lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(F)c(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)n1
InChIKey: RPJBEJCOQGUCJS-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 442.46, ALogP 3.34, HBA 7, HBD 3, PSA 126.88, QED 0.37
Compound (SMILES): C=Cc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3nc(C)ccc3F)[nH]2)c1
InChIKey: HZKLJOMOWASAJL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 425.47, ALogP 4.88, HBA 6, HBD 2, PSA 83.79, QED 0.4
Compound (SMILES): Cc1cc(F)cc(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3ncnn3c2)n1
InChIKey: HBEFMXWZXIZOKI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1cc(F)cc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)n1
InChIKey: CMDOQJWYHZTTIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): Cc1nc(-c2[nH]c(CNc3ccccc3)nc2-c2ccc3ncnn3c2)ccc1F
InChIKey: CHSWHFWWHJQIOM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 399.43, ALogP 4.24, HBA 6, HBD 2, PSA 83.79, QED 0.46
Compound (SMILES): Cc1nc(-c2[nH]c(CNc3ccccc3F)nc2-c2ccc3ncnn3c2)ccc1F
InChIKey: YPWLCFQLQUMTCG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 3370 nM (pChEMBL 5.46999979019165)
Descriptors: MW 417.42, ALogP 4.38, HBA 6, HBD 2, PSA 83.79, QED 0.44
Compound (SMILES): O=c1ccc(-c2ccc(OCc3ccc4ccccc4n3)cc2)c(-c2ccc(F)cc2)[nH]1
InChIKey: OOOKPENMJKOYJM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat PDE10A using [3H]cAMP/cAMP as substrate assessed as hydrolysis of [3H]cAMP to [3H]AMP after 30 mins by scintillation proximity assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 422.46, ALogP 5.98, HBA 3, HBD 1, PSA 54.98, QED 0.38
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(O[C@@H]5CCCNC5)n4)n[nH]c3cn2)cn1
InChIKey: XJYVGYJMUZECDN-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 375.44, ALogP 2.55, HBA 7, HBD 2, PSA 93.54, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: UZSKGLPUMSUOBY-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 374.45, ALogP 2.35, HBA 7, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CC[C@@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: NVIMRDPIWGJULC-CYBMUJFWSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 360.43, ALogP 1.96, HBA 7, HBD 2, PSA 101.54, QED 0.58
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@H](N)C5)n4)n[nH]c3cn2)cn1
InChIKey: UZSKGLPUMSUOBY-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: Inhibition of PIM3 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins in presence of ATP by caliper microfluidic mobility shift assay
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 374.45, ALogP 2.35, HBA 7, HBD 2, PSA 101.54, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCC[C@@H](N)C5)c4)n[nH]c3cn2)cn1
InChIKey: UKAGZEMTXTYYHX-MRXNPFEDSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 373.46, ALogP 2.95, HBA 6, HBD 2, PSA 88.65, QED 0.58
Compound (SMILES): Cc1ccc(-c2n[nH]c3cnc(-c4cnn(C)c4)cc23)nc1N1CCC[C@H](N)C1
InChIKey: XWOSSDMMJDYDBX-HNNXBMFYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 388.48, ALogP 2.66, HBA 7, HBD 2, PSA 101.54, QED 0.56
Compound (SMILES): CCn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: BVEIZVVTRHJPMZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.473 nM (pChEMBL 9.319999694824219)
Descriptors: MW 374.45, ALogP 2.31, HBA 7, HBD 2, PSA 87.55, QED 0.57
Compound (SMILES): c1cc(-c2n[nH]c3cnc(C4CCCO4)cc23)nc(N2CCNCC2)c1
InChIKey: MBDXCSSBRAZUJO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 350.43, ALogP 2.28, HBA 6, HBD 2, PSA 78.96, QED 0.75
Compound (SMILES): c1cc(-c2n[nH]c3cnc(C4CCCOC4)cc23)nc(N2CCNCC2)c1
