lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(NCc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: ASYMVCBDRFSMND-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Concentration inhibiting Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
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), Pneumocystis carinii
UniProt: P16184
Assay: Concentration inhibiting Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 = 899.91 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 = 209.99 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: Arachidonate 12-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02759
Assay: In vitro inhibition of rat platelet 12-lipoxygenase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 361.44, ALogP 4.27, HBA 3, HBD 1, PSA 49.77, QED 0.48
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 zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of Protein kinase C zeta
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
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 = 410.02 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: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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 = 28183.8 nM (pChEMBL 4.550000190734863)
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: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of wild type recombinant human histone lysine methyltransferase G9a (913 to 1193 residues) expressed in Escherichia coli Rosetta BL21 DE3 PlysS using ARTKQTARKSTGGKA as substrate preincubated for 5 mins followed by substrate/SAM addition measured after 60 mins by MALDI-TOF MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.22, ALogP 2.46, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): O=[N+]([O-])c1ccc2cn[nH]c2c1
InChIKey: ORZRMRUXSPNQQL-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested for inhibition of inducible Nitric oxide synthase in activated murine macrophages.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): O=C(CN1Cc2c(Cl)cccc2NC1=O)NO
InChIKey: OMZKWXAFDODBPH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Collagenase-3, matrix metalloprotease-13 (MMP-13).
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
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 = 510.04 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: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
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-6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16445
Assay: Binding affinity to human recombinant GABAA alpha6 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human Butyrylcholinesterase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
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 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against 5-Hydroxytryptamine 1D receptor
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 311.38, ALogP 1.57, HBA 4, HBD 1, PSA 54.34, QED 0.69
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: Effective concentration against NADPH oxidase activity of iNOS
Measurement: EC50 = 6600 nM (pChEMBL 5.179999828338623)
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: Binding affinity to low affinity melatonin (MT3) site of quinone reductase 2
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
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: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Activity to bind against [3H]LTD4 radioligand in guinea pig
Measurement: Ki = 100000 nM (pChEMBL 4)
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 human kidney renin
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 1052.29
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 = 849.18 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 = 1698.24 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: 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 = 19952.6 nM (pChEMBL 4.699999809265137)
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 = 209.99 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: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
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: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Collagenase-3, matrix metalloprotease-13 (MMP-13).
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 291.72, ALogP 0.32, HBA 4, HBD 3, PSA 98.74, QED 0.54
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: Inhibitory concentration against HSV-1 TK (WT) catalyzed [3H]-GCV phosphorylation
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
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 4 hrs by liquid scintillation counting
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
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-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components 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: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards Beta-2 adrenergic receptor in human peripheral mononuclear leukocyte membranes using [125I]pindolol
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 419.49, ALogP 2, HBA 6, HBD 2, PSA 86.36, QED 0.52
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 = 1599.93 nM (pChEMBL 5.800000190734863)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
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 = 39.99 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 = 380.01 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 = 469.89 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: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to displace [3H]8-OH-DPAT binding to rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
