lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c(C)c(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: RKNMDWYQIVLKAB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor beta after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 20.3 nM (pChEMBL 7.690000057220459)
Descriptors: MW 371.43, ALogP 4.65, HBA 4, HBD 3, PSA 95.86, QED 0.64
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2
InChIKey: DJHXUFXPDYXOPH-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor beta after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 383.44, ALogP 4.52, HBA 4, HBD 3, PSA 95.86, QED 0.64
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)c3c2CCC3)ccc1O
InChIKey: LMEVODFUJDFMGQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor beta after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.31, ALogP 4.97, HBA 4, HBD 3, PSA 95.86, QED 0.54
Compound (SMILES): CC(C)c1cc(Oc2c(Br)cc(NC(=O)CC(=O)O)c3c2CCCC3)ccc1O
InChIKey: GZEXEJKRKKWNSD-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor beta after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 462.34, ALogP 5.36, HBA 4, HBD 3, PSA 95.86, QED 0.5
Compound (SMILES): Cc1cc(NC(=O)C(=O)O)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2
InChIKey: DOZADTKWJRWWHA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor beta after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 2.59 nM (pChEMBL 8.59000015258789)
Descriptors: MW 369.42, ALogP 4.13, HBA 4, HBD 3, PSA 95.86, QED 0.7
Compound (SMILES): Cc1cc(C(=O)NCC(=O)O)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2
InChIKey: BWPGMDHCTINHBA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor beta after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 383.44, ALogP 3.92, HBA 4, HBD 3, PSA 95.86, QED 0.7
Compound (SMILES): Cc1cc(NS(=O)(=O)CC(=O)O)c2c(c1Oc1ccc(O)c(C(C)C)c1)CCC2
InChIKey: INVAEJCVXVGXIA-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor beta after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 419.5, ALogP 3.93, HBA 5, HBD 3, PSA 112.93, QED 0.63
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1Cc1ccc(O)c(C(C)C)c1)CCC2
InChIKey: OBCTYXFEJVMWDM-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor beta after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 381.47, ALogP 4.32, HBA 3, HBD 3, PSA 86.63, QED 0.65
Compound (SMILES): Cc1cc(NC(=O)CC(=O)O)c2c(c1C(=O)c1ccc(O)c(C(C)C)c1)CCC2
InChIKey: UDQDXKDOEXMVNK-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Displacement of [125I]T3 from human recombinant thyroid harmone receptor beta after 16 to 48 hrs by gamma-ray detection
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 395.46, ALogP 3.96, HBA 4, HBD 3, PSA 103.7, QED 0.51
Compound (SMILES): CCCCCCCCCCCCCOC(=O)CN
InChIKey: DCJBZGHUKSZLLX-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Wistar/ST rat lung NAAA assessed as conversion of [14C]PEA to [14C]palmitic acid after 20 mins
Measurement: IC50 = 11800 nM (pChEMBL 4.929999828338623)
Descriptors: MW 257.42, ALogP 3.8, HBA 3, HBD 1, PSA 52.32, QED 0.4
Compound (SMILES): O=C(NCCc1ccccc1)[C@H]1CNC[C@H]1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: SQQVCLMJPULEPM-ATTQYFOMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 420.56, ALogP 1.57, HBA 4, HBD 3, PSA 73.47, QED 0.61
Compound (SMILES): O=C(NCCCc1ccccc1)[C@H]1CNC[C@H]1C(=O)NCc1ccc(C(F)(F)F)cc1
InChIKey: ROTMAUVWXJXWRA-VQTJNVASSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 433.47, ALogP 2.91, HBA 3, HBD 3, PSA 70.23, QED 0.56
Compound (SMILES): O=C(CNC(=O)[C@H]1CNC[C@H]1C(=O)NCCc1c[nH]c2ccccc12)c1ccccc1
InChIKey: UOJQOWWZQUHNJY-UXHICEINSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 418.5, ALogP 1.66, HBA 4, HBD 4, PSA 103.09, QED 0.42