InChIKey: QKRLKEOSBXNMGP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 364.45, ALogP 2.32, HBA 6, HBD 2, PSA 78.96, QED 0.74
Compound (SMILES): O=C1CN(c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)CCN1
InChIKey: FTQIZXVNFDCIQI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 378.44, ALogP 0.37, HBA 7, HBD 3, PSA 102.07, QED 0.6
Compound (SMILES): c1cc(-c2n[nH]c3cnc(N4CCOCC4)cc23)nc(N2CCNCC2)c1
InChIKey: QIMHWUWINRBUSR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 365.44, ALogP 1.27, HBA 7, HBD 2, PSA 82.2, QED 0.72
Compound (SMILES): Cn1cc(-c2cc3c(-c4ccccn4)n[nH]c3cn2)cn1
InChIKey: MILQRCUVJFKCQR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 276.3, ALogP 2.42, HBA 5, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: PAKQZSJYQOIVOH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 374.45, ALogP 2.22, HBA 7, HBD 2, PSA 87.55, QED 0.57
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(C5CCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: DPCSEKLXKDUSOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 359.44, ALogP 2.89, HBA 6, HBD 2, PSA 84.31, QED 0.59
Compound (SMILES): CCn1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1=O
InChIKey: BAUZKJYZGGFFLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.145 nM (pChEMBL 9.84000015258789)
Descriptors: MW 402.46, ALogP 1.67, HBA 8, HBD 2, PSA 104.62, QED 0.53
Compound (SMILES): Cn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: DDJSMJOXPLNBBR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 360.43, ALogP 1.83, HBA 7, HBD 2, PSA 87.55, QED 0.58
Compound (SMILES): N#CCn1cc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)cn1
InChIKey: SVYHADKWCWQANW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.127 nM (pChEMBL 9.899999618530273)
Descriptors: MW 385.44, ALogP 1.82, HBA 8, HBD 2, PSA 111.34, QED 0.55
Compound (SMILES): c1cc(-c2n[nH]c3cnc(-c4cnn(CC5CC5)c4)cc23)nc(N2CCNCC2)c1
InChIKey: REZOXLPEJRXIEV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.253 nM (pChEMBL 9.600000381469727)
Descriptors: MW 400.49, ALogP 2.7, HBA 7, HBD 2, PSA 87.55, QED 0.54
Compound (SMILES): c1cc(-c2n[nH]c3cnc(-n4ccnc4)cc23)nc(N2CCNCC2)c1
InChIKey: BDYUVBLOKBRWER-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 346.4, ALogP 1.62, HBA 7, HBD 2, PSA 87.55, QED 0.59
Compound (SMILES): NC(=O)Cc1cc2c(-c3cccc(N4CCNCC4)n3)n[nH]c2cn1
InChIKey: HNEODCCAWZXTMR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 337.39, ALogP 0.46, HBA 6, HBD 3, PSA 112.82, QED 0.64
Compound (SMILES): NC(=O)Nc1cc2c(-c3cccc(N4CCNCC4)n3)n[nH]c2cn1
InChIKey: KFQYYKRUXDSCRR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 338.38, ALogP 0.92, HBA 6, HBD 4, PSA 124.85, QED 0.56
Compound (SMILES): CN1C(=O)CN(c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)C1=O
InChIKey: KIBZGUOKQUDIFC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 392.42, ALogP 0.83, HBA 7, HBD 2, PSA 110.35, QED 0.64
Compound (SMILES): Fc1ccccc1-c1n[nH]c2cnc(-c3cnccc3O[C@@H]3CCCNC3)cc12
InChIKey: FHAPDLVADXCIGY-CQSZACIVSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 389.43, ALogP 3.96, HBA 5, HBD 2, PSA 75.72, QED 0.55
Compound (SMILES): Cc1n[nH]c2cnc(-c3cncc(N4CCC(N)CC4)n3)cc12
InChIKey: GOURHBOOQWGQNN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 309.38, ALogP 1.65, HBA 6, HBD 2, PSA 96.61, QED 0.75
Compound (SMILES): NC1CCN(c2cncc(-c3cc4c(-c5ccccc5F)n[nH]c4cn3)n2)CC1
InChIKey: GZNLJOZSXCJLOV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 389.44, ALogP 3.15, HBA 6, HBD 2, PSA 96.61, QED 0.56
Compound (SMILES): NCCNc1cccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)n1
