lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RWTNPBWLLIMQHL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 501.67, ALogP 5.51, HBA 4, HBD 3, PSA 81, QED 0.34
Compound (SMILES): CC(C)(C)C(=O)OCn1nnc(-c2cccc(O)c2C(=O)c2c(O)cc(C(=O)O[C@@H]3CCC[C@H]3NC(=O)c3ccc(O)cc3)cc2O)n1
InChIKey: GMXMHNWAISOMLB-PXDATVDWSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Human Protein kinase C epsilon
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 659.65, ALogP 3.45, HBA 14, HBD 5, PSA 223.29, QED 0.13
Compound (SMILES): COc1ccc(OC)c(NCc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: PIKOPKOXFNIUMO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Concentration inhibiting rat liver dihydrofolate reductase. 
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: FEFFZKPQSVTBAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 341.43, ALogP 3.77, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccccc2)CC1
InChIKey: WMPRRSYNQDCNCE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor delta 1 by displacing radioligand [3H][D-Ala2,D-Leu5]enkephalin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 307.4, ALogP 3.58, HBA 4, HBD 1, PSA 41.29, QED 0.8
Compound (SMILES): O=c1cc(O)c2ccccc2o1
InChIKey: VXIXUWQIVKSKSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by Stopped-Flow CO2 Hydrase assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 162.14, ALogP 1.5, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(CNc3cc(Cl)c(Cl)c(Cl)c3)ccc2n1
InChIKey: JBJCNGDWWRTSBU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 369.64, ALogP 3.76, HBA 6, HBD 3, PSA 102.74, QED 0.61
Compound (SMILES): COc1cc2ccc(=O)oc2c(O)c1O
InChIKey: HAVWRBANWNTOJX-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 208.17, ALogP 1.21, HBA 5, HBD 2, PSA 79.9, QED 0.54
Compound (SMILES): CN1C(=O)C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C1=O
InChIKey: SWAWYMIKGOHZMR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 by fluorescent deacetylase assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 341.37, ALogP 3.56, HBA 2, HBD 2, PSA 68.96, QED 0.55
Compound (SMILES): O=C/C=C/c1ccccc1
InChIKey: KJPRLNWUNMBNBZ-QPJJXVBHSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 132.16, ALogP 1.9, HBA 1, HBD 0, PSA 17.07, QED 0.44
Compound (SMILES): O=C(CCCc1ccccc1)NO
InChIKey: UPHXPXYRKPCXHK-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of human HDAC3
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 179.22, ALogP 1.51, HBA 2, HBD 2, PSA 49.33, QED 0.54
Compound (SMILES): Oc1nc2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
InChIKey: YREGMDIGXZOSIF-GGPKGHCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human opioid receptor delta 1 using [3H]- CL-DPDPE as radioligand transfected into CHO cells
Measurement: Ki = 2075 nM (pChEMBL 5.679999828338623)
Descriptors: MW 353.51, ALogP 4.88, HBA 4, HBD 1, PSA 41.29, QED 0.84
Compound (SMILES): CN(C(=O)Cc1cccc(N=[N+]=[N-])c1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LOWQBFZDOLMGGU-XJIZABAQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Tested for inhibition constant at OT receptor of rat mammary glands
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1315.46
Compound (SMILES): CC(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: FOQPSCIFUCJARS-WZONZLPQSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Human Protein kinase C epsilon
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 534.52, ALogP 3.21, HBA 9, HBD 6, PSA 182.49, QED 0.2
Compound (SMILES): Cn1nnc(-c2cccc(O)c2C(=O)c2c(O)cc(C(=O)O[C@@H]3CCC[C@H]3NC(=O)c3ccc(O)cc3)cc2O)n1
InChIKey: SGCYOAAMNDQWOT-XMSQKQJNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Human Protein kinase C epsilon
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc4ccccc34)ccc2n1
InChIKey: UHHPRQVHWBEBHX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): CCCCNC(=O)[C@@H](CC(O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C(Cc1ccccc1)CS(=O)(=O)C(C)(C)C)C(C)C