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/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta4 expressed in HEK293 cells using [3H]EB as radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
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: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: Binding affinity against 5-Hydroxytryptamine 3 receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
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: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibitory activity against polymorphonuclear leukocyte 5-lipoxygenase
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
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 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of binding of 17 beta-estradiol to human Estrogen receptor beta
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.63
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: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
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 = 1999.86 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 = 250.03 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: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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, fluorometric assay using a synthetic tetradecapeptide renin substrate at 10e-9 M concentration
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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 delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.53, ALogP 3.97, HBA 5, HBD 1, PSA 59.27, QED 0.49
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)NCc1ccc(Cl)cc1
InChIKey: PNZRYJNQFXMDNY-DMCQDZEQSA-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 796.41, ALogP 4.36, HBA 8, HBD 7, PSA 203.64, QED 0.09
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)NC(c1ccccc1)C(O)c1ccccc1
InChIKey: XISJEIAEBUULQA-DKTARQFNSA-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 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 868.09, ALogP 4.98, HBA 9, HBD 8, PSA 223.87, QED 0.05
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)NC(C)c1ccc2ccccc2c1
InChIKey: FCXGXFYPZHSKTG-LKSYIKKFSA-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 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 826.05, ALogP 5.42, HBA 8, HBD 7, PSA 203.64, QED 0.06
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)NC(Cc1ccccc1)c1ccccc1
InChIKey: RDIHBRMRBRGJRM-KNNFAOMSSA-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 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 852.09, ALogP 5.49, HBA 8, HBD 7, PSA 203.64, QED 0.05
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: AXRCEOKUDYDWLF-UHFFFAOYSA-N
Target: SRSF protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P78362
Assay: Binding constant for SRPK2 kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 515.62, ALogP 4.93, HBA 6, HBD 1, PSA 72.16, QED 0.34
Compound (SMILES): CCCN(CCC)C(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccc(Cl)cn12
InChIKey: JRTIDHTUMYMPRU-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 14799.9 nM (pChEMBL 4.829999923706055)
Descriptors: MW 404.34, ALogP 5.5, HBA 3, HBD 0, PSA 37.61, QED 0.52
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)NC1CCN(Cc2ccccc2)CC1
InChIKey: HSZKRMBOKKRAQJ-RHVSCQTASA-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 = 0.064 nM (pChEMBL 10.1899995803833)
Descriptors: MW 845.1, ALogP 4.17, HBA 9, HBD 7, PSA 206.88, QED 0.08
Compound (SMILES): Cc1cccnc1NC(P(=O)(O)O)P(=O)(O)O
InChIKey: NAIJOBGUXRHQJW-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibitory activity against Trypanosoma cruzi hexokinase
Measurement: IC50 = 45740 nM (pChEMBL 4.340000152587891)
Descriptors: MW 282.13, ALogP 0.44, HBA 4, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): c1ccc(CCCNC2CCc3ccccc3CC2)cc1
InChIKey: XMCZQFIGXDUMNK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity at Dopamine receptor D1 using [3H]SCH-23390 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 279.43, ALogP 4.16, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): CN1CCC(n2cc(C3=C(c4c[nH]c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: HCJOTKSJPHFVJC-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.5, ALogP 3.96, HBA 4, HBD 2, PSA 70.13, QED 0.49
Compound (SMILES): CC(C)N1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: KQUBTSBQLPIFSM-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 466.59, ALogP 4.75, HBA 5, HBD 1, PSA 59.27, QED 0.44
Compound (SMILES): O=c1[nH]c2c([nH]c3ccccc32)c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: FKIGXRKDASCJOU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor from rat hippocampus
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.9, ALogP 2.65, HBA 5, HBD 2, PSA 77.13, QED 0.53
Compound (SMILES): CCN1CCC(n2cc(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c3ccccc32)CC1
InChIKey: ARKNUCQRPYIUMU-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 452.56, ALogP 4.36, HBA 5, HBD 1, PSA 59.27, QED 0.47
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(C(=O)OC(C)(C)C)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: FZXZDHDSQPECTD-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 524.62, ALogP 5.27, HBA 6, HBD 1, PSA 85.57, QED 0.37
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: OIVBEDQUKPTTRJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]epibatidine
Measurement: Ki = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 457.45, ALogP 5.51, HBA 4, HBD 0, PSA 32.26, QED 0.54
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCS3)c2n1
InChIKey: YYFKQPPPFQYGFO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase from calf spleen in 50 mM phosphate
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 250.33, ALogP 1.68, HBA 5, HBD 3, PSA 87.82, QED 0.75