InChIKey: OUQSBZMPAZAVIV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 331.38, ALogP 2.45, HBA 6, HBD 3, PSA 105.4, QED 0.52
Compound (SMILES): c1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1
InChIKey: XVJJTRNNWYKRTH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 357.42, ALogP 2.49, HBA 6, HBD 2, PSA 82.62, QED 0.59
Compound (SMILES): Cc1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)c1
InChIKey: HWAQNGBXVSEQHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 371.45, ALogP 2.8, HBA 6, HBD 2, PSA 82.62, QED 0.58
Compound (SMILES): Cc1cncc(-c2cc3c(-c4cccc(N5CCNCC5)n4)n[nH]c3cn2)n1
InChIKey: DXFVPMMMQNXSOZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 372.44, ALogP 2.19, HBA 7, HBD 2, PSA 95.51, QED 0.57
Compound (SMILES): c1cncc(-c2cc3cn[nH]c3cn2)c1
InChIKey: WURAEMNOPASLHC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 196.21, ALogP 2.02, HBA 3, HBD 1, PSA 54.46, QED 0.65
Compound (SMILES): O=C(Nc1cn[nH]c1)c1cccnc1
InChIKey: YOVPEUNLYJIRJF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 188.19, ALogP 1.06, HBA 3, HBD 2, PSA 70.67, QED 0.74
Compound (SMILES): Cc1n[nH]c2cnc(-c3cccnc3)cc12
InChIKey: UQUBWQXJXQJXPB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim1 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 210.24, ALogP 2.33, HBA 3, HBD 1, PSA 54.46, QED 0.67
Compound (SMILES): Cc1c[nH]c2cnc(-c3cccnc3)cc12
InChIKey: LFZBWWRGJUKDPI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 209.25, ALogP 2.93, HBA 2, HBD 1, PSA 41.57, QED 0.67
Compound (SMILES): Cc1n[nH]c2cnc(-c3cn[nH]c3)cc12
InChIKey: MPJZDLDOQBVNLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 199.22, ALogP 1.66, HBA 3, HBD 2, PSA 70.25, QED 0.63
Compound (SMILES): Cc1n[nH]c2ccc(-c3cn[nH]c3)cc12
InChIKey: PLIREJBVFKOWNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 198.23, ALogP 2.26, HBA 2, HBD 2, PSA 57.36, QED 0.63
Compound (SMILES): c1ccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)cc1
InChIKey: OQULQTMKDZGXOL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): c1ccc(-c2n[nH]c3cnc(-c4cccnc4)cc23)nc1
InChIKey: KBGGFQXKCDNJOX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 273.3, ALogP 3.08, HBA 4, HBD 1, PSA 67.35, QED 0.61
Compound (SMILES): Cc1n[nH]c2cnc(-c3cnccc3N3CCC[C@H](N)C3)cc12
InChIKey: CTZLOSFKKPCJDH-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 308.39, ALogP 2.26, HBA 5, HBD 2, PSA 83.72, QED 0.76
Compound (SMILES): N[C@H]1CCCN(c2ccncc2-c2cc3c(-c4ccccc4F)n[nH]c3cn2)C1
InChIKey: VZZLTWZEAQOFRD-AWEZNQCLSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of Pim2 (unknown origin) using 5FAM-ARKRRRHPSGPPTA as substrate after 90 mins
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 388.45, ALogP 3.75, HBA 5, HBD 2, PSA 83.72, QED 0.56
Compound (SMILES): Cc1nc(-c2[nH]c(CNc3cccc(C#N)c3)nc2-c2ccc3ncnn3c2)ccc1F
InChIKey: UAPHBPKVBPVNHI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 424.44, ALogP 4.11, HBA 7, HBD 2, PSA 107.58, QED 0.44
Compound (SMILES): Cc1nc(-c2[nH]c(CNc3cccc(C(N)=O)c3)nc2-c2ccc3ncnn3c2)ccc1F
InChIKey: FSKCIMXTQXGDSC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 442.46, ALogP 3.34, HBA 7, HBD 3, PSA 126.88, QED 0.37
Compound (SMILES): C=Cc1cccc(NCc2nc(-c3ccc4ncnn4c3)c(-c3ccc(F)c(C)n3)[nH]2)c1
InChIKey: RQENBOYWBCAECL-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant p38alpha expressed in Escherichia coli using ATF2 as substrate by proprietary radioisotopic protein kinase assay
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 425.47, ALogP 4.88, HBA 6, HBD 2, PSA 83.79, QED 0.4