InChIKey: GGKXIITZBSPCQP-ZPACJLJISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro inhibition of Human kideny renin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 730.03, ALogP 4.9, HBA 7, HBD 5, PSA 170.35, QED 0.12
Compound (SMILES): Oc1nc2ccccc2n1[C@@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
InChIKey: KMUYAJQKQQUKSQ-GGPKGHCWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human opioid receptor delta 1 using [3H]- CL-DPDPE as radioligand transfected into CHO cells
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 347.46, ALogP 4.67, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): CCn1c(=O)n([C@@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c2ccccc21
InChIKey: RTCXPSZQJKHURF-NJYVYQBISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human opioid receptor delta 1 using [3H]- CL-DPDPE as radioligand transfected into CHO cells
Measurement: Ki = 1492 nM (pChEMBL 5.829999923706055)
Descriptors: MW 375.52, ALogP 4.75, HBA 4, HBD 0, PSA 30.17, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1C
InChIKey: NGMDVFNUKCVJLD-DSPLJNTKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor was determined, in the presence of GTP in rat brain cortex
Measurement: Ki = 17.4 nM (pChEMBL 7.760000228881836)
Descriptors: MW 466.54, ALogP 1.85, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): Cc1cccc(Oc2sc(C(=O)c3ccccc3)c(N)c2C#N)c1
InChIKey: LFAMYXOBWYPWMK-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 334.4, ALogP 4.53, HBA 5, HBD 1, PSA 76.11, QED 0.71
Compound (SMILES): CN(C(=O)CCc1ccc(N=[N+]=[N-])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LONVIEZKUWPIMS-COQAPAFSSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Tested for inhibition constant at OT receptor of rat mammary glands
Measurement: Ki = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 1329.49
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccccc3Cl)ccc2n1
InChIKey: UXOVXFBHRPRGRY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 300.75, ALogP 2.45, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): CN(C(=O)Cc1ccc(N=[N+]=[N-])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZFWDLVGJBOEMQX-XJIZABAQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Tested for inhibition constant at OT receptor of rat mammary glands
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1315.46
Compound (SMILES): CN(C(=O)CCCc1ccc(N=[N+]=[N-])cc1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: MUBQYMJRLHHJFY-HTSIWFDASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Tested for inhibition constant at OT receptor of rat mammary glands
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 1343.52
Compound (SMILES): CS(=O)(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: KWJACKKGBNJDEP-VGOFRKELSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Human Protein kinase C epsilon
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 570.58, ALogP 2.62, HBA 10, HBD 6, PSA 199.56, QED 0.17
Compound (SMILES): Oc1nc2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
InChIKey: KMUYAJQKQQUKSQ-HBFSDRIKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human opioid receptor delta 1 using [3H]- CL-DPDPE as radioligand transfected into CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 4.67, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cccc(Cl)c1
InChIKey: YGMFWJRAPSYNFQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Concentration inhibiting Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 314.78, ALogP 2.48, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): CN(C(=O)CCc1cccc(N=[N+]=[N-])c1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: VYKHPCNFHDHQTD-COQAPAFSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Tested for inhibition constant at V2 receptor of rat kidney membrane
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1329.49
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
InChIKey: RNWLAFWLSSMCLN-UHFFFAOYSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human cathepsin D by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 265.32, ALogP 1.72, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccccc1
