lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)Cc3ccccc3)CC2)c1
InChIKey: BABAHNGGVSLMEF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.55, ALogP 4.81, HBA 4, HBD 1, PSA 50.8, QED 0.56
Compound (SMILES): Cn1c(=O)c(C#N)c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: DKMBEYUSXSCEOR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 450.93, ALogP 3.87, HBA 7, HBD 1, PSA 79.52, QED 0.65
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKPFQTRKARZYLE-NOGCUKNYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 960.1, ALogP 1.5, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: KKPFQTRKARZYLE-YKEIYGJZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 960.1, ALogP 1.5, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YVOYRMXNVINXII-PREDZLEHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 912.06, ALogP 1.11, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): COC(=O)c1c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n(C)c1=O
InChIKey: LAIJWJGRMZCXLT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 483.95, ALogP 3.78, HBA 8, HBD 1, PSA 82.03, QED 0.55
Compound (SMILES): Cn1c(=O)c(C(=O)N2CCCC2)c(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: SRSOWXVISAPYSC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 523.03, ALogP 4.23, HBA 7, HBD 1, PSA 76.04, QED 0.54
Compound (SMILES): COc1ccccc1Oc1cccc(CN2CCC(NC(=O)C3(c4ccccc4)CCNCC3)CC2)c1
InChIKey: DWMQJCAMZAGHHZ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.66, ALogP 4.89, HBA 5, HBD 2, PSA 62.83, QED 0.46
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: HBYOIHRPSQTDLO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 504.63, ALogP 4.38, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: MIUWEXKKKWGHOC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 518.66, ALogP 4.63, HBA 6, HBD 3, PSA 103.79, QED 0.3
Compound (SMILES): C#CC(C)(C)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: ALAICNBWAOLDPL-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 514.63, ALogP 3.99, HBA 6, HBD 3, PSA 103.79, QED 0.24
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(c4ccccc4)CC3)cc2)c2ccccc2n1
InChIKey: FAKDVMIECOUVIL-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to MMP2
Measurement: Ki > 3333 nM (pChEMBL 5.4770002365112305)
Descriptors: MW 524.62, ALogP 4.79, HBA 6, HBD 3, PSA 103.79, QED 0.23
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc2n1Cc1ccccn1
InChIKey: XKVMOBBNFSXUMW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 503, ALogP 4.9, HBA 7, HBD 1, PSA 68.62, QED 0.4
Compound (SMILES): N#Cc1c(O)nc2ccc(Cl)cc2c1NC1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIKey: VWGMHCJKUIOSFN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 436.9, ALogP 4.27, HBA 7, HBD 2, PSA 90.64, QED 0.63
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(Cc4ccccc4)CC3)cc2)c2ccccc2n1
InChIKey: PACKAWWLZSBYDP-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 538.65, ALogP 4.78, HBA 6, HBD 3, PSA 103.79, QED 0.21
Compound (SMILES): Cn1c(=O)c(C#N)c(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc21
InChIKey: DRUMVTPJIGDIHS-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Binding affinity to hERG stably transfected in HEK293 cells
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 456.98, ALogP 5.29, HBA 5, HBD 1, PSA 61.06, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)C(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: OVSGONSKJHXDJO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 532.64, ALogP 4.15, HBA 6, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1CCNC1=O
InChIKey: MOFYSSKDMWISNA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 3.49, HBA 6, HBD 2, PSA 79.38, QED 0.62
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c3[nH]c(-c4ccccc4)nc3n2)cc1