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)cc1
InChIKey: QBIQXEYXJORJLM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 4681 nM (pChEMBL 5.329999923706055)
Descriptors: MW 413.52, ALogP 5.09, HBA 5, HBD 0, PSA 41.74, QED 0.4
Compound (SMILES): Clc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)c1Cl
InChIKey: LQRRYCPMPKPDKI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 2889 nM (pChEMBL 5.539999961853027)
Descriptors: MW 482.41, ALogP 6.39, HBA 5, HBD 0, PSA 41.74, QED 0.29
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)c1
InChIKey: PVSUEYDGEQXFQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 4479 nM (pChEMBL 5.349999904632568)
Descriptors: MW 481.52, ALogP 6.1, HBA 5, HBD 0, PSA 41.74, QED 0.3
Compound (SMILES): Cc1cccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)c1C
InChIKey: CLELJDWLAJNMSA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 2135 nM (pChEMBL 5.670000076293945)
Descriptors: MW 441.58, ALogP 5.7, HBA 5, HBD 0, PSA 41.74, QED 0.34
Compound (SMILES): c1ccc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)nc1
InChIKey: GKGJGKJYBXXPBA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 2341 nM (pChEMBL 5.630000114440918)
Descriptors: MW 414.51, ALogP 4.48, HBA 6, HBD 0, PSA 54.63, QED 0.42
Compound (SMILES): c1ccc2c(c1)OCC(CN1CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC1)O2
InChIKey: LTBPWXMCJRDIKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 1423 nM (pChEMBL 5.849999904632568)
Descriptors: MW 485.58, ALogP 4.72, HBA 7, HBD 0, PSA 60.2, QED 0.33
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCN4CCC(c5nc6ccccc6o5)CC4)cc3)nc2c1
InChIKey: LPQJKQOHGVKYSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 453.54, ALogP 6.28, HBA 6, HBD 0, PSA 64.53, QED 0.27
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCN4CCC(c5nc6ccccc6s5)CC4)cc3)nc2c1
InChIKey: CFVAAXIVOJKSJZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 469.61, ALogP 6.75, HBA 6, HBD 0, PSA 51.39, QED 0.25
Compound (SMILES): COc1ccccc1N1CCN(CCCOc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIKey: MJHYYYGWONMZQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 29.3 nM (pChEMBL 7.53000020980835)
Descriptors: MW 443.55, ALogP 5.09, HBA 6, HBD 0, PSA 50.97, QED 0.35
Compound (SMILES): c1cnc(N2CCN(CCCOc3ccc(-c4nc5ccccc5o4)cc3)CC2)nc1
InChIKey: MOJQSPUHCBQVRK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 415.5, ALogP 3.88, HBA 7, HBD 0, PSA 67.52, QED 0.42
Compound (SMILES): O=C(c1ccc(F)cc1F)C1CCN(CCCOc2ccc(-c3nc4ccccc4o3)cc2)CC1
InChIKey: KMSFTQMRXXGIJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 476.52, ALogP 6.14, HBA 5, HBD 0, PSA 55.57, QED 0.23
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1
InChIKey: LKVJROOIPKZVDQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 22.1 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.53, ALogP 6.42, HBA 6, HBD 0, PSA 64.53, QED 0.26
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCN4CCN(c5nsc6ccccc56)CC4)cc3)nc2c1
InChIKey: OTHIKKZLZJYTPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 16.9 nM (pChEMBL 7.769999980926514)
Descriptors: MW 470.6, ALogP 5.7, HBA 7, HBD 0, PSA 54.63, QED 0.28
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCN4CCC(c5noc6cc(F)ccc56)CC4)cc3)nc2c1
InChIKey: GGBAWSCTEFODHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserine from 5-HT2A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.56, ALogP 6.73, HBA 6, HBD 0, PSA 64.53, QED 0.24
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6cc(Cl)ccc6o5)cc4)CC3)noc2c1
InChIKey: SDPWBLYTEKGWLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 505.98, ALogP 7.08, HBA 6, HBD 0, PSA 64.53, QED 0.22