InChIKey: VLGOZDDHGVMTHG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 280.33, ALogP 1.83, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc(Cl)c3)ccc2n1
InChIKey: UYTSDXNCTIAVMW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.75, ALogP 2.45, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1Cl
InChIKey: HFLAIFUOYXPTMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(Cl)cc3Cl)ccc2n1
InChIKey: DMNKLTYJZVLTIU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccccc3)ccc2n1
InChIKey: SHGASZWNAPZHFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 266.31, ALogP 1.8, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): COc1cccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: VUOWLRUPFRBDGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 310.36, ALogP 1.83, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccccc3)ccc2n1
InChIKey: DKLBFJLXPKVFCS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.36, ALogP 2.48, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)c(OC)c1
InChIKey: COJSGYVKBDTFAU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1c(Cl)cccc1Cl
InChIKey: DNNXTJQYLQSKHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): COc1ccccc1NCc1ccc2nc(N)nc(N)c2n1
InChIKey: FNROHCXZBLVVQP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cc(Cl)ccc1Cl
InChIKey: MLHOJOGIBNGAAO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: BSHIEINVRLJMLH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 310.36, ALogP 1.83, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)OCn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: QHZHJSWWHXUNNZ-PXDATVDWSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Human Protein kinase C epsilon
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 659.65, ALogP 3.45, HBA 14, HBD 5, PSA 223.29, QED 0.13
Compound (SMILES): Nc1nc(N)c2nc(CNc3cc(Cl)ccc3Cl)ccc2n1
InChIKey: NIOYPZTZXRUMAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FSIRXIHZBIXHKT-MHTVFEQDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase in Lactobacillus casei was determined (glutamate residue 4)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)C(O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: UVYVLBIGDKGWPX-YCCXZQINSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: DRUGMATRIX: Vascular Endothelial Growth Factor (VEGF) radioligand binding (ligand: [125I] VEGF)
Measurement: Ki = 1001 nM (pChEMBL 6)
Descriptors: MW 1229.32
Compound (SMILES): COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1[N+](=O)[O-]
InChIKey: SROIYDKZUFKGRY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 403.18, ALogP 2.37, HBA 4, HBD 2, PSA 97.26, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2c1[N+](=O)[O-]
InChIKey: LHPBCJINZHPYNA-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 277.28, ALogP 1.76, HBA 4, HBD 2, PSA 97.26, QED 0.64
Compound (SMILES): CCCCCn1cnc2c(S)nc(N)nc21
InChIKey: GKBUGVWFLBNNPA-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 2811.7 nM (pChEMBL 5.550000190734863)
Descriptors: MW 237.33, ALogP 1.89, HBA 6, HBD 2, PSA 69.62, QED 0.48
Compound (SMILES): Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: LGFLRHWJJKLPCC-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase in Lactobacillus casei was determined (glutamate residue 2)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 439.43, ALogP 0.42, HBA 9, HBD 5, PSA 207.3, QED 0.31
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: NZYUGDPIZKTBQD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)CCCc1cccs1
InChIKey: KVILLVKMWVCGRM-IUOOXIPFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 470.6, ALogP 3.03, HBA 9, HBD 3, PSA 114.19, QED 0.46
Compound (SMILES): COc1cc(NCc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: ASYMVCBDRFSMND-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Concentration inhibiting rat liver dihydrofolate reductase. 
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(Cl)c(Cl)c1
InChIKey: DIJUWZJIGDFPAA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Concentration inhibiting rat liver dihydrofolate reductase. 
