lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2nc(-c3ccccc3I)oc(=O)c2c1
InChIKey: XQOKPVZGYQLUQC-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: Inhibitory activity against C1r serine protease
Measurement: IC50 > 62500 nM (pChEMBL 4.203999996185303)
Descriptors: MW 363.15, ALogP 3.77, HBA 3, HBD 0, PSA 43.1, QED 0.62
Compound (SMILES): Nc1cc2cccnc2c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: QEROEWFWSVQFIF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.26, ALogP 2.79, HBA 5, HBD 1, PSA 94.94, QED 0.57
Compound (SMILES): CNC(=O)CNC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: XSZFUUHZPTXVJI-UXHICEINSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.54, ALogP 1.15, HBA 6, HBD 4, PSA 144.91, QED 0.35
Compound (SMILES): CNC(=O)C(NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)c1ccccc1
InChIKey: IZXHKSIJYAXOFC-DUGVZXTISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 558.64, ALogP 2.89, HBA 6, HBD 4, PSA 144.91, QED 0.25
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O
InChIKey: OMXCPVVQAGTBGJ-PVHODMMVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 588.66, ALogP 2.46, HBA 7, HBD 5, PSA 165.14, QED 0.19
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2[nH]cccc-2n1
InChIKey: GKLBWLVVFREZNG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 460.97, ALogP 3.42, HBA 5, HBD 1, PSA 86.37, QED 0.51
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1cccc(F)c1
InChIKey: ZPYLLHLHJRMHKM-RPBOFIJWSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 519.57, ALogP 3.74, HBA 5, HBD 3, PSA 115.81, QED 0.33
Compound (SMILES): NC1=NC(c2ccc(Oc3ccccc3)cc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: AEUZJUMNQCESKW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIKey: CWZPJPLVHJFENV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 379.32, ALogP 3.4, HBA 6, HBD 0, PSA 92.94, QED 0.51
Compound (SMILES): O=C1CN(S(=O)(=O)/C=C/c2ccc(Cl)s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: ATZNQQCXCDUFKO-XBXARRHUSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity of compound toward human thrombin was evaluated
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 436.95, ALogP 2.87, HBA 5, HBD 1, PSA 86.37, QED 0.67
Compound (SMILES): CC(C)C[C@H](N[C@H](CCN1C(=O)c2cc3ccccc3cc2C1=O)C(=O)O)C(=O)NCc1nnn(C)n1
InChIKey: SHHQJBCQHBRODF-UXHICEINSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Activity against human stromelysin (MMP-3).
Measurement: IC50 = 2976 nM (pChEMBL 5.53000020980835)
Descriptors: MW 507.55, ALogP 1.12, HBA 9, HBD 3, PSA 159.41, QED 0.32
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)cc3cccnc23)c1
InChIKey: SRVUGPYWYLBZNI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.34, ALogP 4.87, HBA 4, HBD 0, PSA 68.92, QED 0.4
Compound (SMILES): NC1=NC(c2ccc(Oc3ccccc3)cc2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: SHTBKDRNGQHNDH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3cccnc3)cc3cccnc23)c1
InChIKey: FSRCBTSVLQDXOV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibitory activity against Phosphodiesterase 4C (PDE4C) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 328.33, ALogP 4.27, HBA 5, HBD 0, PSA 81.81, QED 0.41
Compound (SMILES): N/C1=N/CCCCCCC1
InChIKey: NHHGJWDDKUEZBV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 140.23, ALogP 1.7, HBA 2, HBD 1, PSA 38.38, QED 0.55
Compound (SMILES): O=C(O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIKey: NVNOZTZNKBRSDF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 519, ALogP 3.02, HBA 7, HBD 1, PSA 112.81, QED 0.42
Compound (SMILES): Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIKey: TVKPIDAZMYJGTO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 475, ALogP 3.47, HBA 6, HBD 0, PSA 75.51, QED 0.45
Compound (SMILES): COC(=O)Cn1c(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc2cnccc21
InChIKey: QTWOUIZTPSVGGJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 533.03, ALogP 3.11, HBA 8, HBD 0, PSA 101.81, QED 0.35
Compound (SMILES): NC1=NCCC1
InChIKey: NJBMZYSKLWQXLJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 84.12, ALogP 0.14, HBA 2, HBD 1, PSA 38.38, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: LSLKPVQOFVGVSL-HSZRJFAPSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards histamine H1 receptor of human colon cells was determined
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 606.74, ALogP 4.41, HBA 8, HBD 1, PSA 104.04, QED 0.3
Compound (SMILES): C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: FFUBTEITUNMMOK-FOCLMDBBSA-N
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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): NC1=NCCCN1
InChIKey: PEHDFSFYZKSKGH-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human Neuronal nitric oxide synthase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 99.14, ALogP -0.71, HBA 3, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): NC1=NC(c2cccc(Oc3cccc(C(F)(F)F)c3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: NQOAVWUDLYOSJF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 459.86, ALogP 5.3, HBA 6, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NC1=NC(c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: MNCDAFBBQIQRLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 460.75, ALogP 5.59, HBA 6, HBD 2, PSA 89.23, QED 0.53
