lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN[C@H](C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-MRVPVSSYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat brain cortical membrane after 3 hrs
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CN[C@@H](C)Cc1ccc2c(c1)OCO2
InChIKey: SHXWCVYOXRDMCX-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from alpha4beta2 nAChR in Sprague-Dawley rat brain cortical membrane after 3 hrs
Measurement: Ki = 8210 nM (pChEMBL 5.090000152587891)
Descriptors: MW 193.25, ALogP 1.57, HBA 3, HBD 1, PSA 30.49, QED 0.79
Compound (SMILES): CC(C)(c1ccccc1)c1ccc(O)cc1
InChIKey: QBDSZLJBMIMQRS-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of full length Escherichia coli DNA gyrase ATPase activity measured for 20 mins by lactate dehydrogenase assay
Measurement: IC50 = 390000 nM (pChEMBL 3.4100000858306885)
Descriptors: MW 212.29, ALogP 3.72, HBA 1, HBD 1, PSA 20.23, QED 0.8
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(/C=C/CN3CCC(C(F)(F)F)CC3)cc2C1
InChIKey: NKHUILHBYOOZDF-NCOIWELASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 551.6, ALogP 4.55, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): O=S(=O)(N[C@H]1[C@@H]2CC[C@H]1Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: DIGSRNGZVYWJEK-HALDLXJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.92, ALogP 3.87, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(/C=C/CN3CCC(C(F)(F)F)CC3)cc2C1
InChIKey: NKHUILHBYOOZDF-NCOIWELASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 551.6, ALogP 4.55, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): O=S(=O)(N[C@H]1[C@@H]2CC[C@H]1Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: DIGSRNGZVYWJEK-HALDLXJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.92, ALogP 3.87, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(/C=C/CN3CCC(C(F)(F)F)CC3)cc2C1
InChIKey: NKHUILHBYOOZDF-NCOIWELASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 551.6, ALogP 4.55, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): O=S(=O)(N[C@H]1[C@@H]2CC[C@H]1Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: DIGSRNGZVYWJEK-HALDLXJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.92, ALogP 3.87, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): O=S1(=O)N[C@@]2(CN1CC(F)(F)F)[C@@H]1CC[C@H]2Cc2ccc(/C=C/CN3CCC(C(F)(F)F)CC3)cc2C1
InChIKey: NKHUILHBYOOZDF-NCOIWELASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase in human SH-SY5Y cells by HTRF assay
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 551.6, ALogP 4.55, HBA 3, HBD 1, PSA 52.65, QED 0.56
Compound (SMILES): O=S(=O)(N[C@H]1[C@@H]2CC[C@H]1Cc1ccccc1C2)c1ccc(Cl)s1
InChIKey: DIGSRNGZVYWJEK-HALDLXJZSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated amyloid beta (1 to 40) production in human SH-SY5Y cells
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 367.92, ALogP 3.87, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C
InChIKey: GXCHQFWNFMZMSC-ZLNRFVROSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human estrogen receptor beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 392.47, ALogP 4.99, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C#N)cc1)c1ccc2c(c1)n(-c1cccc(Cl)c1)c(=O)n2C
InChIKey: LEDPJHJPZLJOPR-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of Ras processing in H-ras transformed NIH3T3 cells
Measurement: EC50 = 18.1 nM (pChEMBL 7.739999771118164)
Descriptors: MW 469.93, ALogP 3.87, HBA 7, HBD 1, PSA 88.77, QED 0.43
Compound (SMILES): Cc1ccc2occ(/C=N/CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: BGXHDIGHXCGJJR-SRZZPIQSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 370.43, ALogP 2.41, HBA 5, HBD 1, PSA 102.73, QED 0.7
Compound (SMILES): C[C@H](NO[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: ZFPOHQZULQBQCU-YIBJGCDOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 533.63, ALogP 1.07, HBA 7, HBD 6, PSA 168.8, QED 0.13
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNO[C@@H](N)Cc1ccc(O)cc1
InChIKey: XCQOZNFJBFIBJT-CCDWMCETSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.6, ALogP 0.68, HBA 7, HBD 6, PSA 168.8, QED 0.13
Compound (SMILES): COc1ccc2c(c1)[C@H]1O[C@H](CN(C)C)C[C@H]1c1ccccc1O2
InChIKey: WTOLUTWFGQZSLB-UVFQYZLESA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity against 5-hydroxytryptamine 2A receptor using [125I]R91150 as radioligand expressed in L929 cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 325.41, ALogP 3.98, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)[C@@H]2O
InChIKey: IJQVCFYGSGMSPC-RSXGOPAZSA-N
Target: Prostacyclin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43119