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: ONOFLDOKBQQVPB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: MBIDRNHTYNBDML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)N(O)CCc1ccccc1
InChIKey: CCBFWYRWDWBCOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibitory activity against polymorphonuclear leukocyte 5-lipoxygenase in human cell
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 361.44, ALogP 4.27, HBA 3, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): Cn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: VQNBVFSWJQHISD-XMSQKQJNSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Human Protein kinase C epsilon
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-DYESRHJHSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of Protein kinase C eta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NS(=O)(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: DCDVPUXSYIJFEH-IIBYNOLFSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Human Protein kinase C epsilon
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 624.55, ALogP 3.51, HBA 10, HBD 6, PSA 199.56, QED 0.16
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: YAMIFIPZNRDIHD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1ccc2c(c1OC)C(=O)c1ccccc1C2=O
InChIKey: AMKRBKSZCGCEJK-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.27, ALogP 2.48, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIKey: RGCKGOZRHPZPFP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)c2ccccc21
InChIKey: RZVHIXYEVGDQDX-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 208.22, ALogP 2.46, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): O=C(CCCc1cccs1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: SLQOCBSEBZMZGE-RWSUSOHTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 486.6, ALogP 2, HBA 10, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: ILEACBRDEQKZPX-IIBYNOLFSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Human Protein kinase C epsilon
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 588.49, ALogP 3.75, HBA 9, HBD 6, PSA 182.49, QED 0.18
Compound (SMILES): Nc1nc(N)c2nc(CNc3c(Cl)cccc3Cl)ccc2n1
InChIKey: ZTWMSAMXGJCMLW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1cc(O)ccc1n3C
InChIKey: WSMYEMDZCLVLJH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibitory activity against Platelet-derived growth factor receptor alpha
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 404.56, ALogP 5.35, HBA 5, HBD 2, PSA 53.32, QED 0.41
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1CCCC[C@H]1C(=O)c1cccs1
InChIKey: KTJGALBVNCTAAQ-IMMHMDRLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 971 nM (pChEMBL 6.010000228881836)
Descriptors: MW 538.67, ALogP 3.69, HBA 10, HBD 3, PSA 131.26, QED 0.39
Compound (SMILES): CC(c1ccccc1)N(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: KIVFPBKYCHSFMG-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 361.44, ALogP 4.79, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): CCn1c(=O)n([C@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c2ccccc21
InChIKey: RTCXPSZQJKHURF-HKBOAZHASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human opioid receptor delta 1 using [3H]- CL-DPDPE as radioligand transfected into CHO cells
Measurement: Ki = 1838 nM (pChEMBL 5.739999771118164)
Descriptors: MW 375.52, ALogP 4.75, HBA 4, HBD 0, PSA 30.17, QED 0.66
Compound (SMILES): CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCO
InChIKey: WXIDMVGKJBAEFP-OALUTQOASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Compound was tested for it''s ability to inhibit [3H]C18-PAF binding to PMN membrane receptors
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 510.61, ALogP 3.87, HBA 9, HBD 1, PSA 109.75, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc2cn[nH]c2c1
InChIKey: ORZRMRUXSPNQQL-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): Oc1nc2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
InChIKey: YREGMDIGXZOSIF-HBFSDRIKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity for human opioid receptor delta 1 using [3H]- CL-DPDPE as radioligand transfected into CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.51, ALogP 4.88, HBA 4, HBD 1, PSA 41.29, QED 0.84
Compound (SMILES): O=C(CN1Cc2c(Cl)cccc2NC1=O)NO
InChIKey: OMZKWXAFDODBPH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition against neutral endopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.66, ALogP 1.19, HBA 3, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): COc1ccccc1N(C)Cc1ccc2nc(N)nc(N)c2n1
InChIKey: VLMGXHQHHQMEPY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 310.36, ALogP 1.83, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIKey: CBNCIYNCWVGEKJ-UHFFFAOYSA-M