Compound (SMILES): O=C(NCc1ccccc1)[C@H]1CNC[C@H]1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: ZZFREVSNNRRERK-UXHICEINSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 390.49, ALogP 1.98, HBA 3, HBD 4, PSA 86.02, QED 0.5
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CNC[C@H]1C(=O)NCc1ccccc1
InChIKey: ACFLFTASFIWDPS-QZTJIDSGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 337.42, ALogP 1.45, HBA 3, HBD 3, PSA 70.23, QED 0.75
Compound (SMILES): O=C(NCCc1ccccc1)[C@@H]1CNC[C@H]1C(=O)NCc1ccccc1
InChIKey: FTHUUNUFKOJOCO-RTBURBONSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 351.45, ALogP 1.5, HBA 3, HBD 3, PSA 70.23, QED 0.71
Compound (SMILES): NCCNC(=O)[C@@H]1CNC[C@H]1C(=O)NC(=O)c1ccccc1
InChIKey: UWSNZDNGEIRYLW-VXGBXAGGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 304.35, ALogP -1.15, HBA 5, HBD 4, PSA 113.32, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)[C@@H]1CNC[C@H]1C(=O)Nc1cccc(-c2ccccc2)c1
InChIKey: DEBBKQGGUOMJOS-DHIUTWEWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 399.49, ALogP 3.44, HBA 3, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): O=C(NCCc1cccc(F)c1)[C@H]1CN(CC2CC2)C[C@H]1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: MKWJCYSIYRKPIL-GDRMZMBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 492.64, ALogP 2.83, HBA 4, HBD 2, PSA 64.68, QED 0.54
Compound (SMILES): O=C(NCCc1cccc(Cl)c1)[C@H]1CN(CC2CC2)C[C@H]1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: PTGMBGNWULMODB-GDRMZMBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 509.09, ALogP 3.35, HBA 4, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1)[C@H]1CN(CC2CC2)C[C@H]1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: UQJBGEOAAMLJGW-GDRMZMBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 509.09, ALogP 3.35, HBA 4, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)[C@H]1CN(CC2CC2)C[C@H]1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: QPSPPWIGIBPKIQ-XBCLTQTASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 543.54, ALogP 4, HBA 4, HBD 2, PSA 64.68, QED 0.48
Compound (SMILES): O=C(NCc1cccc(Cl)c1)[C@H]1CN(CC2CC2)C[C@H]1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: ACNAIGITXKGCML-XBCLTQTASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 495.07, ALogP 3.3, HBA 4, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)[C@H]1CN(CC2CC2)C[C@H]1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: VNYJYVUPAUNDON-NCPLZGKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 529.51, ALogP 3.96, HBA 4, HBD 2, PSA 64.68, QED 0.52
Compound (SMILES): O=C(NCCc1ccccc1)[C@H]1CN(CC2CC2)C[C@H]1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: MZAVFENAPFNRBM-GDRMZMBQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 474.65, ALogP 2.69, HBA 4, HBD 2, PSA 64.68, QED 0.56
Compound (SMILES): O=C(NCCc1ccccc1)[C@H]1CN(CCO)C[C@H]1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: YETSBFVOORNWTQ-NCPLZGKYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 464.61, ALogP 1.28, HBA 5, HBD 3, PSA 84.91, QED 0.49
Compound (SMILES): O=C(NCCc1ccccc1)[C@H]1CN(CCOc2ccccc2)C[C@H]1C(=O)NC1CCN(Cc2ccccc2)C1
InChIKey: SZCWHOKUMBLXDB-WTZZRBGHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDPMSH from human MC4 receptor expressed in HEK293 cells after 2 hrs by liquid scintillation counting
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 540.71, ALogP 3.36, HBA 5, HBD 2, PSA 73.91, QED 0.37
Compound (SMILES): CCOC(=O)C(=O)Nc1nc2ccc(Cl)cc2s1
InChIKey: UKASJWLVYRRBEG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli TB1 cells using p-NPP as substrate at 40 uM
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 284.72, ALogP 2.45, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCOC(=O)C(=O)Nc1nc2ccc(F)cc2s1
InChIKey: UDFXNMBUUULLGQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant GST-tagged PTP1B expressed in Escherichia coli TB1 cells using p-NPP as substrate at 40 uM
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 268.27, ALogP 1.94, HBA 5, HBD 1, PSA 68.29, QED 0.67
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GWAJYOYPXYSDHT-IOWSJCHKSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Displacement of [125I]-hCGRP from human CGRP receptor expressed in HEK293 cells
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 571.63, ALogP 3.95, HBA 5, HBD 3, PSA 103.43, QED 0.44
Compound (SMILES): O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)cc(F)c1)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: GFOFSWUKCXORBM-OUTSHDOLSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Displacement of [125I]CGRP from CGRP receptor in rat brain membrane after 3 hrs
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 558.59, ALogP 3.17, HBA 6, HBD 3, PSA 116.32, QED 0.45
Compound (SMILES): C[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: IDKKNSOZWQOAAS-KYJUHHDHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor expressed in HEK293 cells assessed as inhibition of CGRP-induced cAMP response after 5 mins relative to control
Measurement: Kd = 0.1445 nM (pChEMBL 9.84000015258789)
Descriptors: MW 572.62, ALogP 3.34, HBA 6, HBD 3, PSA 116.32, QED 0.44
Compound (SMILES): O=C(CN1C(=O)C2(CCCC2)NC[C@H]1c1cc(F)c(Cl)c(F)c1)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: RFEWOLIROHKSKX-IADCTJSHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Displacement of [125I]CGRP from CGRP receptor in rat brain membrane after 3 hrs
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 593.03, ALogP 3.82, HBA 6, HBD 3, PSA 116.32, QED 0.4
Compound (SMILES): C[C@@]1(c2cc(F)c(Cl)c(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: OPTPGWMNIOROHR-KYJUHHDHSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Displacement of [125I]CGRP from CGRP receptor in rat brain membrane after 3 hrs
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 607.06, ALogP 4, HBA 6, HBD 3, PSA 116.32, QED 0.39
Compound (SMILES): CC[C@@]1(c2cc(F)cc(F)c2)CNC2(CCCC2)C(=O)N1CC(=O)Nc1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: YYIRLNHPNVBRKV-CDZUIXILSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Displacement of [125I]CGRP from CGRP receptor in rat brain membrane after 3 hrs
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 586.64, ALogP 3.73, HBA 6, HBD 3, PSA 116.32, QED 0.42
Compound (SMILES): CC(C)(C)NC(=O)NCC(=O)NO
InChIKey: UUCZOVXTPGVPPR-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 189.22, ALogP -0.41, HBA 3, HBD 4, PSA 90.46, QED 0.35
Compound (SMILES): OB1OCCc2ccccc21
InChIKey: CKEWCFGVNDVQSC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped-flow carbon dioxide hydration assay
Measurement: Ki = 3866 nM (pChEMBL 5.409999847412109)
Descriptors: MW 147.97
Compound (SMILES): CCCP(=O)(CCC)c1ccc(Nc2nc(C(C)C)nc3c2ncn3CC)cc1
InChIKey: IIUGERPRLAWKBU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 413.51, ALogP 5.52, HBA 6, HBD 1, PSA 72.7, QED 0.47
Compound (SMILES): CCCCP(=O)(CCCC)c1ccc(Nc2nc(C(C)C)nc3c2ncn3CC)cc1
InChIKey: DBBOFLIPWGGGQU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 441.56, ALogP 6.3, HBA 6, HBD 1, PSA 72.7, QED 0.35
Compound (SMILES): CCn1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(C(C)C)nc21
InChIKey: RGSNAGUJMFRKHI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 357.4, ALogP 3.96, HBA 6, HBD 1, PSA 72.7, QED 0.7
Compound (SMILES): CCn1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(NC3CCOCC3)nc21
InChIKey: UNBGNPLZNHTOSB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 41.2 nM (pChEMBL 7.380000114440918)
Descriptors: MW 414.45, ALogP 3.43, HBA 8, HBD 2, PSA 93.96, QED 0.6