InChIKey: UHWGSYGCZUMSMO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 348.41, ALogP 5.35, HBA 3, HBD 1, PSA 54.46, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)CC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: FQARNXJHFBTHOY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 546.67, ALogP 4.54, HBA 6, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): CCOc1cc(/C=C/c2cc(OC)cc(OC)c2)ccc1O
InChIKey: QLVFTUVYNJDWKN-AATRIKPKSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against human K562 cell line expressing Bcr-Abl
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 300.35, ALogP 3.98, HBA 4, HBD 1, PSA 47.92, QED 0.82
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C(C)C)[C@@H](C)C(N)=O
InChIKey: OJGQFAGYVWAAAD-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.93, ALogP 4.26, HBA 6, HBD 2, PSA 93.37, QED 0.54
Compound (SMILES): CNC(=O)[C@H]1CCCN1Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: QMGNNNRCEMYKNG-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.91, ALogP 3.88, HBA 6, HBD 2, PSA 79.38, QED 0.6
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(CCN(C)C)[C@@H](C)C(N)=O
InChIKey: AYNCWLOKRFSIND-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 474.97, ALogP 3.41, HBA 7, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](CO)C(N)=O
InChIKey: PFMSFEQGLHGUNF-INIZCTEOSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.87, ALogP 2.45, HBA 7, HBD 3, PSA 113.6, QED 0.5
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@@H]1C(=O)N(C)C
InChIKey: ZZBAYSXOXCZQAE-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.94, ALogP 4.23, HBA 6, HBD 1, PSA 70.59, QED 0.6
Compound (SMILES): COCCN(Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC)[C@@H](C)C(N)=O
InChIKey: HUJDKQUEMHEAKI-ZDUSSCGKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.93, ALogP 3.5, HBA 7, HBD 2, PSA 102.6, QED 0.48
Compound (SMILES): C=C1/C(=C\C=C2/CCC[C@@]3(C)C2CCC3[C@H](C)CCCC(C)(C)C)C[C@@H](O)C[C@@H]1O
InChIKey: NYBIEKRMEJEDBG-IPGRDMQTSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Induction of vitamin D mediated transactivation in rat ROS17/2.8 cell luciferase assay
Measurement: ED50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 414.67, ALogP 6.98, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-QEMVGVRBSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of Cathepsin C (unknown origin)
Measurement: IC50 = 741.31 nM (pChEMBL 6.130000114440918)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): CC(C)NC(=O)N(c1ccc(S(C)(=O)=O)cc1)C(C)c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIKey: MIKQDQMGJFMIAZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 607.8, ALogP 6.27, HBA 6, HBD 1, PSA 113.51, QED 0.25
Compound (SMILES): CCCc1nc2[nH]c(-c3ccccc3)nc(-c3ccccc3)c-2n1
InChIKey: LIJDFWULFIYULY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 314.39, ALogP 4.59, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3c(Cl)cncc3Cl)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: WOGGATDLFJQWMW-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human GST-PDE4B
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 514.43, ALogP 6.14, HBA 5, HBD 1, PSA 89.02, QED 0.35
Compound (SMILES): CCN1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4OC)c3)CC2)(c2ccccc2)CC1
InChIKey: OIZAFWVARZBXFK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 527.71, ALogP 5.62, HBA 5, HBD 1, PSA 54.04, QED 0.39
Compound (SMILES): CCN1CCC(C(=O)NC2CCN(Cc3cccc(Oc4ccccc4Cl)c3)CC2)(c2ccccc2)CC1
InChIKey: VACZJUIZGZSWET-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.13, ALogP 6.27, HBA 4, HBD 1, PSA 44.81, QED 0.37
Compound (SMILES): Clc1ccc(-c2nc(-c3ccccc3)c3[nH]cnc3n2)cc1
InChIKey: FPWZFVSRIINTRB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 306.76, ALogP 4.34, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c3[nH]cnc3n2)cc1
InChIKey: WNVFFQZYOFELQA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Cc1ccc(-c2nc(-c3ccccc3)c3[nH]cnc3n2)cc1