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): c1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIKey: UFTKNTUWDMJOIX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 257.3, ALogP 4.35, HBA 1, HBD 2, PSA 44.47, QED 0.43
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12
InChIKey: PBHFNBQPZCRWQP-IJHRGXPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase from erythrocytes (RBC)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21
InChIKey: ZNAPADWWBWFMCQ-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Mus musculus
UniProt: Q64264
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 311.38, ALogP 1.57, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): COc1ccc2c(c(CCNC(C)=O)cn2C)c1[N+](=O)[O-]
InChIKey: USKJEFUUVUZOGP-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1B expressed in HEK293 cells
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 291.31, ALogP 1.77, HBA 5, HBD 1, PSA 86.4, QED 0.67
Compound (SMILES): CS/C(=N/O)NCCC[C@H](N)C(=O)O
InChIKey: SXKBLSLCMSGNBC-YFKPBYRVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibitory concentration against mouse inducible nitric oxide synthase (iNOS)
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 221.28, ALogP -0.12, HBA 5, HBD 4, PSA 107.94, QED 0.17
Compound (SMILES): COc1ccc2c(c(CCNC(C)=O)c(I)n2C)c1[N+](=O)[O-]
InChIKey: UQHYISIQVCWLMH-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 0.1288 nM (pChEMBL 9.890000343322754)
Descriptors: MW 417.2, ALogP 2.38, HBA 5, HBD 1, PSA 86.4, QED 0.46
Compound (SMILES): CN(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: MYMPWMRYZURXNI-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 271.32, ALogP 2.66, HBA 3, HBD 1, PSA 49.77, QED 0.67
Compound (SMILES): CC[C@](C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC(CC(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YLFGKFNAVPVWDW-AJEFLBOZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, fluorometric assay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 1052.29
Compound (SMILES): COc1ccc(CNC(=O)[C@H](CC(C)C)NC(=O)CC(O)C(CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIKey: UYSSZELVCHSCIX-QQUXTKCMSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 791.99, ALogP 3.71, HBA 9, HBD 7, PSA 212.87, QED 0.08
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: FFOCJHIGLIUZJX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): COc1cccc(NCc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: VUDSXUWVNZOREL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): O=C1c2cccc(O)c2C(=O)c2c(O)cccc21
InChIKey: QBPFLULOKWLNNW-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccccc1Cl
InChIKey: GZLIYLWITBUHLE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 314.78, ALogP 2.48, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)cc1C
InChIKey: DXOQUXIEIBVQHC-UHFFFAOYSA-N
Target: DNA polymerase III PolC-type (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P13267
Assay: In vitro inhibition of Bacillus subtilis DNA Polymerase III/azp-12(mutant).
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 231.25, ALogP 2.25, HBA 5, HBD 3, PSA 78.27, QED 0.74
Compound (SMILES): O=C(CN1Cc2c(Cl)cccc2NS1(=O)=O)NO
InChIKey: MNAUWMOCDLCGGF-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition against neutral endopeptidase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.72, ALogP 0.32, HBA 4, HBD 3, PSA 98.74, QED 0.54
Compound (SMILES): O=C(N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO)c1ccc(F)c(Cl)c1
InChIKey: RTAQFGKNOBTYEX-UNMKOGDSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 490.92, ALogP 2.02, HBA 9, HBD 4, PSA 134.42, QED 0.41
Compound (SMILES): Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: IQFYYKKMVGJFEH-XLPZGREQSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibition of HSV-1 thymidine kinase
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 242.23, ALogP -1.51, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1F
InChIKey: ODKNJVUHOIMIIZ-RRKCRQDMSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Inhibition of thymidylate synthase in mouse L1210 cells assessed as inhibition of tritium release from [5-3H]deoxycytidine after preincubation for 15 mins by liquid scintillation counting
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 246.19, ALogP -1.68, HBA 6, HBD 3, PSA 104.55, QED 0.58
Compound (SMILES): NC(=O)NC(=O)Cc1ccccc1
InChIKey: XPFRXWCVYUEORT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 178.19, ALogP 0.42, HBA 2, HBD 2, PSA 72.19, QED 0.69
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)[nH]c3c([nH]c4ccccc43)c2=O)CC1
InChIKey: AQASGOHUMGAWJJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor measured by displacing [3H]8-OH-DPAT from rat cortical membranes
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 419.49, ALogP 2, HBA 6, HBD 2, PSA 86.36, QED 0.52
