CCc3c(NS(=O)(=O)c4cccc(OC)c4)n[nH]c3C2=O)cc1
InChIKey: WYGMJFFDGHQWBP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation pretreated for 10 mins before 5-HT addition measured after 30 mins
Measurement: IC50 = 7080 nM (pChEMBL 5.150000095367432)
Descriptors: MW 428.47, ALogP 2.43, HBA 6, HBD 2, PSA 113.62, QED 0.62
Compound (SMILES): O=C1c2[nH]nc(NS(=O)(=O)c3cccc4ccccc34)c2CCN1C1CCNCC1
InChIKey: RINDWKCBWYZRSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation pretreated for 10 mins before 5-HT addition measured after 30 mins
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 425.51, ALogP 2.11, HBA 5, HBD 3, PSA 107.19, QED 0.59
Compound (SMILES): O=C1c2[nH]nc(NS(=O)(=O)c3cccc4ccccc34)c2CCN1CC1CCNCC1
InChIKey: GBWJFJQNRDZCRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation pretreated for 10 mins before 5-HT addition measured after 30 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 439.54, ALogP 2.36, HBA 5, HBD 3, PSA 107.19, QED 0.57
Compound (SMILES): O=C1c2[nH]nc(NS(=O)(=O)c3ccc4ccccc4c3)c2CCN1CC1CCNCC1
InChIKey: FMWXMQAPBPJGSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6R expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP levels pre-treated for 10 mins before 30 mins stimulation with 5-HT by D2-dye based HTRF assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 439.54, ALogP 2.36, HBA 5, HBD 3, PSA 107.19, QED 0.57
Compound (SMILES): Cc1ccc(N2CCc3c(NS(=O)(=O)c4ccc(F)cc4)n[nH]c3C2=O)cc1
InChIKey: JGBSLRIMSALQMO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human 5-HT6 receptor expressed in human HeLa cells assessed as inhibition of 5-HT-induced cAMP accumulation pretreated for 10 mins before 5-HT addition measured after 30 mins
Measurement: IC50 = 5220 nM (pChEMBL 5.28000020980835)
Descriptors: MW 400.44, ALogP 2.86, HBA 4, HBD 2, PSA 95.16, QED 0.7
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SCCN(CC)CC)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: FTUVUYXKBIUTBX-TVVDEEIUSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1333.88
Compound (SMILES): C/C=C/C[C@@H](C)[C@@H](O)[C@H]1C(=O)N[C@@H](CC)C(=O)N(C)[C@H](SC)C(=O)N(C)[C@@H](CC(C)(C)O)C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](CC(C)C)C(=O)N(C)[C@@H](C(C)C)C(=O)N1C
InChIKey: HSLAVCPCMLIZFM-CLKCBGMBSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against HIV-1 RT in CEM4 cell line
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 1264.73
Compound (SMILES): O=C(O)CSc1nnc(-c2ccc3ccccc3c2)n1-c1ccc(Cl)c(Cl)c1
InChIKey: QVVXHYGLJXNMKW-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 430.32, ALogP 5.57, HBA 5, HBD 1, PSA 68.01, QED 0.42
Compound (SMILES): O=C(O)CSc1nnc(-c2cc3ccccc3s2)n1-c1ccc(Cl)c(Cl)c1
InChIKey: LNKCEEWNXLNPHD-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 436.35, ALogP 5.63, HBA 6, HBD 1, PSA 68.01, QED 0.41
Compound (SMILES): O=C(O)CSc1nnc(-c2sc3ccccc3c2Cl)n1-c1ccc(Cl)c(Cl)c1
InChIKey: VSJPIZSHFUJIFI-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 470.79, ALogP 6.29, HBA 6, HBD 1, PSA 68.01, QED 0.35
Compound (SMILES): Cc1ccc2c(Cl)c(-c3nnc(SCC(=O)O)n3-c3ccc(Cl)c(Cl)c3)sc2c1
InChIKey: VDZZRDXTYHRDRE-UHFFFAOYSA-N
Target: Replication protein A 70 kDa DNA-binding subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P27694
Assay: Binding affinity to human RPA70N assessed as inhibition of interaction with FITC-Ahx-DFTADDLEELDTLAS-NH2 after 1 hr by fluorescence polarization anisotropy assay
Measurement: Kd = 18000 nM (pChEMBL 4.75)
Descriptors: MW 484.82, ALogP 6.59, HBA 6, HBD 1, PSA 68.01, QED 0.32
Compound (SMILES): CC(C)(C)c1ccc(CSc2nnc(N)[nH]2)cc1
InChIKey: USQNYJOYHRFQFJ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of recombinant full length human His-tagged methionine aminopeptidase 1 expressed in Escherichia coli BL21(DE3) using methionylprolyl-p-nitroanilide as substrate preincubated for 20 mins followed by substrate addition measured for 20 mins in presence of CoCl2 by proline aminopeptidase coupled enzyme assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 262.38, ALogP 2.98, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(Br)cc2C(=O)O)cc1
InChIKey: IRSLSXOULRFZSM-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.22, ALogP 3.26, HBA 3, HBD 2, PSA 83.47, QED 0.87
Compound (SMILES): O=S(=O)(O)c1ccc(O)c2ncccc12
InChIKey: LGDFHDKSYGVKDC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 225.22, ALogP 1.19, HBA 4, HBD 2, PSA 87.49, QED 0.71