Assay: Displacement of [3H]iloprost from human Prostanoid IP receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.49, ALogP 3.84, HBA 6, HBD 3, PSA 116.53, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(C(F)(F)F)cc1/N=C/c1coc2ccccc2c1=O
InChIKey: AKQUBCFUPRIFED-HCGXMYGOSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 475.43, ALogP 1.86, HBA 7, HBD 2, PSA 162.89, QED 0.55
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3ccccn3)sc2-n2cncn2)c1
InChIKey: SVYGARKLCHDCRO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from human adenosine A2a receptors transfected in HEK 293 cells
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 345.39, ALogP 3.4, HBA 8, HBD 1, PSA 92.31, QED 0.61
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCN(C(=O)[C@@H](N)Cc2ccc(O)cc2)C1
InChIKey: VABTXWAPWIRUJW-DALQOBCZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain membrane
Measurement: Ki = 8360 nM (pChEMBL 5.079999923706055)
Descriptors: MW 571.68, ALogP 1.05, HBA 6, HBD 5, PSA 167.85, QED 0.22
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NO[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IANRMQCFXJXRGR-LAJGZZDBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.67, ALogP 1.56, HBA 7, HBD 5, PSA 160.01, QED 0.2
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NO[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: IANRMQCFXJXRGR-YVHASNINSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]DPDPE binding to Opioid receptor delta 1 of rat brain membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 559.67, ALogP 1.56, HBA 7, HBD 5, PSA 160.01, QED 0.2
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: UZJAIYJXBYWENR-AREMUKBSSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP3 receptor
Measurement: Ki = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 447.49, ALogP 4.34, HBA 5, HBD 2, PSA 96.3, QED 0.56
Compound (SMILES): Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: LBYPGUINQFECHD-DJKKODMXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human carbonic anhydrase II
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 342.38, ALogP 2.5, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)sc23)c(Cl)cc1Cl
InChIKey: IBRPSHUYWHRYQA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in cell assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 539.49, ALogP 6.04, HBA 8, HBD 1, PSA 77.31, QED 0.32
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCN(C)CC5)n4)sc23)c(Cl)cc1Cl
InChIKey: BMWQPEVACLMQMF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in cell assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 539.49, ALogP 6.04, HBA 8, HBD 1, PSA 77.31, QED 0.32
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(C#CCN4CCN(C)CC4)sc23)c(Cl)cc1Cl
InChIKey: KRYWCAKCQBTPAQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in cell assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 486.43, ALogP 4.83, HBA 7, HBD 1, PSA 64.42, QED 0.53
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN(C)C)cn4)sc23)c(Cl)cc1Cl
InChIKey: IEUVTJFNMJRWTB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in cell assay
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 484.41, ALogP 6.35, HBA 7, HBD 1, PSA 74.07, QED 0.34
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(C(=O)N5CCN(C)CC5)cn4)sc23)c(Cl)cc1Cl
InChIKey: UDNIACWGTACNNL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in cell assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 553.48, ALogP 5.68, HBA 8, HBD 1, PSA 94.38, QED 0.34
Compound (SMILES): CN1CCN(Cc2ccc(-c3cc4ncc(C#N)c(Nc5ccc(Cl)cc5Cl)c4s3)nc2)CC1
InChIKey: SLKOIIGXDPIYBW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in cell assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 509.47, ALogP 6.03, HBA 7, HBD 1, PSA 68.08, QED 0.35
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4cccc(CN5CCN(C)CC5)c4)sc23)c(Cl)cc1Cl
InChIKey: LKFMKDARNQZUTE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in cell assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 538.5, ALogP 6.64, HBA 7, HBD 1, PSA 64.42, QED 0.3
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4coc(CN5CCNCC5)c4)sc23)c(Cl)cc1Cl
InChIKey: DCXNWCZVTCHZKT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in cell assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 514.44, ALogP 5.89, HBA 8, HBD 2, PSA 86.35, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCNCC5)o4)sc23)c(Cl)cc1Cl
InChIKey: NRANMEFBUPPCCB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in cell assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 514.44, ALogP 5.89, HBA 8, HBD 2, PSA 86.35, QED 0.33
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4csc(CN5CCN(C)CC5)n4)sc23)c(Cl)cc1Cl