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc2ccccc2c1
InChIKey: XVMYUHGKEGJVTF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 330.4, ALogP 2.98, HBA 6, HBD 2, PSA 93.95, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc4ccccc4c3)ccc2n1
InChIKey: QZFNYULCWRTRSJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): O=S(=O)(c1ccccc1)c1no[n+]([O-])c1S(=O)(=O)c1ccccc1
InChIKey: PLIHJANRRMFJCC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in human primary glial cells assessed as reduction in LPS-induced IL-1beta release
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 366.38, ALogP 0.97, HBA 7, HBD 0, PSA 121.25, QED 0.63
Compound (SMILES): COc1ccc2c(c1)c(CCNC(C)=O)c(I)n2C
InChIKey: SSMGLPFXFMFFBY-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 0.08913 nM (pChEMBL 10.050000190734863)
Descriptors: MW 372.21, ALogP 2.47, HBA 3, HBD 1, PSA 43.26, QED 0.84
Compound (SMILES): O=C(CCCc1ccccc1)N(O)CCc1ccccc1
InChIKey: SFUOMWLKDAEHOO-UHFFFAOYSA-N
Target: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 283.37, ALogP 3.47, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cccc2ccccc12
InChIKey: YKSUMKODGROPHK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 330.39, ALogP 2.98, HBA 6, HBD 2, PSA 93.95, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccc4ccccc4c3)ccc2n1
InChIKey: KZQPPNIWGDASNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 333.42, ALogP 3.63, HBA 6, HBD 2, PSA 90.71, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(CSc3cccc4ccccc34)ccc2n1
InChIKey: KUKKYMVHCDIMNT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 333.42, ALogP 3.63, HBA 6, HBD 2, PSA 90.71, QED 0.56
Compound (SMILES): Cc1ccc2c(c1O)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: YGOZTDLAUVOPMF-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]raclopride from rat dopamine D2 receptor
Measurement: Ki = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Ic1cncc(O[C@H]2CCN2)c1
InChIKey: KSOZTGQWGPTPSV-QMMMGPOBSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 0.062 nM (pChEMBL 10.210000038146973)
Descriptors: MW 276.08, ALogP 1.38, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): Cn1cc(C(=O)C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc21
InChIKey: ZNAPADWWBWFMCQ-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.38, ALogP 1.57, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): CN(O)C(=O)Cc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: HIMOIVVELGFEPX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Activity to bind against [3H]LTD4 radioligand in guinea pig
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.36, ALogP 3.2, HBA 4, HBD 1, PSA 62.66, QED 0.58
Compound (SMILES): O=C1c2ccc(O)cc2C(=O)c2ccc(O)cc21
InChIKey: APAJFZPFBHMFQR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of binding of 17 beta-estradiol to human Estrogen receptor alpha
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2-c2nn[nH]n2)c(O)c1)c1ccc(O)cc1
InChIKey: DKHPQQRGPHOKBV-DYESRHJHSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of Human Protein kinase C epsilon
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 545.51, ALogP 2.43, HBA 11, HBD 6, PSA 207.85, QED 0.15
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C1=O
InChIKey: HXGGOWUTOKFJEM-NSTWBPGMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of [3H]- oxytocin binding to rat uterine Oxytocin receptor
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 712.89, ALogP 2.3, HBA 6, HBD 2, PSA 139.44, QED 0.47
Compound (SMILES): Nc1nc(N)c2nc(CNc3c(Cl)cc(Cl)cc3Cl)ccc2n1
InChIKey: JZYLVYPKMNKCGP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.64, ALogP 3.76, HBA 6, HBD 3, PSA 102.74, QED 0.65
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: FVRDUZOKYWZFLL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 383.67, ALogP 3.79, HBA 6, HBD 2, PSA 93.95, QED 0.67
Compound (SMILES): C[N+](C)(C)CCO
InChIKey: OEYIOHPDSNJKLS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 104.17, ALogP -0.32, HBA 1, HBD 1, PSA 20.23, QED 0.48
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccc5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: IKOMOLGHHLGWPZ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 514.63, ALogP 5.54, HBA 5, HBD 1, PSA 59.27, QED 0.31
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(O)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NFNRQMKMRMLZTP-KIKGKDENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of purified human kidney renin, radioimmunoassay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 819.02, ALogP 2.6, HBA 9, HBD 8, PSA 246.73, QED 0.07
Compound (SMILES): CN1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: JQGRMZUVGWRDIV-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 438.53, ALogP 3.97, HBA 5, HBD 1, PSA 59.27, QED 0.49