Compound (SMILES): Cc1cc(-c2nc3ccccc3o2)ccc1OCCCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: MCWAVMLFDUJCCA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 1589 nM (pChEMBL 5.800000190734863)
Descriptors: MW 485.56, ALogP 6.73, HBA 6, HBD 0, PSA 64.53, QED 0.24
Compound (SMILES): COc1cc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)ccc1-c1nc2ccccc2o1
InChIKey: QLUKUUCJXHPADS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopaminergic D2 receptor in rat striatum homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 1192 nM (pChEMBL 5.920000076293945)
Descriptors: MW 501.56, ALogP 6.43, HBA 7, HBD 0, PSA 73.76, QED 0.23
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6o5)c(F)c4)CC3)noc2c1
InChIKey: SZAARPVLKHDSNR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 489.52, ALogP 6.56, HBA 6, HBD 0, PSA 64.53, QED 0.24
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4cccc(-c5nc6ccccc6o5)c4)CC3)noc2c1
InChIKey: NBVRWKVJYNXODW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 471.53, ALogP 6.42, HBA 6, HBD 0, PSA 64.53, QED 0.26
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(Cc5nc6ccccc6o5)cc4)CC3)noc2c1
InChIKey: DRXDGURYDDKZLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Displacement of [3H]-5-CT from 5-HT7 receptor in rat hypothalamus homogenates after 120 mins by liquid scintillation counting
Measurement: Ki = 18.9 nM (pChEMBL 7.71999979019165)
Descriptors: MW 485.56, ALogP 6.35, HBA 6, HBD 0, PSA 64.53, QED 0.24
Compound (SMILES): Fc1ccc2c(C3CCN(CCCCOc4ccc(-c5nc6ccccc6o5)cc4)CC3)noc2c1
InChIKey: LRQCCVWNHKQSPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 996 nM (pChEMBL 6)
Descriptors: MW 485.56, ALogP 6.81, HBA 6, HBD 0, PSA 64.53, QED 0.22
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(-c5nc6ccccc6s5)cc4)CC3)noc2c1
InChIKey: PVHCQGPPCAOZER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 1756 nM (pChEMBL 5.75)
Descriptors: MW 487.6, ALogP 6.89, HBA 6, HBD 0, PSA 51.39, QED 0.23
Compound (SMILES): Fc1ccc2c(C3CCN(CCCOc4ccc(CCc5nc6ccccc6o5)cc4)CC3)noc2c1
InChIKey: JZZWBHDXYLOBGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 31.1 nM (pChEMBL 7.510000228881836)
Descriptors: MW 499.59, ALogP 6.54, HBA 6, HBD 0, PSA 64.53, QED 0.21
Compound (SMILES): CC(c1ccc(OCCCN2CCC(c3noc4cc(F)ccc34)CC2)cc1)c1nc2ccccc2o1
InChIKey: TVMSDNWCQAGRCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat cerebral cortex homogenates after 60 mins by liquid scintillation counting
Measurement: Ki = 89.6 nM (pChEMBL 7.050000190734863)
Descriptors: MW 499.59, ALogP 6.91, HBA 6, HBD 0, PSA 64.53, QED 0.22
Compound (SMILES): CCN(CC)C(=O)Cn1c(-c2ccc(OC)cc2)cc2c(C)cc(C)cc21
InChIKey: RKBQFQARDYWAHE-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from TSPO in human HEK293T cell membranes incubated for 90 mins by competition radioligand binding assay
Measurement: Ki = 28.13 nM (pChEMBL 7.550000190734863)
Descriptors: MW 364.49, ALogP 4.8, HBA 3, HBD 0, PSA 34.47, QED 0.63
Compound (SMILES): CCN(CC)C(=O)Cn1c(-c2ccc(OC)cc2)nc2c(C)cc(C)cc21
InChIKey: SJPVZIDWKSNHDB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from wild-type human TSPO expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki = 207.6 nM (pChEMBL 6.679999828338623)
Descriptors: MW 365.48, ALogP 4.2, HBA 4, HBD 0, PSA 47.36, QED 0.66
Compound (SMILES): CCN(CC)C(=O)Cn1c(-c2ccc(OC)cc2)nc2c(C)cc(C)nc21
InChIKey: SGOGIXZBMCSNBW-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from TSPO in human HEK293T cell membranes incubated for 90 mins by competition radioligand binding assay