InChIKey: CUYJWANCDXJKDA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against non-receptor tyrosine kinase Src in cell assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 545.52, ALogP 6.1, HBA 9, HBD 1, PSA 77.31, QED 0.31
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Nc3cccc(Br)c3)c3ccccc23)cc1
InChIKey: PPOXITLESUUUPJ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of Vascular endothelial growth factor receptor 2 kinase phosphorylation of pGAT-biotin peptide
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.28, ALogP 4.9, HBA 4, HBD 2, PSA 80.9, QED 0.49
Compound (SMILES): COc1ccc(Nc2nnc(-c3ccc(C(N)=O)cc3)c3ccccc23)cc1
InChIKey: YNGLJWLACMDBOD-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 370.41, ALogP 4.15, HBA 5, HBD 2, PSA 90.13, QED 0.55
Compound (SMILES): NC(=O)c1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1
InChIKey: CPOUJZWZCROKKO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 25900 nM (pChEMBL 4.590000152587891)
Descriptors: MW 419.47, ALogP 2.79, HBA 6, HBD 3, PSA 141.06, QED 0.45
Compound (SMILES): O=C(NCCO)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIKey: VJYIHZYIBQTDLP-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 484.89, ALogP 4.93, HBA 6, HBD 3, PSA 96.37, QED 0.31
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: GVLVIZRBGRSLTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 332.36, ALogP 3.1, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): COc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1
InChIKey: KOMXYPUCIGOTMK-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 362.22, ALogP 4.18, HBA 6, HBD 2, PSA 85.95, QED 0.72
Compound (SMILES): CCOc1ccc(Cl)cc1-c1nc(N)nc(Nc2ccc(Cl)cc2)n1
InChIKey: OLBWJBMIMUGGOB-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 376.25, ALogP 4.57, HBA 6, HBD 2, PSA 85.95, QED 0.68
Compound (SMILES): COc1ccc(Cl)cc1-c1cc(Nc2ccc(C)cc2)cc(N)n1
InChIKey: QSMVFZGULYFTSF-UHFFFAOYSA-N
Target: 1-acyl-sn-glycerol-3-phosphate acyltransferase beta (SINGLE PROTEIN), Homo sapiens
UniProt: O15120
Assay: Inhibitory activity against Lysophosphatidic acid acyltransferase-beta enzyme over-expressed in Sf9 insect cell membrane
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 339.83, ALogP 5.04, HBA 4, HBD 2, PSA 60.17, QED 0.7
Compound (SMILES): CCN1[C@H](C)CN(c2cc3c(cc2OC)CCN3C(=O)c2ccc(-c3cccc(C)n3)c3ccccc23)C[C@@H]1C
InChIKey: QKCBSVCHRGFMBU-PSWAGMNNSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.7, ALogP 6.34, HBA 5, HBD 0, PSA 48.91, QED 0.3
Compound (SMILES): CCCN1[C@H](C)CN(c2cc3c(cc2OC)CCN3C(=O)c2ccc(-c3cccc(C)n3)c3ccccc23)C[C@@H]1C
InChIKey: ZWKRKMCSEOLRAV-PLQXJYEYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 548.73, ALogP 6.73, HBA 5, HBD 0, PSA 48.91, QED 0.27
Compound (SMILES): COc1cc2c(cc1N1CCN(C)CC1)N(C(=O)Nc1cccc(Cl)c1Cl)CC2
InChIKey: DJTDQOVOQOPRSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.36, ALogP 4.35, HBA 4, HBD 1, PSA 48.05, QED 0.78
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Nc1cccc(Cl)c1Cl)CC2
InChIKey: QVSCAPWRKYDFIQ-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 463.41, ALogP 5.13, HBA 4, HBD 1, PSA 48.05, QED 0.69
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)c1cccc(Cl)c1Cl)CC2
InChIKey: KDIHCTYKLWEQQU-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 448.39, ALogP 4.73, HBA 4, HBD 0, PSA 36.02, QED 0.68
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)c1cccc(Cl)c1)CC2
InChIKey: HINHZLXQRNBPOF-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.95, ALogP 4.08, HBA 4, HBD 0, PSA 36.02, QED 0.76
Compound (SMILES): COc1cc2c(cc1N1CCN(C)CC1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2
InChIKey: VRZFVFUNXILBIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 492.62, ALogP 5.17, HBA 5, HBD 0, PSA 48.91, QED 0.39
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2
InChIKey: MVOJJKZIKGYDLT-ZRZAMGCNSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 520.68, ALogP 5.95, HBA 5, HBD 0, PSA 48.91, QED 0.33
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2
InChIKey: VTQSIRZSABRYHH-SZPZYZBQSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 506.65, ALogP 5.61, HBA 5, HBD 1, PSA 57.7, QED 0.39
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc(Cl)c1F)CC2
InChIKey: UEBSDSYSHPUUBY-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 445.97, ALogP 4.15, HBA 4, HBD 0, PSA 36.02, QED 0.71
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc(F)c1C(F)(F)F)CC2
InChIKey: LENSCARMPJQNHV-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.52, ALogP 4.51, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Nc1cccc(C(F)(F)F)c1F)CC2