InChIKey: OPFZHJCGZXEIRY-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 286.34, ALogP 4, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCC[C@H]1CC(N)=O
InChIKey: CFQAZHZKWMMXOV-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 443.91, ALogP 4.01, HBA 6, HBD 2, PSA 93.37, QED 0.57
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCN(C)CC1C(N)=O
InChIKey: WKIVNYVECBOILW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.93, ALogP 2.78, HBA 7, HBD 2, PSA 96.61, QED 0.59
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NCC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)c2nnc(-c3ccccc3)o2)cc1
InChIKey: WPHBFMWAIDEFLD-HRNNMHKYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 668.82, ALogP 3.16, HBA 9, HBD 4, PSA 189.46, QED 0.18
Compound (SMILES): Cc1cc(C)c(-n2nnnc2SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Cl)c(C)c1
InChIKey: UBXXFDJETHMQAG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant by SPA assay
Measurement: IC50 = 34.52 nM (pChEMBL 7.460000038146973)
Descriptors: MW 466.98, ALogP 2.62, HBA 8, HBD 2, PSA 132.86, QED 0.53
Compound (SMILES): COC[C@H](NC(=O)[C@H](CC(=O)NCC(C)(C)C)NS(=O)(=O)c1ccc(C)cc1)C(=O)N[C@@H](CC(C)C)C(=O)c1nnc(-c2ccccc2)o1
InChIKey: XXZWCFAKBKPJDX-QKDODKLFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 698.84, ALogP 2.79, HBA 10, HBD 4, PSA 198.69, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-PUHABZHSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C4=NCCS4)CC3)cc2)c2ccccc2n1
InChIKey: XNQVZVNWVMQCPC-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 533.65, ALogP 3.68, HBA 8, HBD 3, PSA 116.15, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)CC(C)C)CC3)cc2)c2ccccc2n1
InChIKey: NHMWZOLCOOIQJX-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 532.64, ALogP 4.15, HBA 6, HBD 3, PSA 120.86, QED 0.28
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(S(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: DJBJEUJDVZJUDS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 526.62, ALogP 2.54, HBA 7, HBD 3, PSA 137.93, QED 0.3
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)N(C)C)CC3)cc2)c2ccccc2n1
InChIKey: ZTSCXJSYCOZWKZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity to MMP1
Measurement: Ki > 4949 nM (pChEMBL 5.304999828338623)
Descriptors: MW 519.6, ALogP 3.26, HBA 6, HBD 3, PSA 124.1, QED 0.33
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC[C@H](C(N)=O)C1
InChIKey: LJQYPRWRCBYQIO-LBPRGKRZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.88, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NN2CC3CCCC3C2)cc1
InChIKey: BOVGTQGAOIONJV-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 323.42, ALogP 1.63, HBA 4, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](c1ccc(OC)cc1)[C@H](CN1C(=O)N(C)C(C)(C)C1=O)C(=O)NO)C(C)(C)C
InChIKey: MWYSQPGMUZLIHV-RCCFBDPRSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to recombinant MMP13
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 519.6, ALogP 0.85, HBA 7, HBD 4, PSA 157.38, QED 0.21
Compound (SMILES): COc1ccc([C@@H](C(=O)N2CCCCC2)[C@H](CN2C(=O)N(C)C(C)(C)C2=O)C(=O)NO)cc1
InChIKey: MHYRZRJQEBSULL-ZWKOTPCHSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to recombinant MMP13
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 460.53, ALogP 1.59, HBA 6, HBD 2, PSA 119.49, QED 0.36
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)cn1
InChIKey: DSEQCUGXKCOSSU-MOPGFXCFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 3270 nM (pChEMBL 5.489999771118164)
Descriptors: MW 456.55, ALogP 0.76, HBA 6, HBD 5, PSA 161.5, QED 0.2
Compound (SMILES): CC[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: ZCIYBFFBVPVYLH-FGZHOGPDSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 409.53, ALogP 4.46, HBA 5, HBD 1, PSA 67.59, QED 0.57
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)s1
InChIKey: BUGKCANFLDYYKD-SJORKVTESA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of F10a