Compound (SMILES): Cc1cccc(C)c1/C=C/n1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(-c3ccccn3)nc21
InChIKey: CPTZQNJDJNKWHC-BMRADRMJSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 494.54, ALogP 6.12, HBA 7, HBD 1, PSA 85.59, QED 0.29
Compound (SMILES): C=Cn1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(N3CCC(CO)CC3)nc21
InChIKey: PEQXIHFKWMSQFO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 426.46, ALogP 3.13, HBA 8, HBD 2, PSA 96.17, QED 0.58
Compound (SMILES): C=Cn1cnc2c(Nc3ccc(P(C)(C)=O)cc3)nc(OC3CCOC3)nc21
InChIKey: AKGYQVDAWZFCAX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 399.39, ALogP 3.09, HBA 8, HBD 1, PSA 91.16, QED 0.64
Compound (SMILES): CCn1cnc2c(Nc3ccc(C(C)C)cc3)nc(C(C)C)nc21
InChIKey: PCQNAPHOZRFBNP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 385 nM (pChEMBL 6.420000076293945)
Descriptors: MW 323.44, ALogP 4.84, HBA 5, HBD 1, PSA 55.63, QED 0.73
Compound (SMILES): C=Cn1cnc2c(Nc3ccc(P(C)(C)=O)cc3)ncnc21
InChIKey: IQPQNNYSRZGPET-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 313.3, ALogP 2.92, HBA 6, HBD 1, PSA 72.7, QED 0.75
Compound (SMILES): C#Cc1cccc(CN(C(C)=O)c2cc(-c3nnn[nH]3)ccc2F)c1
InChIKey: JEFLDLJPFDQKQH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.34, ALogP 2.54, HBA 4, HBD 1, PSA 74.77, QED 0.74
Compound (SMILES): C#Cc1cccc(CN(C(=O)CCCC)c2cc(-c3nnn[nH]3)ccc2F)c1
InChIKey: WIPNDEXJGQRWBH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 377.42, ALogP 3.71, HBA 4, HBD 1, PSA 74.77, QED 0.64
Compound (SMILES): CCCCC(=O)N(Cc1ccc2c(c1)OCCO2)c1cc(-c2nnn[nH]2)ccc1F
InChIKey: NDCBEHPDOPPBAK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 411.44, ALogP 3.5, HBA 6, HBD 1, PSA 93.23, QED 0.64
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC)cc1)c1cccc(-c2nnn[nH]2)c1
InChIKey: NWQGBNZUYPMVQJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 365.44, ALogP 3.6, HBA 5, HBD 1, PSA 84, QED 0.66
Compound (SMILES): CCCCC(=O)N(Cc1ccc2ccccc2c1)c1cccc(-c2nnn[nH]2)c1
InChIKey: HOSDVATXIOKWNE-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 385.47, ALogP 4.74, HBA 4, HBD 1, PSA 74.77, QED 0.5
Compound (SMILES): CCCCC(=O)N(Cc1ccc2cnccc2c1)c1cccc(-c2nnn[nH]2)c1
InChIKey: XJXCHKBSUQGDFB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 386.46, ALogP 4.14, HBA 5, HBD 1, PSA 87.66, QED 0.52
Compound (SMILES): CCCCC(=O)N(Cc1cccs1)c1cccc(-c2nnn[nH]2)c1
InChIKey: BCIQVDDXUILZMK-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 341.44, ALogP 3.65, HBA 5, HBD 1, PSA 74.77, QED 0.71
Compound (SMILES): CCC(=O)N(Cc1ccccc1)c1cccc(-c2nnn[nH]2)c1
InChIKey: AFEKWGFNMVZZCJ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 307.36, ALogP 2.81, HBA 4, HBD 1, PSA 74.77, QED 0.79
Compound (SMILES): CCC(=O)N(Cc1cccc(OC)c1)c1cccc(-c2nnn[nH]2)c1
InChIKey: LFNWEFJYXLFSAO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 337.38, ALogP 2.82, HBA 5, HBD 1, PSA 84, QED 0.75
Compound (SMILES): CCC(=O)N(Cc1ccc(OC)cc1)c1cccc(-c2nnn[nH]2)c1
InChIKey: INIVRMRYEDODCQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 337.38, ALogP 2.82, HBA 5, HBD 1, PSA 84, QED 0.75
Compound (SMILES): CCCCC(=O)N(Cc1cccc(OC)c1)c1cccc(-c2nnn[nH]2)c1
InChIKey: MHLGSRJVQZRTKH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 365.44, ALogP 3.6, HBA 5, HBD 1, PSA 84, QED 0.66
Compound (SMILES): CCCCC(=O)N(Cc1cccc(OC)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: SUDIWJFRFPUTOT-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.43, ALogP 3.74, HBA 5, HBD 1, PSA 84, QED 0.64
Compound (SMILES): CCC(=O)N(Cc1cccc(OC)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: BBDSQBYQDMNAJL-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 355.37, ALogP 2.96, HBA 5, HBD 1, PSA 84, QED 0.73