InChIKey: FNAMOYCZOLUALI-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 480.51, ALogP 4.98, HBA 4, HBD 1, PSA 48.05, QED 0.63
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Nc1cccc(C(F)(F)F)c1Cl)CC2
InChIKey: XFKUPJILUUYZFO-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 496.96, ALogP 5.49, HBA 4, HBD 1, PSA 48.05, QED 0.61
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Oc1cccc(C(F)(F)F)c1F)CC2
InChIKey: WDHCYJJLJDGDGA-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 481.49, ALogP 4.94, HBA 5, HBD 0, PSA 45.25, QED 0.58
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Oc1cccc(C(F)(F)F)c1Cl)CC2
InChIKey: LPIHTSLSRSLMCN-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 497.95, ALogP 5.46, HBA 5, HBD 0, PSA 45.25, QED 0.56
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)c1ccc(-c3ccccc3C)cc1)CC2
InChIKey: LISCDVLHPJIZGO-SZPZYZBQSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 469.63, ALogP 5.4, HBA 4, HBD 0, PSA 36.02, QED 0.51
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(C(C)=O)cc3C)cc1)CC2
InChIKey: BSJHTYPPLODIKY-OYRHEFFESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 497.64, ALogP 5.26, HBA 5, HBD 1, PSA 61.88, QED 0.49
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Cc1cccc(C(F)(F)F)c1F)CC2
InChIKey: KCKUPSFGTHKWRY-IYBDPMFKSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 479.52, ALogP 4.51, HBA 4, HBD 0, PSA 36.02, QED 0.6
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Nc1cccc(Cl)c1F)CC2
InChIKey: VJHAAOFTCZHNAY-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.95, ALogP 4.61, HBA 4, HBD 1, PSA 48.05, QED 0.75
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3cc(C)ncc3C)cc1)CC2
InChIKey: HEXHVFLXNKXXDE-OYRHEFFESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 470.62, ALogP 4.76, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2
InChIKey: NIWNFKULYGXYCB-SZPZYZBQSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 551.69, ALogP 5.76, HBA 7, HBD 0, PSA 74.94, QED 0.31
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(-c4noc(C)n4)cc3C)cc1)CC2
InChIKey: QNLSCNDZNSALTM-OYRHEFFESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 537.66, ALogP 5.42, HBA 7, HBD 1, PSA 83.73, QED 0.36
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(N4CCCC4=O)nc3C)cc1)CC2
InChIKey: DHWXJBQISUPOGI-OYRHEFFESA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 539.68, ALogP 4.58, HBA 6, HBD 1, PSA 78.01, QED 0.51
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3ccc(-c4ncccn4)cc3C)cc1)CC2
InChIKey: MYNNKOFZCVIYKH-ZRZAMGCNSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 533.68, ALogP 5.52, HBA 6, HBD 1, PSA 70.59, QED 0.36
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: UHBHXSDKGLPPGO-HTDHLNIYSA-N
Target: Chitinase C1 (SINGLE PROTEIN), Serratia marcescens
UniProt: Q700B8
Assay: Displacement of 4-methylumbelliferydiacetyl-chitobiose from Serratia marcescens ChiC
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 675.7, ALogP -2.79, HBA 9, HBD 10, PSA 288.32, QED 0.08
Compound (SMILES): c1ccc(-c2cnc3c(c2)C[C@@]2(CN4CCC2CC4)O3)cc1
InChIKey: GIRLVGYIIVFTLI-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to human alpha7 nAChR
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 292.38, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): COc1ccccc1COCCCOc1ccc(N2C(=O)CNC[C@@H]2COCc2cccnc2)cc1
InChIKey: WPYDZJMOARSIDS-RUZDIDTESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin in buffer
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 491.59, ALogP 3.6, HBA 7, HBD 1, PSA 82.15, QED 0.37
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)NCCN1CCCCC1)Cc1ccc(Cl)cc1
InChIKey: IFYSHYSCLCXIBE-GTCGAKFVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity towards tachykinin receptor 2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 590.01, ALogP 6.22, HBA 3, HBD 1, PSA 52.65, QED 0.28
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc2ccccc2s1
InChIKey: SSOHJAKQLOENEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Inhibition of human 5HT3R
Measurement: Ki = 49.8 nM (pChEMBL 7.300000190734863)
Descriptors: MW 286.4, ALogP 2.73, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(C)C[C@H](NC(c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VPRPGHWVFIVNRD-LSLKUGRBSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B from human
Measurement: IC50 = 3353 nM (pChEMBL 5.46999979019165)
Descriptors: MW 406.25, ALogP 3.7, HBA 3, HBD 2, PSA 64.92, QED 0.68
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RSIVRPBUNKODPD-ZEQRLZLVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L from human
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 487.57, ALogP 4.01, HBA 5, HBD 3, PSA 80.19, QED 0.47