Compound (SMILES): Oc1c(CN2CCOCC2)cc(Cl)c2cccnc12
InChIKey: UILBRGJXTHWQSN-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2
Measurement: IC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 278.74, ALogP 2.43, HBA 4, HBD 1, PSA 45.59, QED 0.92
Compound (SMILES): CNc1ccc(-c2cnc3cc(OCCF)ccc3n2)cc1
InChIKey: WSLPTXHXNXRQGK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 297.33, ALogP 3.69, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2cnc3cc(OCCF)ccc3n2)cc1
InChIKey: WFJZSXUUUJRHQB-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 0.895 nM (pChEMBL 9.050000190734863)
Descriptors: MW 311.36, ALogP 3.71, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): Nc1ccc(-c2cnc3ccc(OCC[18F])cc3n2)cc1
InChIKey: PRYDTHDNPKOYRK-SJPDSGJFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography
Measurement: Ki > 242 nM (pChEMBL 6.616000175476074)
Descriptors: MW 283.31, ALogP 3.23, HBA 4, HBD 1, PSA 61.03, QED 0.75
Compound (SMILES): CNc1ccc(-c2cnc3ccc(OCC[18F])cc3n2)cc1
InChIKey: KGCNFPYXRLZPMV-SQZVAGKESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography
Measurement: Ki > 242 nM (pChEMBL 6.616000175476074)
Descriptors: MW 297.33, ALogP 3.69, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2cnc3ccc(OCC[18F])cc3n2)cc1
InChIKey: VZZYFTWGRYEVNL-AWDFDDCISA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 311.36, ALogP 3.71, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): Nc1ccc(-c2cnc3cc(OCC[18F])ccc3n2)cc1
InChIKey: POFYEUQFNUHSAJ-SJPDSGJFSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography
Measurement: Ki > 242 nM (pChEMBL 6.616000175476074)
Descriptors: MW 283.31, ALogP 3.23, HBA 4, HBD 1, PSA 61.03, QED 0.75
Compound (SMILES): CNc1ccc(-c2cnc3cc(OCC[18F])ccc3n2)cc1
InChIKey: WSLPTXHXNXRQGK-SQZVAGKESA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 297.33, ALogP 3.69, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): CN(C)c1ccc(-c2cnc3cc(OCC[18F])ccc3n2)cc1
InChIKey: WFJZSXUUUJRHQB-AWDFDDCISA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to beta-amyloid plaque in Alzheimer's disease patient brain cortex after 1 hr by thioflavin-S based autoradiography
Measurement: Ki = 0.895 nM (pChEMBL 9.050000190734863)
Descriptors: MW 311.36, ALogP 3.71, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CN(C)c1ccc(-c2cnc3ccc(OCCF)cc3n2)cc1
InChIKey: VZZYFTWGRYEVNL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 311.36, ALogP 3.71, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): Nc1ccc(-c2cnc3cc(OCCF)ccc3n2)cc1
InChIKey: POFYEUQFNUHSAJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 283.31, ALogP 3.23, HBA 4, HBD 1, PSA 61.03, QED 0.75
Compound (SMILES): CNc1ccc(-c2cnc3ccc(OCCF)cc3n2)cc1
InChIKey: KGCNFPYXRLZPMV-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 758 nM (pChEMBL 6.119999885559082)
Descriptors: MW 297.33, ALogP 3.69, HBA 4, HBD 1, PSA 47.04, QED 0.78
Compound (SMILES): Nc1ccc(-c2cnc3ccc(OCCF)cc3n2)cc1
InChIKey: PRYDTHDNPKOYRK-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from amyloid beta (1 to 42) (unknown origin) after 3 hrs by gamma counting
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 283.31, ALogP 3.23, HBA 4, HBD 1, PSA 61.03, QED 0.75
Compound (SMILES): CSc1nc(N(C(=O)OCCN2CCN(C)CC2)c2cccc(Br)c2)c2cnn(CC(C)c3ccccc3)c2n1
InChIKey: MVGQVUFEKIVQTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human wild type full length N-terminal GST/6His-tagged ABL (P118 to S535 residues) expressed in Sf9 cells using abltide as substrate after 5 mins in presence of [gamma-32P]ATP by scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 624.61, ALogP 5.64, HBA 9, HBD 0, PSA 79.62, QED 0.18
Compound (SMILES): O=C(NC1(C(=O)NC2CC2)C2CC3CC(C2)CC1C3)c1ccccc1
InChIKey: AAOSHCZHKBUIHB-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at P2X7 in Sprague-Dawley rat synaptosome assessed as inhibition of BzATP-induced [3H]D-aspartate efflux compound preincubated for 8 mins by liquid scintillation counting
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 338.45, ALogP 2.89, HBA 2, HBD 2, PSA 58.2, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OC(=O)c2ccc(C(=O)c3ccccc3)cc2)[C@H]1O
InChIKey: AWJJLYZBWRIBCZ-UGTJMOTHSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Competitive-inhibition of recombinant human N-terminal His-tagged soluble NPP1 (Val191 to Leu591 residues) expressed in mouse NSO cells using ATP as substrate after 30 mins by capillary electrophoresis method