Compound (SMILES): CN(C)C[C@@H]1CCn2cc(c3ccccc32)C2=C(C(=O)NC2=O)c2cn(c3ccccc23)CCO1.CS(=O)(=O)O
InChIKey: DUHQBKLTAVUXFF-FERBBOLQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 468.56, ALogP 3.51, HBA 6, HBD 1, PSA 68.5, QED 0.46
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: UHAHXGLMAJNEAR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]epibatidine
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 555.64, ALogP 8.25, HBA 4, HBD 0, PSA 32.26, QED 0.18
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccc5)C4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: XHECFEYKUWOZIT-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 500.6, ALogP 5.15, HBA 5, HBD 1, PSA 59.27, QED 0.34
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCC(C(F)(F)F)C3)c2n1
InChIKey: SBRMCLIMRSOKFU-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase from calf spleen in 50 mM phosphate
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 314.31, ALogP 3.16, HBA 4, HBD 3, PSA 87.82, QED 0.79
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCCCCCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: PYBMKRHZPPJSPO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]epibatidine
Measurement: Ki = 9.05 nM (pChEMBL 8.039999961853027)
Descriptors: MW 499.53, ALogP 6.68, HBA 4, HBD 0, PSA 32.26, QED 0.28
Compound (SMILES): Clc1ccc(C2CC3CCC2N3CCN2C3CCC2C(c2ccc(Cl)nc2)C3)cn1
InChIKey: GNZNWWVDCDZZJR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards Nicotinic acetylcholine receptor alpha4-beta2 using [3H]epibatidine
Measurement: Ki = 9.33 nM (pChEMBL 8.029999732971191)
Descriptors: MW 443.42, ALogP 5.12, HBA 4, HBD 0, PSA 32.26, QED 0.6
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCCC3)c2n1
InChIKey: ZEWVUZXPYBZKSJ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of purine nucleoside phosphorylase from calf spleen in 50 mM phosphate
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 246.31, ALogP 2.37, HBA 4, HBD 3, PSA 87.82, QED 0.76
Compound (SMILES): CC1CCCC(Cc2c[nH]c3c(O)nc(N)nc23)C1
InChIKey: YUGANDNTRSYZMH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 260.34, ALogP 2.61, HBA 4, HBD 3, PSA 87.82, QED 0.77
Compound (SMILES): Nc1nc(O)c2[nH]cc(CC3CCCC3)c2n1
InChIKey: YFJGSWQEEMSQEI-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibitory activity against calf spleen purine nucleoside phosphorylase (PNP) using inosine as substrate at a concentration of 10 uM.
Measurement: IC50 = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 232.29, ALogP 1.98, HBA 4, HBD 3, PSA 87.82, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCn2c(=O)c3c(c4ccccc4n3C)n(C)c2=O)CC1
InChIKey: PORQJIBOYVIPCB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.54, ALogP 2.02, HBA 8, HBD 0, PSA 64.64, QED 0.47
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCN(CC5CC5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: VYXIZKJRRNWQAK-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 478.6, ALogP 4.75, HBA 5, HBD 1, PSA 59.27, QED 0.42
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)NC(C)C(O)c1ccccc1
InChIKey: KSHOHCPWQBYETG-RCSGAXFDSA-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 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 806.02, ALogP 3.62, HBA 9, HBD 8, PSA 223.87, QED 0.08
Compound (SMILES): CC(C)(C)C(=O)OCOP(=O)(COCCn1cnc2c(N)ncnc21)OCOC(=O)C(C)(C)C
InChIKey: WOZSCQDILHKSGG-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 501.48, ALogP 2.7, HBA 13, HBD 1, PSA 166.98, QED 0.21
Compound (SMILES): C=C1c2ccccc2CC(NC(=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)c2ccccc21
InChIKey: JPVWOKQLLOKBLS-PWNZBVGMSA-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 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 876.11, ALogP 5.86, HBA 8, HBD 7, PSA 203.64, QED 0.06
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)NC(C)c1ccccc1
InChIKey: QMSOVNSNYWLMDM-CBHLHXOBSA-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 775.99, ALogP 4.26, HBA 8, HBD 7, PSA 203.64, QED 0.09
Compound (SMILES): Cn1cc(C2=C(c3cn(C4CCNCC4)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: RELJBNLDXPSLLS-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of Protein kinase C delta
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 424.5, ALogP 3.62, HBA 5, HBD 2, PSA 68.06, QED 0.49
Compound (SMILES): O=S(=O)(NO)c1ccccc1
InChIKey: BRMDATNYMUMZLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 173.19, ALogP 0.35, HBA 3, HBD 2, PSA 66.4, QED 0.63
Compound (SMILES): CCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: SXBDBOGSDLDYIY-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 332.27, ALogP 2.52, HBA 3, HBD 5, PSA 135.29, QED 0.29
Compound (SMILES): O=P(O)(O)C(Nc1ccc(Cl)cn1)P(=O)(O)O
InChIKey: BNMYZGAZFGNKTH-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 302.55, ALogP 0.79, HBA 4, HBD 5, PSA 139.98, QED 0.51
Compound (SMILES): CCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: NSCPCMXKWUFFNL-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 318.24, ALogP 2.13, HBA 3, HBD 5, PSA 135.29, QED 0.31
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: UNNCSLBEGAGSLK-JCZOTTNSSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1177.47
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccncc1)P(=O)(O)O
InChIKey: ZWHKKFUMEGWCKH-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of Trypanosoma cruzi hexokinase in presence of ATP, 2 mM D-glucose and 3 mM MgCl2
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): O=P(O)(O)C(O)(Cc1cccnc1)P(=O)(O)O
InChIKey: IIDJRNMFWXDHID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): CCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: ITCAYUFDTCVNTE-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase).