Compound (SMILES): CC(C)CC(NC(c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RSIVRPBUNKODPD-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B from human
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 487.57, ALogP 4.01, HBA 5, HBD 3, PSA 80.19, QED 0.47
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(Cc3ccccc3)CC(C)(C)c3ccccc3)cc12
InChIKey: DXVZGTRLQAZISS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 456.54, ALogP 4.78, HBA 5, HBD 2, PSA 92.43, QED 0.42
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc2c1OCO2
InChIKey: AXQQFUIYRITDQF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 338.32, ALogP 2.35, HBA 7, HBD 2, PSA 106.96, QED 0.87
Compound (SMILES): CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: OMIMAFBBRNJDDU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 435.56, ALogP 5.36, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1)c1ccccc1
InChIKey: HQVKFEYATUGVGI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 415.49, ALogP 4.55, HBA 4, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(Cc3ccccc3)CC(C)(C)c3cc(F)ccc3O)cc12
InChIKey: MHWZNBBELRMCAO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 490.53, ALogP 4.62, HBA 6, HBD 3, PSA 112.66, QED 0.35
Compound (SMILES): CC(C)(CC(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: LKQJUECNABLWPW-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 413.52, ALogP 5.52, HBA 3, HBD 1, PSA 55.4, QED 0.52
Compound (SMILES): CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: OZBSREXZWADXQE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 429.52, ALogP 4.64, HBA 4, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): CC(C)(CC(O)(CCc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: CTRKFGYVXQHNDJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 443.54, ALogP 5.03, HBA 4, HBD 2, PSA 75.63, QED 0.48
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1ccc2c(c1)COC2=O)Cc1ccccc1
InChIKey: QQFIDVOPZHXZPF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.55, ALogP 5.26, HBA 5, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O
InChIKey: GGQRUDKBZGUEAN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 477.53, ALogP 4.78, HBA 5, HBD 2, PSA 84.86, QED 0.46
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)C(N)=O
InChIKey: UILYPHAKDBTKQV-UFYCRDLUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition constant against protein-tyrosine phosphatase 1B by PNPP enzyme assay
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 486.55, ALogP -0.16, HBA 6, HBD 4, PSA 164.53, QED 0.38
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: DCVWYSMRLGKIJB-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CC(O)(CC(C)(C)c2ccccc2)C(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIKey: XVYWAUINFAXEKA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 485.62, ALogP 5.93, HBA 4, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): CC(C)(CC(O)(Cc1ccc(-c2ccccc2)cc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: BVSCKUSMKCQTFI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 505.61, ALogP 6.3, HBA 4, HBD 2, PSA 75.63, QED 0.28
Compound (SMILES): CC(C)(CC(O)(Cc1ccc2ccccc2c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: UKLYTFISJSJGSO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 479.58, ALogP 5.79, HBA 4, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccccc2C(=O)O)c1F
InChIKey: DUZHOJGEINDSQU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 399.35, ALogP 4.24, HBA 5, HBD 3, PSA 118.52, QED 0.42
Compound (SMILES): CC(C)(CC(O)(Cc1ccccc1O)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: PZTMIXXVWUCYIR-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 445.51, ALogP 4.34, HBA 5, HBD 3, PSA 95.86, QED 0.47
Compound (SMILES): N#Cc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: BRNSTMOAGOETDI-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 230.27, ALogP 3.77, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1Br
InChIKey: ZVOWEWSHEFYCIY-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 314.18, ALogP 4.67, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccccc2C(=O)O)c1F
InChIKey: BUZNVJZUYOBGFM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 532.55, ALogP 6.36, HBA 6, HBD 4, PSA 130.55, QED 0.13
Compound (SMILES): C[C@H](CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccccc2C(=O)O)c1F
InChIKey: BUZNVJZUYOBGFM-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 532.55, ALogP 6.36, HBA 6, HBD 4, PSA 130.55, QED 0.13
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: MJSXZJITRXAMNL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 574.63, ALogP 7.48, HBA 6, HBD 4, PSA 130.55, QED 0.1