Measurement: Ki = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 715.4, ALogP 1.47, HBA 16, HBD 6, PSA 302.27, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
InChIKey: VPVRYPAYFDGMSE-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 550.83, ALogP 7.48, HBA 5, HBD 2, PSA 64.68, QED 0.12
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccc(Cl)cc3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: RYTVVTJXLBBRKI-KWMCUTETSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 522.99, ALogP 4.69, HBA 6, HBD 1, PSA 94.17, QED 0.41
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3cccc(Cl)c3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: YMLSIGHWJXMFKX-KWMCUTETSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 522.99, ALogP 4.69, HBA 6, HBD 1, PSA 94.17, QED 0.41
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3Cl)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: KJFSRJWAGKRAOH-KWMCUTETSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 522.99, ALogP 4.69, HBA 6, HBD 1, PSA 94.17, QED 0.41
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccc4ccccc4c3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: YTUYKRUZSDZFNY-XFSFLGPDSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 538.6, ALogP 5.19, HBA 6, HBD 1, PSA 94.17, QED 0.29
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccc4nonc4c3)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: JDDMLNMPENCWBJ-JYRCXFKTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 530.54, ALogP 3.58, HBA 9, HBD 1, PSA 133.09, QED 0.32
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3cccc4nonc34)OC(=O)N([C@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: PCKXCBFMTVNCON-JYRCXFKTSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 530.54, ALogP 3.58, HBA 9, HBD 1, PSA 133.09, QED 0.32
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N(C(C)C)C2=O)cc(OC)c1
InChIKey: GYLWBZWFJFWZEQ-HSZRJFAPSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 426.47, ALogP 2.69, HBA 6, HBD 1, PSA 94.17, QED 0.65
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H](C)c3ccccc3)C2=O)cc(OC)c1
InChIKey: UOOMYPHRFLZIRW-HMILPKGGSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.54, ALogP 4.04, HBA 6, HBD 1, PSA 94.17, QED 0.46
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccc(F)cc3)C2=O)cc(OC)c1
InChIKey: LCWHUFJOBFUPHF-KWMCUTETSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 506.53, ALogP 4.18, HBA 6, HBD 1, PSA 94.17, QED 0.44
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)c3ccc(Cl)cc3)C2=O)cc(OC)c1
InChIKey: QTCVNLMDEMNROL-KWMCUTETSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 522.99, ALogP 4.69, HBA 6, HBD 1, PSA 94.17, QED 0.41
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@H](C)C3CCCCC3)C2=O)cc(OC)c1
InChIKey: UQMXAKQCHCETLA-WHLCRQNOSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 494.59, ALogP 4.25, HBA 6, HBD 1, PSA 94.17, QED 0.52
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N([C@@H]3CCc4ccccc43)C2=O)cc(OC)c1
InChIKey: VUCMAAXWLOSQPX-VAVYLYDRSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor beta (unknown origin) by NH Pro assay
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 500.55, ALogP 3.97, HBA 6, HBD 1, PSA 94.17, QED 0.47
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N(C3CCCc4ccccc43)C2=O)cc(OC)c1
InChIKey: BJIJYPHJHHHWTD-NPRFROTHSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 514.58, ALogP 4.36, HBA 6, HBD 1, PSA 94.17, QED 0.45
Compound (SMILES): CC[C@H](c1ccccc1)N1C(=O)O[C@](Cc2ccccc2)(C(=O)NCc2cc(OC)cc(OC)c2)C1=O
InChIKey: SQSRDMBFJGPFMP-VAVYLYDRSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 502.57, ALogP 4.43, HBA 6, HBD 1, PSA 94.17, QED 0.41
Compound (SMILES): COc1cc(CNC(=O)[C@@]2(Cc3ccccc3)OC(=O)N(C3CCN(C(=O)C(F)(F)F)CC3)C2=O)cc(OC)c1
InChIKey: SDSGLEGVADVLMD-AREMUKBSSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Antagonist activity at human mineralocorticoid receptor assessed as inhibition of binding to coactivator peptide by NH Pro assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 563.53, ALogP 2.83, HBA 7, HBD 1, PSA 114.48, QED 0.49
Compound (SMILES): C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccc(F)cc2)(C(=O)NCc2ccc(Cl)c(Cl)c2)C1=O
InChIKey: SHDQDQHJLOHYOY-PVPMGCCUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor beta (unknown origin) by NH Pro assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 533.36, ALogP 5.61, HBA 4, HBD 1, PSA 75.71, QED 0.4