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 290.19, ALogP 1.35, HBA 3, HBD 5, PSA 135.29, QED 0.34
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(N)=O)NC1=O
InChIKey: HUDNCNKRBYKWKH-HGYOODBQSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 1146.24
Compound (SMILES): CCCCCCCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: KKVZONPEMODBBG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 346.3, ALogP 2.91, HBA 3, HBD 5, PSA 135.29, QED 0.27
Compound (SMILES): CCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: LBPHBRVNBKGYTP-UHFFFAOYSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibitory activity against the human recombinant geranylgeranyl diphosphate synthase (GGPPSase).
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 262.13, ALogP 0.57, HBA 3, HBD 5, PSA 135.29, QED 0.35
Compound (SMILES): CCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: IJEGNOYPWRBKAE-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 276.16, ALogP 0.96, HBA 3, HBD 5, PSA 135.29, QED 0.34
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: GCUVZFXQQBLWJG-CKUVSZACSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 1163.82
Compound (SMILES): COc1ccc(/C=C/c2cc(O)cc(O)c2)cc1
InChIKey: IHVRWFJGOIWMGC-NSCUHMNNSA-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 242.27, ALogP 3.28, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): O=C1C=CC(=O)c2ccccc21
InChIKey: FRASJONUBLZVQX-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of wild type human alpha-synuclein fibrillization expressed in Escherichia coli BL21(DE3)pLysS by thioflavin-T based fluorescence assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 158.16, ALogP 1.62, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): CCC12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)C2C
InChIKey: SEJUQQOPVAUETF-UHFFFAOYSA-N
Target: G_PROTEIN_RECEP_F1_2 domain-containing protein (SINGLE PROTEIN), Cavia porcellus
UniProt: A0A286XTF2
Assay: Displacement of [3H]Naltrindole from DOR in guinea pig brain membranes after 3 hrs by scintillation counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): CN(C)CCSc1cccc(C2(O)CCCCC2)n1
InChIKey: NJQKIZFGISMHHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 280.44, ALogP 2.89, HBA 4, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): CCOC(=O)CSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: IDZBCNLCPPWHLT-SVBPBHIXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 562.69, ALogP 4.12, HBA 7, HBD 2, PSA 110.8, QED 0.27
Compound (SMILES): COc1ccc2c(=O)c(Cn3ccnc3)c(-c3ccccc3)oc2c1
InChIKey: IXJJJDBWGBTNJP-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human adrenal corticoid CYP11B2 expressed in chinese hamster V79 MZh cells
Measurement: IC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 332.36, ALogP 3.71, HBA 5, HBD 0, PSA 57.26, QED 0.57
Compound (SMILES): CC(C)C1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: RXPAPCCJXCSKEB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 279.78, ALogP 2.16, HBA 5, HBD 2, PSA 80, QED 0.87
Compound (SMILES): O=C(c1ccoc1)N(c1ccncc1)C1CCN(CCc2ccccc2)CC1
InChIKey: OSEPPDGMSIYCRF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The ability to displace [3H]naloxone from the Opioid receptor mu 1 isolated from rat brain membrane; >= no displacement
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 375.47, ALogP 4.03, HBA 4, HBD 0, PSA 49.58, QED 0.65
Compound (SMILES): CN(Cc1ccc2nc(N)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: ZRFBRXIIMGWDFH-KRWDZBQOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase using dihydrofolate as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 453.46, ALogP 1.6, HBA 8, HBD 5, PSA 178.97, QED 0.32