Compound (SMILES): Oc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: MDXMZUQFVFTPDO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): Cc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: ZWPUSUVJSWLAIB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 546.57, ALogP 6.67, HBA 6, HBD 4, PSA 130.55, QED 0.12
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(C)(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: ORLUTPZFCAVWRF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 588.66, ALogP 7.66, HBA 6, HBD 4, PSA 130.55, QED 0.1
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: PZKOEVMQSIIXBX-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 547.56, ALogP 5.94, HBA 7, HBD 5, PSA 156.57, QED 0.09
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: LKWJZYANXRMNDY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 575.62, ALogP 6.43, HBA 7, HBD 4, PSA 133.79, QED 0.11
Compound (SMILES): CCN(CC)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: WCZMVMOGJTXXSE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 603.67, ALogP 7.21, HBA 7, HBD 4, PSA 133.79, QED 0.09
Compound (SMILES): CNc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: ZUPGFALOXBNQDG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 561.59, ALogP 6.4, HBA 7, HBD 5, PSA 142.58, QED 0.1
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(O)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: RKAZLUJVTMWGFR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 548.55, ALogP 6.07, HBA 7, HBD 5, PSA 150.78, QED 0.11
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(OC(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: XBTZPGVJYAAGSD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 590.63, ALogP 7.15, HBA 7, HBD 4, PSA 139.78, QED 0.1
Compound (SMILES): CCCOc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: RMNRSRIJBIVREN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 590.63, ALogP 7.15, HBA 7, HBD 4, PSA 139.78, QED 0.09
Compound (SMILES): CC(C)(CC(O)(Cc1cccc(O)c1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: IHUHWAUMFFURSJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity towards progesterone receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 445.52, ALogP 4.34, HBA 5, HBD 3, PSA 95.86, QED 0.47
Compound (SMILES): CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: FIVYCSWOCXEWSE-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory activity against cathepsin B from human
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 466.61, ALogP 2.63, HBA 7, HBD 2, PSA 101.36, QED 0.63
Compound (SMILES): Brc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: MAIJPIYXFRLIEK-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressed in fission yeast, incubated with [14C]deoxycorticosterone
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 284.16, ALogP 4.66, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CCOc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: OHZOTTQXYRGNCI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 576.6, ALogP 6.76, HBA 7, HBD 4, PSA 139.78, QED 0.1
Compound (SMILES): COc1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: AFUYUWPYIKCQHO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 562.57, ALogP 6.37, HBA 7, HBD 4, PSA 139.78, QED 0.12
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(-c3ccccc3)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: ORKUICKSKHTSKN-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 608.65, ALogP 8.03, HBA 6, HBD 4, PSA 130.55, QED 0.08
Compound (SMILES): COc1cccc(CNC(=O)c2ccc(Oc3nc(Oc4cccc(C(=N)N)c4)c(F)c(NC(C)CCc4ccccc4)c3F)c(C(=O)O)c2)c1.O=C(O)C(F)(F)F
InChIKey: UZDSHHOJEZSORT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 695.72, ALogP 7.3, HBA 8, HBD 5, PSA 168.88, QED 0.06
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NCc3cccc(O)c3)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: FQLIKMPSGYHVEA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 681.7, ALogP 7, HBA 8, HBD 6, PSA 179.88, QED 0.05
Compound (SMILES): CC(C)CNC(=O)c1ccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(NC(C)CCc3ccccc3)c2F)c(C(=O)O)c1.O=C(O)C(F)(F)F
InChIKey: ZCNCVJKZFRKREU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 631.68, ALogP 6.75, HBA 7, HBD 5, PSA 159.65, QED 0.08
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(C(=O)NC(C)C(C)(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: OYSVUPDIORPOHP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human coagulation factor Xa
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 659.73, ALogP 7.52, HBA 7, HBD 5, PSA 159.65, QED 0.07