Compound (SMILES): CCC(=O)N(Cc1ccc(OC)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: LJKCZUMCQHFZTF-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 355.37, ALogP 2.96, HBA 5, HBD 1, PSA 84, QED 0.73
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC)cc1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: NPGJLRARBADORQ-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.43, ALogP 3.74, HBA 5, HBD 1, PSA 84, QED 0.64
Compound (SMILES): CCCCC(=O)N(Cc1ccc(OC)cc1)c1cc(Cl)cc(-c2nnn[nH]2)c1
InChIKey: JANNAONJIXKRKO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 399.88, ALogP 4.25, HBA 5, HBD 1, PSA 84, QED 0.61
Compound (SMILES): CCC(=O)N(Cc1cccc(OC(C)C)c1)c1cc(F)cc(-c2nnn[nH]2)c1
InChIKey: NEVOHAXMHIALQM-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 383.43, ALogP 3.74, HBA 5, HBD 1, PSA 84, QED 0.67
Compound (SMILES): CCC(=O)N(Cc1ccccc1F)c1cccc(-c2nnn[nH]2)c1
InChIKey: ALQFXYZLBJMASO-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 325.35, ALogP 2.95, HBA 4, HBD 1, PSA 74.77, QED 0.78
Compound (SMILES): CCC(=O)N(Cc1cccc(F)c1)c1cccc(-c2nnn[nH]2)c1
InChIKey: DJKBIXWTZHBMGC-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 325.35, ALogP 2.95, HBA 4, HBD 1, PSA 74.77, QED 0.78
Compound (SMILES): CCC(=O)N(Cc1ccc(F)cc1)c1cccc(-c2nnn[nH]2)c1
InChIKey: IHUSVVNHVCAZIS-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.35, ALogP 2.95, HBA 4, HBD 1, PSA 74.77, QED 0.78
Compound (SMILES): CCC(=O)N(Cc1cccc(C)c1)c1cccc(-c2nnn[nH]2)c1
InChIKey: CTRYMEDIPPTXHY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 321.38, ALogP 3.12, HBA 4, HBD 1, PSA 74.77, QED 0.78
Compound (SMILES): CCCCC(=O)N(Cc1ccc2ccccc2c1)c1cc(-c2nnn[nH]2)ccc1F
InChIKey: OVYUTGPAGJXDNA-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 403.46, ALogP 4.88, HBA 4, HBD 1, PSA 74.77, QED 0.48
Compound (SMILES): CCCCC(=O)N(Cc1cc2ccccc2o1)c1cc(-c2nnn[nH]2)ccc1F
InChIKey: QDCPZLCWWDFWCI-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3HPGD2 from human CRTH2 receptor expressed in CHO cell membrane after 90 mins by scintillation proximity assay
Measurement: Ki = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 393.42, ALogP 4.48, HBA 5, HBD 1, PSA 87.91, QED 0.5
Compound (SMILES): CCCCC(C)C1=CC(=O)C2=C(O[C@]3(C)CC[C@H]4O[C@@H](C(C)(O)C(=O)O)CC[C@]4(C)[C@H]3C2)C1=O
InChIKey: YXOBNVBCJLFHEA-SBINJWCRSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of human Tdp1 using 3'-phosphate-(4-methylumbelliferone)-thymidine as substrate after 180 mins by spectrophotometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 474.59, ALogP 4.12, HBA 6, HBD 2, PSA 110.13, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCCN
InChIKey: JPZYXGPCHFZBHO-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5KTC7
Assay: Inhibition of Wistar/ST rat lung NAAA assessed as conversion of [14C]PEA to [14C]palmitic acid after 20 mins
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 227.44, ALogP 5.04, HBA 1, HBD 1, PSA 26.02, QED 0.44
Compound (SMILES): N#CCCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21
InChIKey: FBRRZHQAUQODEX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 315.38, ALogP 4.78, HBA 3, HBD 1, PSA 61.58, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)NCCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21
InChIKey: YFFJZYDSWBTDHO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 405.5, ALogP 5.39, HBA 4, HBD 2, PSA 76.12, QED 0.33
Compound (SMILES): CN(C)CCCCn1c2ccccc2c2ccc3c(C=O)c[nH]c3c21
InChIKey: VGZNWCWWERCEPK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of Pim-1 using RSRHSSYPAGT as substrate after 30 mins
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 333.44, ALogP 4.43, HBA 3, HBD 1, PSA 41.03, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)N[C@@H](CC(C)C)C(=O)NO)C(=O)NO