Measurement: IC50 = 328 nM (pChEMBL 6.480000019073486)
Descriptors: MW 461.59, ALogP 1.43, HBA 6, HBD 5, PSA 148.61, QED 0.2
Compound (SMILES): N=C(N)c1coc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)c1
InChIKey: CROZVKXDALXCPS-MSOLQXFVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 445.52, ALogP 0.96, HBA 6, HBD 5, PSA 161.75, QED 0.2
Compound (SMILES): CC(C)CN(Cc1cccc(C#N)c1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: KPESCGPEZLRTMM-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35 from DAT
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 271.41, ALogP 2.77, HBA 3, HBD 1, PSA 39.06, QED 0.89
Compound (SMILES): Cc1cc(CNC(=O)[C@@H]2C=CCN2C(=O)C(CC2CCCCC2)NCC(=O)O)sc1C(=N)N
InChIKey: GJKMIUMNDMWVGF-ZVAWYAOSSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 475.62, ALogP 1.74, HBA 6, HBD 5, PSA 148.61, QED 0.2
Compound (SMILES): CCCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: PBIBEWTURATALQ-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 455.64, ALogP 6.25, HBA 3, HBD 1, PSA 40.54, QED 0.37
Compound (SMILES): Cc1ccccc1CN(CC(C)C)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: WXXAHIZLARZXBW-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35 from DAT
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 260.43, ALogP 3.21, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): Cc1cccc(CN(CC(C)C)C2CCNCC2)c1.O=C(O)/C=C/C(=O)O
InChIKey: PUKYDIKEMQFSPQ-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35 from DAT
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 260.43, ALogP 3.21, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): COCC[C@@H](C(N)=O)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: KBHNVEWVXSQNJH-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 461.93, ALogP 3.5, HBA 7, HBD 2, PSA 102.6, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](CN(C)C)C(N)=O
InChIKey: JHUDBCRALFDNOD-SFHVURJKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.94, ALogP 3.02, HBA 7, HBD 2, PSA 96.61, QED 0.51
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C)CC1
InChIKey: XRUQVQJWTQESAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.98, ALogP 3.56, HBA 7, HBD 2, PSA 96.61, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CCN(C(C)C)CC1
InChIKey: DFMFCXGQTUDQBA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.03, ALogP 4.33, HBA 7, HBD 2, PSA 96.61, QED 0.46
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C)C1
InChIKey: SGSZBDPHZWMJPU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 458.93, ALogP 2.78, HBA 7, HBD 2, PSA 96.61, QED 0.56
Compound (SMILES): CC(C)CN(Cc1ccc(F)cc1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: PKVYOVHKHCWTDE-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35 from DAT
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 264.39, ALogP 3.04, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): c1ccc2c(Nc3nc(CN(CC4CCCCC4)CC4CCCCC4)cs3)cccc2c1
InChIKey: UWOWEDOVRFXUHU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of TARC-mediated CEM cell migration
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 447.69, ALogP 8, HBA 4, HBD 1, PSA 28.16, QED 0.38
Compound (SMILES): C=CCc1ccc(C(=O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: SJXXIFKOMSEXRL-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human recombinant CYP2C8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 453.63, ALogP 6.03, HBA 3, HBD 1, PSA 40.54, QED 0.3
Compound (SMILES): CC(C)CN(Cc1ccc(Cl)cc1Cl)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: FXACQNXCWARQOA-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35 from DAT
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 315.29, ALogP 4.2, HBA 2, HBD 1, PSA 15.27, QED 0.88
Compound (SMILES): CC(C)CN(Cc1ccc(F)cc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: SECNEKAFHNWBBW-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35 from DAT