Measurement: Ki = 29.11 nM (pChEMBL 7.539999961853027)
Descriptors: MW 366.47, ALogP 3.59, HBA 5, HBD 0, PSA 60.25, QED 0.67
Compound (SMILES): CCN(CC)C(=O)Cn1c(-c2ccc(OC)cc2)nc2c(C)nc(C)nc21
InChIKey: ASCQLRFAPIUNIQ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from TSPO in human HEK293T cell membranes incubated for 90 mins by competition radioligand binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 367.45, ALogP 2.99, HBA 6, HBD 0, PSA 73.14, QED 0.67
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ABLBVXXQFFWRTE-GTPRAIOTSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 1452.74
Compound (SMILES): CC(=O)NC(CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: CYQSLOXDHLROCC-VRASZPPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1466.76
Compound (SMILES): CN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: CDXIWSABSXHQPA-APIUDFROSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 1332.54
Compound (SMILES): C=CCN[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RCMRBPMJEBCLQL-GOJVXQPUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1358.58
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCC2CC2)CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: CKVCQIQNFCFSBW-KWBGLVKESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 1372.61
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCCc2ccccc2)CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: QRQTUTNLNLCGEN-AFTYMDKPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 8470 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1422.67
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: CMGGMCDLCFXOSB-YZDZIJTDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 1422.62
Compound (SMILES): C[C@H](NCc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H]1CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JKUKHHJROPEKIJ-JDWXXHFVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1316.54
Compound (SMILES): C[C@H](NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H]1CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: KCZWPZBREYCSQW-PRJPWVFISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1332.54
Compound (SMILES): C[C@@H]1NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: DVYBTAMPKHEDRC-GABXCANPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1323.53
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: MSXQJJQAFQWOGH-GABXCANPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 1323.53
Compound (SMILES): C[C@H](NC(=O)C1CNC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MODCVXHJUKZBGK-GABXCANPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 2550 nM (pChEMBL 5.590000152587891)
Descriptors: MW 1323.53
Compound (SMILES): C[C@H](NC(=O)C1CNC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NCc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: PVZMHILRCCDVGI-DDMDPNMGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 1307.53
Compound (SMILES): CC1NC(=O)C[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NPCXBKMCSQEOHX-MMEIRKFDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 1422.67
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NCCCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: KDXQAKKNVBFUJK-QLDMJHMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 8260 nM (pChEMBL 5.079999923706055)
Descriptors: MW 1436.69
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NCc2ccccc2)CC(=O)NCCCC(C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(N)=O)NC1=O
InChIKey: KDXQAKKNVBFUJK-PGANAHDCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu-opioid receptor expressed in CHO cells after 90 mins by scintillation counter