InChIKey: SQLBFYPBEOGVSM-UWVGGRQHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 318.37, ALogP 0.13, HBA 5, HBD 6, PSA 139.79, QED 0.28
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)NO)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: YLEMAUWUWDHKAI-HOTGVXAUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.41, ALogP 0.52, HBA 5, HBD 6, PSA 139.79, QED 0.29
Compound (SMILES): C[C@H](NC(=O)NC(C)(C)C)C(=O)NO
InChIKey: NOKJBVCPHGJAGW-YFKPBYRVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.24, ALogP -0.02, HBA 3, HBD 4, PSA 90.46, QED 0.38
Compound (SMILES): CC(C)[C@H](NC(=O)NC(C)(C)C)C(=O)NO
InChIKey: GFSLJWUVFGHVNY-ZETCQYMHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.3, ALogP 0.61, HBA 3, HBD 4, PSA 90.46, QED 0.42
Compound (SMILES): CC(C)C[C@H](NC(=O)NC(C)(C)C)C(=O)NO
InChIKey: KBGOACSKLKXACC-QMMMGPOBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.32, ALogP 1, HBA 3, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NC(C)(C)C)C(=O)NO
InChIKey: QBPSKXMYNYFUEL-YUMQZZPRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 245.32, ALogP 1, HBA 3, HBD 4, PSA 90.46, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: CWIRHWMITXKLHT-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.34, ALogP 1.2, HBA 3, HBD 4, PSA 90.46, QED 0.49
Compound (SMILES): CSCC[C@H](NC(=O)NC(C)(C)C)C(=O)NO
InChIKey: HMNXPCGYEKSOFV-ZETCQYMHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.36, ALogP 0.71, HBA 4, HBD 4, PSA 90.46, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NO
InChIKey: REYWRBIAVGFTAA-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 280.32, ALogP 1.83, HBA 4, HBD 3, PSA 87.66, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)OCCc1ccccc1)C(=O)NO
InChIKey: YTHQPOZFDPNERG-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 294.35, ALogP 1.88, HBA 4, HBD 3, PSA 87.66, QED 0.53
Compound (SMILES): O=C(CNC(=O)NCc1ccccc1)NO
InChIKey: UBELTUKKUSZEAK-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 223.23, ALogP -0.01, HBA 3, HBD 4, PSA 90.46, QED 0.43
Compound (SMILES): C[C@H](NC(=O)NCc1ccccc1)C(=O)NO
InChIKey: CFTZXPAJFQAAJD-QMMMGPOBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 237.26, ALogP 0.38, HBA 3, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)NCc1ccccc1)C(=O)NO
InChIKey: HZKBATKEYOCGAD-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 265.31, ALogP 1.02, HBA 3, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NCc1ccccc1)C(=O)NO
InChIKey: LBKYPJCBYUCLNW-JQWIXIFHSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 279.34, ALogP 1.41, HBA 3, HBD 4, PSA 90.46, QED 0.47
Compound (SMILES): O=C(NCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: GKMHOQOLPKVIEQ-HNNXBMFYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 313.36, ALogP 1.6, HBA 3, HBD 4, PSA 90.46, QED 0.48
Compound (SMILES): CSCC[C@H](NC(=O)NCc1ccccc1)C(=O)NO
InChIKey: WCDZXFCWQCZLHJ-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 297.38, ALogP 1.11, HBA 4, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): O=C(CNC(=O)NCCc1ccccc1)NO
InChIKey: FANDEZCKSVQZMH-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 237.26, ALogP 0.03, HBA 3, HBD 4, PSA 90.46, QED 0.43
Compound (SMILES): C[C@H](NC(=O)NCCc1ccccc1)C(=O)NO
InChIKey: FUFKPDYEOOZPGZ-VIFPVBQESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 251.29, ALogP 0.42, HBA 3, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)NCCc1ccccc1)C(=O)NO
InChIKey: RQEMEJWGQJWBKF-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 279.34, ALogP 1.06, HBA 3, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)NCCc1ccccc1)C(=O)NO
InChIKey: NQSWZMRCVJAUPQ-ZDUSSCGKSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 293.37, ALogP 1.45, HBA 3, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)NCCc1ccccc1)C(=O)NO