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 332.38, ALogP 4.05, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): CC(C)C[C@@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@H](C(=O)OCc2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-UNFRKHOWSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4ccccn4)CC3)cn2)c(F)c1
InChIKey: SRBCVKNPIVACLD-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor D291 mutant
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 543.57, ALogP 4.78, HBA 7, HBD 1, PSA 87.66, QED 0.34
Compound (SMILES): N=C(N)c1csc(CNC(=O)[C@@H]2C=CCN2C(=O)[C@@H](CC2CCCCC2)NCC(=O)O)n1
InChIKey: OVQWFZKRHDTPOD-ZBFHGGJFSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 462.58, ALogP 0.82, HBA 7, HBD 5, PSA 161.5, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: VLWQQDRDMRSEQA-HODDLTAFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 637.8, ALogP 1.67, HBA 8, HBD 5, PSA 202.86, QED 0.16
Compound (SMILES): Cc1csc(Nc2cccc3ccccc23)n1
InChIKey: QNKLFDFMOINNIW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Inhibition of TARC-mediated CEM cell migration
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 240.33, ALogP 4.35, HBA 3, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3n[nH]c(-c4ccccc4)c3O)nc2c1
InChIKey: CKSIVONWCYACAP-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Inhibition of recombinant human activated factor VII using H-D-Lle-Pro-Arg-pNA as substrate by fluorescence based assay
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 318.34, ALogP 2.61, HBA 4, HBD 5, PSA 127.46, QED 0.29
Compound (SMILES): CC(C)(C)CN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: NCBUFRZNBFLCMW-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35 from DAT
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 328.42, ALogP 4.31, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)C[C@@H](/C=C/S(C)(=O)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)OCc1ccccc1
InChIKey: LRSBIKVQDTUNIU-DSNMTOQLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 581.73, ALogP 3, HBA 8, HBD 3, PSA 156.97, QED 0.28
Compound (SMILES): COc1ccc([C@@H](C(=O)N2CCCCC2)[C@H](CO)C(=O)NO)cc1
InChIKey: ZFXFRRPQPVEFAM-LSDHHAIUSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to recombinant MMP13
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 336.39, ALogP 0.91, HBA 5, HBD 3, PSA 99.1, QED 0.53
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](CCC(=O)OC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C)cc1
InChIKey: RSODQDWVGCCUGL-HSNUOWKJSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 601.79, ALogP 2.36, HBA 8, HBD 3, PSA 164.81, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCC(=O)NC(C)(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: YIFPZVMURBGBNU-NHVLHDLVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 693.91, ALogP 3.1, HBA 8, HBD 5, PSA 188.87, QED 0.16
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)C1(C(N)=O)CN(C(C)C)C1
InChIKey: VUWJAUDVPQZJHG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.98, ALogP 3.55, HBA 7, HBD 2, PSA 96.61, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N1CCC[C@H]1C(=O)N1[C@@H](C(=O)OCc2ccccc2)[C@@H]1C(=O)OCc1ccccc1
InChIKey: XFYWHOCFLQPKMK-YVHASNINSA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum falcipain 2 using Z-Phe-Arg-AMC as substrate by fluorometric assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 621.73, ALogP 3.98, HBA 8, HBD 1, PSA 131.32, QED 0.23
Compound (SMILES): CNC(=O)[C@@H]1CCCCN1C(=O)[C@H](c1ccc(OC)cc1)[C@H](CO)C(=O)NO
InChIKey: COUUBDFXGTZTPW-HRCADAONSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Binding affinity to recombinant TACE
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 393.44, ALogP 0.02, HBA 6, HBD 4, PSA 128.2, QED 0.38
Compound (SMILES): CC[C@H](C(=O)NO)[C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(OC)cc1