Measurement: Ki = 2610 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1436.69
Compound (SMILES): Cc1cc(S(=O)(=O)N(C)[C@H](C)C(=O)NO)ccc1F
InChIKey: WVQNSSTZICUBDI-MRVPVSSYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 290.32, ALogP 0.65, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2cc(F)cc(F)c2)[C@H](C)C(=O)NO)ccc1F
InChIKey: QFBBHTFEDXRFGX-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 402.39, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(F)cc2)[C@H](C)C(=O)NO)ccc1F
InChIKey: NPTDZNRCRKQINN-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 384.4, ALogP 2.36, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccccc2F)[C@H](C)C(=O)NO)ccc1F
InChIKey: OYUGKKOFWDMSHS-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 384.4, ALogP 2.36, HBA 4, HBD 2, PSA 86.71, QED 0.59
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2c(F)cccc2F)[C@H](C)C(=O)NO)ccc1F
InChIKey: PLMOLDIQTTUUSE-LLVKDONJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 402.39, ALogP 2.5, HBA 4, HBD 2, PSA 86.71, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCOCc2ccccc2)[C@H](C)C(=O)NO)ccc1F
InChIKey: RGFHHFZJCVRFDR-OAHLLOKOSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 410.47, ALogP 2.24, HBA 5, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(CNC(=O)OC(C)(C)C)cc2)[C@H](C)C(=O)NO)ccc1F
InChIKey: HWEWMVPWRLFFHY-MRXNPFEDSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 495.57, ALogP 3.24, HBA 6, HBD 3, PSA 125.04, QED 0.38
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(CCNC(=O)OC(C)(C)C)cc2)[C@H](C)C(=O)NO)ccc1F
InChIKey: LIOQOJPTHHLYDN-QGZVFWFLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 509.6, ALogP 3.29, HBA 6, HBD 3, PSA 125.04, QED 0.35
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCCCCCCC(=O)OC(C)(C)C)[C@H](C)C(=O)NO)ccc1F
InChIKey: IQSNFHNSVGCRLU-QGZVFWFLSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 474.6, ALogP 3.7, HBA 6, HBD 2, PSA 113.01, QED 0.21
Compound (SMILES): Cc1cc(S(=O)(=O)N(C(C)C)[C@H](C)C(=O)NO)ccc1F
InChIKey: ZCAALAPBVVTEQD-SNVBAGLBSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.37, ALogP 1.43, HBA 4, HBD 2, PSA 86.71, QED 0.63
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(N)cc2)[C@H](C)C(=O)NO)ccc1F
InChIKey: YYFYGHZQHNQWLC-GFCCVEGCSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 381.43, ALogP 1.8, HBA 5, HBD 3, PSA 112.73, QED 0.4
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2cccc(CN)c2)[C@H](C)C(=O)NO)ccc1F.Cl
InChIKey: CPYWSWQPPKXCCI-BTQNPOSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 395.46, ALogP 1.68, HBA 5, HBD 3, PSA 112.73, QED 0.49
Compound (SMILES): Cc1cc(S(=O)(=O)N(Cc2ccc(CCN)cc2)[C@H](C)C(=O)NO)ccc1F.Cl
InChIKey: OLTCLZXRXWHNIE-PFEQFJNWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 409.48, ALogP 1.72, HBA 5, HBD 3, PSA 112.73, QED 0.45
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCCCCCN)[C@H](C)C(=O)NO)ccc1F.Cl
InChIKey: SXUMWYXTEPKUSO-BTQNPOSSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 375.47, ALogP 1.54, HBA 5, HBD 3, PSA 112.73, QED 0.33
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCCCCN)[C@H](C)C(=O)NO)ccc1F.O=C(O)C(F)(F)F
InChIKey: ACRUJKUSBGZICI-UTONKHPSSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 361.44, ALogP 1.15, HBA 5, HBD 3, PSA 112.73, QED 0.35
Compound (SMILES): Cc1cc(S(=O)(=O)N(CCCCN)[C@H](C)C(=O)NO)ccc1F.O=C(O)C(F)(F)F
InChIKey: XFKPUNRSJDBWLA-RFVHGSKJSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 347.41, ALogP 0.76, HBA 5, HBD 3, PSA 112.73, QED 0.36