InChIKey: XELVQDCKTLCQNF-AAEUAGOBSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.37, ALogP 1.45, HBA 3, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): O=C(NCCc1ccccc1)N[C@@H](Cc1ccccc1)C(=O)NO
InChIKey: RXQISZKOIVQTHA-INIZCTEOSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 327.38, ALogP 1.64, HBA 3, HBD 4, PSA 90.46, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)NCCc1ccccc1)C(=O)NO
InChIKey: YAVDAOYFBAYJLB-LBPRGKRZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.41, ALogP 1.16, HBA 4, HBD 4, PSA 90.46, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)NC1CCCCC1)C(=O)NO
InChIKey: GVAZMECQLCHNTH-NSHDSACASA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of pig kidney APN using L-Leu-p-nitroanilide as substrate incubated for 5 mins prior to substrate addition measured after 30 mins by UV/VIS spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.36, ALogP 1.54, HBA 3, HBD 4, PSA 90.46, QED 0.45
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)Nc3ccc(Cl)cc3C)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: XQAMJUCHQIYGOK-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.09, ALogP 7.23, HBA 5, HBD 1, PSA 59.81, QED 0.28
Compound (SMILES): CC(C)(C)c1ccc(-c2nnc(SCC(=O)Nc3ccc(Cl)c(Cl)c3)n2-c2ccc(Cl)cc2)cc1
InChIKey: VABGSBACKGTJJD-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 545.92, ALogP 7.92, HBA 5, HBD 1, PSA 59.81, QED 0.25
Compound (SMILES): Cc1ccc(-n2c(SCC(=O)NCC(C)C)nnc2-c2ccc(C(C)(C)C)cc2)cc1
InChIKey: PUZKIKFWCUEOCE-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.63, ALogP 5.4, HBA 5, HBD 1, PSA 59.81, QED 0.5
Compound (SMILES): Oc1cc(OCc2ccccc2Cl)ccc1-c1[nH]nc(C(F)(F)F)c1-c1ccc(Cl)cc1
InChIKey: ABFDEAQZNBNNIL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 479.29, ALogP 7.35, HBA 3, HBD 2, PSA 58.14, QED 0.31
Compound (SMILES): COc1ccc(-c2c(C)n[nH]c2-c2ccc(OCc3c(Cl)cccc3Cl)cc2O)cc1OC
InChIKey: DZLUNIQMFXTNAG-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 485.37, ALogP 6.66, HBA 5, HBD 2, PSA 76.6, QED 0.31
Compound (SMILES): Cc1ccc2c(c1)C(=O)C1C(O2)C(=O)N(CCCOC(C)C)C1c1ccc(Cl)c(Cl)c1
InChIKey: JSJMOMMNNIAXEF-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.37, ALogP 5.26, HBA 4, HBD 0, PSA 55.84, QED 0.55
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2Cl)cc1
InChIKey: RSOFSWHYZCGXSL-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 402.97, ALogP 7.09, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Cc1ccccc1COc1ccc(-c2onc(C)c2-c2ccc(Cl)cc2)c(O)c1
InChIKey: OEYVIZBEEHPIEK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-LO expressed in Escherichia coli BL21 assessed as 5-LO product formation preincubated for 15 mins followed by addition of arachidonic acid as substrate measured after 10 mins by RP-HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 405.88, ALogP 6.56, HBA 4, HBD 1, PSA 55.49, QED 0.41
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2)cc1
InChIKey: ZHLXTYWXOGKKHW-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 368.52, ALogP 6.43, HBA 2, HBD 0, PSA 17.82, QED 0.38
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(Cl)cc2)cc1
InChIKey: JPUNBMOUKBNZAT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 402.97, ALogP 7.09, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(Br)cc2)cc1
InChIKey: XUOCLBJLWCDMFO-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 447.42, ALogP 7.2, HBA 2, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(F)cc2)cc1
InChIKey: PVANBSOAJRYZAT-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in A23187-stimulated human neutrophils assessed as 5-LO product formation preincubated for 15 mins measured after 10 mins
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 386.51, ALogP 6.57, HBA 2, HBD 0, PSA 17.82, QED 0.37