InChIKey: ZQORGANDVNQVJF-YESZJQIVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to recombinant MMP13
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 391.47, ALogP 1.44, HBA 5, HBD 3, PSA 107.97, QED 0.48
Compound (SMILES): COC(=O)c1c(F)cccc1-c1ccc(CNc2ccc(C(=O)N3CCN(c4ccncc4)CC3)cn2)c(F)c1
InChIKey: ZSZRHIVDXIDEAX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Binding affinity to human BK1 receptor D291 mutant
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 543.57, ALogP 4.78, HBA 7, HBD 1, PSA 87.66, QED 0.34
Compound (SMILES): Oc1nnc(Cc2ccccc2Cl)c2ccccc12
InChIKey: NXXMGRASOYMKFM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-DHT from human GST fused AR-LBD (627 to 919 amino acids) transfected in Escherichia coli HB 101 after 15 hrs by liquid scintillation counting assay
Measurement: IC50 = 85400 nM (pChEMBL 4.070000171661377)
Descriptors: MW 270.72, ALogP 3.58, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CC(C)CN(Cc1ccccc1Cl)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: MFXWGMNUZKYAND-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35 from DAT
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 280.84, ALogP 3.55, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC[C@H](C(=O)NO)[C@H](C(=O)N1CCCC[C@H]1C(=O)NC)c1ccc(Cl)cc1
InChIKey: NRCQPJPKKZDRND-HRCADAONSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Binding affinity to recombinant MMP13
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 395.89, ALogP 2.08, HBA 4, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): Oc1nnc(Cc2ccc(Cl)cc2Cl)c2ccccc12
InChIKey: ZDMWDTNIEOVGRF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.16, ALogP 4.23, HBA 3, HBD 1, PSA 46.01, QED 0.77
Compound (SMILES): CC(C)CN(Cc1ccccc1C(F)(F)F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: UIEMDECNRHYLAZ-WLHGVMLRSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from NET
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 314.4, ALogP 3.92, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): COCCN1CC(C(N)=O)(N(C)Cc2cc3c(Nc4cccc(Cl)c4F)ncnc3cc2OC)C1
InChIKey: IKXPVMNZZLUFCI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of MAPK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.98, ALogP 2.79, HBA 8, HBD 2, PSA 105.84, QED 0.44
Compound (SMILES): O=C(CSc1nnnn1-c1cccc2ccccc12)Nc1ccccc1[N+](=O)[O-]
InChIKey: AOSLCGQGWXABMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase K103N/Y181C mutant
Measurement: EC50 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 406.43, ALogP 3.45, HBA 8, HBD 1, PSA 115.84, QED 0.3
Compound (SMILES): CC(C)CN(Cc1ccc(F)cc1F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: VMRYJLGXIPJJKQ-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35 from DAT
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 282.38, ALogP 3.17, HBA 2, HBD 1, PSA 15.27, QED 0.89
Compound (SMILES): CC(C)CN(Cc1ccc(C(F)(F)F)cc1F)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIKey: BJSTYDNATGHOTI-WLHGVMLRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35 from DAT
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 332.38, ALogP 4.05, HBA 2, HBD 1, PSA 15.27, QED 0.82
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(-c4ccccc4)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: MHMXWVONZFTAFR-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 568.59, ALogP 9.06, HBA 3, HBD 1, PSA 55.76, QED 0.19
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: KVPLDYUFUJOOOT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 594.46, ALogP 6.96, HBA 7, HBD 1, PSA 100, QED 0.2
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(OC)cc3)nc(COc3ccc(OCC(=O)O)c(C)c3)n2)cc1
InChIKey: OVPIQJYMFDLHTN-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 486.52, ALogP 5.18, HBA 7, HBD 1, PSA 100, QED 0.33