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(O)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: XRGFEWIERJRPFJ-KRWDZBQOSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P04818
Assay: Ability to inhibit thymidylate synthase derived from human leukemia K562 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 478.47, ALogP 1, HBA 9, HBD 5, PSA 191.86, QED 0.26
Compound (SMILES): COCC(=O)N(c1ncccn1)C1CCN(CCc2ccccc2)CC1
InChIKey: HMWHTDGHXSPIKD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 354.45, ALogP 2.16, HBA 5, HBD 0, PSA 58.56, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2oc(C)nc2-c2ccc(F)cc2)cc1
InChIKey: CDDVIIQSCCZVKS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 345.4, ALogP 4.25, HBA 4, HBD 0, PSA 60.17, QED 0.71
Compound (SMILES): CCCCCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: AEMREVUQYDCWAW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 321.86, ALogP 3.48, HBA 5, HBD 2, PSA 80, QED 0.79
Compound (SMILES): CC[n+]1ccccc1CN(C(C)=O)C(=O)OCC1COC(OCCC(C)C)C1.[I-]
InChIKey: YFLVEOQCVHITRB-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 393.5, ALogP 2.9, HBA 5, HBD 0, PSA 68.95, QED 0.6
Compound (SMILES): CCCCCCCCCCCCCCCCOC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[I-]
InChIKey: FOZSUDMMSBQRRR-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 547.8, ALogP 7.34, HBA 5, HBD 0, PSA 68.95, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC1CC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)CO1.[I-]
InChIKey: XOMYRVANMJWCSN-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: In vitro inhibition of PAF induced aggregation of rabbit platelets.
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 575.86, ALogP 8.12, HBA 5, HBD 0, PSA 68.95, QED 0.1
Compound (SMILES): CC(C)c1ccc(C=O)cc1
InChIKey: WTWBUQJHJGUZCY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity was evaluated against the oxidation of L-3,4-dihydroxyphenylalanine (L-DOPA) catalyzed by mushroom tyrosinase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 148.2, ALogP 2.62, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): O=C1CN(S(=O)(=O)c2sc3ccccc3c2Cl)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: KJEOZMWINKRLCH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 460.97, ALogP 3.42, HBA 5, HBD 1, PSA 86.37, QED 0.51
Compound (SMILES): CN(C)CCSc1cccc(C2CCCCC2)n1
InChIKey: QPILPLUOWCUQIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 264.44, ALogP 3.78, HBA 3, HBD 0, PSA 16.13, QED 0.75
Compound (SMILES): CCCC1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: BNHYAXPSLKKWBD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): Cc1nc(-c2ccc(Cl)s2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: RGANEMJXHWAHQI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.84, ALogP 3.68, HBA 5, HBD 1, PSA 86.19, QED 0.78
Compound (SMILES): Cc1nc(C2CCCCCC2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: GPXXPSBIFFHUIN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 333.45, ALogP 4.49, HBA 4, HBD 0, PSA 60.17, QED 0.78
Compound (SMILES): CCCC1(C)N=C(N)N=C(N)N1c1cccc(Cl)c1
InChIKey: SKJYINOHXUZOKK-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 279.78, ALogP 2.31, HBA 5, HBD 2, PSA 80, QED 0.89
Compound (SMILES): CC(C)C1(C)N=C(N)N=C(N)N1c1ccc(Cl)cc1
InChIKey: FDDMHKFXNLKISO-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 279.78, ALogP 2.16, HBA 5, HBD 2, PSA 80, QED 0.87