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(OC(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: VUNLJZCICIDKRJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 592.49, ALogP 8.17, HBA 5, HBD 1, PSA 74.22, QED 0.19
Compound (SMILES): Cc1cc(OCc2nc(-c3ccc(C(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: REVAIOHTAHULEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 562.47, ALogP 7.2, HBA 5, HBD 1, PSA 81.54, QED 0.23
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)cc(-c3cccc(C(F)(F)F)c3)c2)ccc1OCC(=O)O
InChIKey: ZNQQCRTXGODSCB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 560.49, ALogP 8.41, HBA 3, HBD 1, PSA 55.76, QED 0.22
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC1(CO)CCCC1
InChIKey: VZOVKVCGZDERPK-TXEJJXNPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 in Beagle dog plasma
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 276.34, ALogP 0.29, HBA 5, HBD 2, PSA 100.15, QED 0.77
Compound (SMILES): O=C(O)CC1CCCc2c1n(Cc1ccc(Cl)cc1)c1c(F)cc(F)cc21
InChIKey: BRIAEVLTRZHLAS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 389.83, ALogP 5.52, HBA 2, HBD 1, PSA 42.23, QED 0.64
Compound (SMILES): COc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)nc(-c3ccc(OC)cc3)n2)cc1
InChIKey: YPHVTYIAVCPMOI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 486.52, ALogP 5.18, HBA 7, HBD 1, PSA 100, QED 0.33
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)cc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: SRWPNLNKDRQTGQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 576.49, ALogP 8.29, HBA 4, HBD 1, PSA 64.99, QED 0.2
Compound (SMILES): N#C[C@@H]1CC[C@H](C#N)N1C(=O)CNC12CC3CC(CC(C3)C1)C2
InChIKey: RJTYGLCTQWLNAN-MJOOJJJVSA-N
Target: Dipeptidyl peptidase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY33
Assay: Inhibition of DPP3
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 312.42, ALogP 1.95, HBA 4, HBD 1, PSA 79.92, QED 0.86
Compound (SMILES): COc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: RYYBNANZDICNDH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 522.52, ALogP 7.4, HBA 4, HBD 1, PSA 64.99, QED 0.25
Compound (SMILES): COC(=O)C1=C(N2CCCC2)C2c3ccccc3SC12C(=O)OC
InChIKey: WEPFRJIQIIGTEM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase Y181C mutant in 293T cells
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.42, ALogP 2.32, HBA 6, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(OC(F)(F)F)cc3)nc(-c3ccc(OC(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: SCUJVBGQGKKGBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 594.46, ALogP 6.96, HBA 7, HBD 1, PSA 100, QED 0.2
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccc(OC(F)(F)F)cc3)c(-c3ccc(OC(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIKey: WXVKNMWJOXNNFD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 592.49, ALogP 8.17, HBA 5, HBD 1, PSA 74.22, QED 0.19
Compound (SMILES): Cc1ccc(-c2cc(COc3ccc(OCC(=O)O)c(C)c3)cc(-c3ccc(C(F)(F)F)cc3)c2)cc1
InChIKey: MDCHNYCJVBTPBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 506.52, ALogP 7.7, HBA 3, HBD 1, PSA 55.76, QED 0.27
Compound (SMILES): Cc1cccc2[nH]c(C(=O)c3cc4cc(O)ccc4[nH]3)cc12
InChIKey: QNNCAUNEIPNZAQ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of human PDGFR beta
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 290.32, ALogP 3.89, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)cc2)cc1
InChIKey: OIBWGGKYJHWGPB-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 487.53, ALogP 3.31, HBA 5, HBD 1, PSA 108.82, QED 0.42
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccn(S(C)(=O)=O)c3)C[C@]21C
InChIKey: OJCWLYYKPBFNMR-WFOQEEKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [125I]IOXY from human kappa opioid receptor
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 509.58, ALogP 2.02, HBA 10, HBD 0, PSA 135.04, QED 0.44
Compound (SMILES): Cc1cc(OCc2cc(-c3ccc(C(F)(F)F)cc3)nc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: VQHXXVVACURCEZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 562.47, ALogP 7.2, HBA 5, HBD 1, PSA 81.54, QED 0.23
Compound (SMILES): COc1ccc(-c2ccc(COc3ccc(OCC(=O)O)c(C)c3)cc2-c2ccc(OC)cc2)cc1
InChIKey: WEZWVTHGDNKJBD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 484.55, ALogP 6.39, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): CCCc1c(OCCCN(C)c2ccc(C(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: PNGBFYGVOOVAIY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXR beta as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 436.43, ALogP 5.4, HBA 5, HBD 1, PSA 75.8, QED 0.45
Compound (SMILES): CCCc1c(OCCCn2ccc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: VPVFJCQJGDFRIA-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Activity at LXR alpha as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 460.45, ALogP 5.85, HBA 5, HBD 1, PSA 77.49, QED 0.32
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)c(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIKey: AVCPTPJWFBFSRA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Effect on human PPARdelta transactivation in 293T cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 561.48, ALogP 7.8, HBA 4, HBD 1, PSA 68.65, QED 0.22
Compound (SMILES): CCCc1c(OCCCOc2ccc(CC(=O)O)cc2Cl)ccc2c(C(F)(F)F)noc12
InChIKey: FAYRZYDHLUVKKC-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXR beta as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 471.86, ALogP 5.93, HBA 5, HBD 1, PSA 81.79, QED 0.37
Compound (SMILES): Cc1cc(C)c2cccc(OCc3c(Cl)ccc(S(=O)(=O)NC(C)(C)C(=O)N4CCN(C(=O)[C@@H](N)CCCN(C)C)CC4)c3Cl)c2n1
InChIKey: FWEDCBJKAGZGPE-SANMLTNESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Antagonist potency on BK-induced contraction of guinea pig ileum longitudinal smooth muscle
Measurement: Kd = 0.1 nM (pChEMBL 10)
Descriptors: MW 707.72, ALogP 4.13, HBA 8, HBD 2, PSA 138.17, QED 0.29
Compound (SMILES): Nc1cc2cc(-c3cncc(OC[C@@H](N)Cc4c[nH]c5ccccc45)c3)ccc2cn1
InChIKey: OARXLGLBMAHALM-NRFANRHFSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of Akt3 at 5 uM ATP
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 409.49, ALogP 4.31, HBA 5, HBD 3, PSA 102.84, QED 0.39
Compound (SMILES): CCCc1c(OCCCOc2ccc(CC(=O)O)cc2)ccc2c(C(F)(F)F)noc12
InChIKey: SYPXZIFSIJUYCS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Inhibition of PPAR alpha
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 437.41, ALogP 5.27, HBA 5, HBD 1, PSA 81.79, QED 0.44
Compound (SMILES): CCCc1c(OCCCn2cnc3cc(CC(=O)O)ccc32)ccc2c(C(F)(F)F)noc12
InChIKey: GMKDRYOJWQXLTE-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Activity at LXR beta as beta-lactamase transactivation in CHO cells
Measurement: EC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 461.44, ALogP 5.25, HBA 6, HBD 1, PSA 90.38, QED 0.34
Compound (SMILES): N[C@H](COc1cncc(-c2ccc3cnc(F)cc3c2)c1)Cc1c[nH]c2ccccc12
InChIKey: PQHAJHBMGVFBAP-NRFANRHFSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of SRC at 5 uM ATP
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 412.47, ALogP 4.87, HBA 4, HBD 2, PSA 76.82, QED 0.39
Compound (SMILES): O=S(=O)(c1ccccc1-c1cccc2cccnc12)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: JFAGEIIMBOIGHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 492.59, ALogP 6.21, HBA 3, HBD 0, PSA 50.27, QED 0.32
Compound (SMILES): O=C(c1ccccc1F)N1CCC(CCc2ccc(F)cc2F)CC1
InChIKey: MYAIOSJLOIUJFU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human D2 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 347.38, ALogP 4.59, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)[C@@H](CC(=O)O)CC3
InChIKey: YYVOCPXSWUYWAL-OAHLLOKOSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Binding affinity to EP1 receptor
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.95, ALogP 4.45, HBA 5, HBD 1, PSA 93.44, QED 0.55