Compound (SMILES): CC(C)(C)OCCOc1ccc(-c2nc(-c3cccc(C#N)c3)c[nH]2)cn1
InChIKey: SDXRWXOUFKHXTG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity against Neuropeptide Y receptor type 1
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 4.2, HBA 5, HBD 1, PSA 83.82, QED 0.66
Compound (SMILES): COc1ccc(C=O)c(O)c1
InChIKey: WZUODJNEIXSNEU-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 219.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CN(C)CCSc1nc(-c2ccncc2)cs1
InChIKey: VQVFEOWWKRLYCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor by the displacement of [3H]ketanserin radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 265.41, ALogP 2.86, HBA 5, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): CN(C)CCSc1nc2ccccc2s1
InChIKey: KMWKXYYYWRNCEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards human 5-hydroxytryptamine 2A receptor by the displacement of [3H]ketanserin radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 238.38, ALogP 2.95, HBA 4, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2o1
InChIKey: CTFPGRYHAAMXHC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 461.95, ALogP 3.73, HBA 6, HBD 0, PSA 83.72, QED 0.46
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1nc2cc[nH]cc-2n1
InChIKey: XXSWFEGBSSSQMG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 461.96, ALogP 2.81, HBA 6, HBD 1, PSA 99.26, QED 0.5
Compound (SMILES): COc1ccc(C=O)cc1
InChIKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 136.15, ALogP 1.51, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): Oc1ccc(Cc2nccc3cc(O)c(O)cc23)cc1O
InChIKey: MXQKCNCLQIHHJA-UHFFFAOYSA-N
Target: Caspase-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P55210
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 283.28, ALogP 2.65, HBA 5, HBD 4, PSA 93.81, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: NVWTWHYQHRAFNN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 339.37, ALogP 5.42, HBA 2, HBD 1, PSA 52.47, QED 0.54
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 pre-incubated for 10 mins before substrate addition by enzyme immunoassay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CCCc1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.[K+].[K+].[K+]
InChIKey: BIIJHFCNRCUXHX-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 428.44, ALogP 4.15, HBA 4, HBD 3, PSA 121.13, QED 0.38
Compound (SMILES): CCCOc1ccc(Br)cc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: HHBOWXZOLYQFNY-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 467.79, ALogP 7.62, HBA 2, HBD 1, PSA 37.91, QED 0.32
Compound (SMILES): CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: LCCNCVORNKJIRZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.27, ALogP 3.27, HBA 6, HBD 0, PSA 70.83, QED 0.44
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: PGJYWMVUWDKZMU-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 805.34, ALogP -0.03, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CCCOc1cccc(OCCC)c1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: RYGNZEQECYUPSL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 446.98, ALogP 7.64, HBA 3, HBD 1, PSA 47.14, QED 0.29
Compound (SMILES): CC(C)COc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: FFRLVMNTSSMAOD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the murine glucagon receptor (GGR) expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 402.93, ALogP 7.1, HBA 2, HBD 1, PSA 37.91, QED 0.37
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: QALQZIUEBLVALT-YDPTYEFTSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 800.92, ALogP -0.68, HBA 9, HBD 10, PSA 306.69, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: DEKJJIFFJPAHRM-ORYMTKCHSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 849.79, ALogP 0.08, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: RLBIQVVOMOPOHC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 263.21, ALogP 2.49, HBA 6, HBD 0, PSA 70.83, QED 0.46
Compound (SMILES): CCCNc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: BROAIVAKWDNNHD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 387.91, ALogP 6.89, HBA 2, HBD 2, PSA 40.71, QED 0.38
Compound (SMILES): CCc1cc(-c2cc(NC(=O)C3Cc4ccc5ccccc5c4C3)[nH]n2)ccn1
InChIKey: MYKLSWAEPUDUOD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 382.47, ALogP 4.54, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(O)[C@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: TXQKSMSLZVKQBI-FQEVSTJZSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)NCC(N)=O
InChIKey: OTSNJPKIYDJHBN-ZXYZSCNASA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against hMC4R using HEK293 cells was determined by measuring cAMP accumulation
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 787.95, ALogP 0.05, HBA 9, HBD 9, PSA 281.67, QED 0.03
Compound (SMILES): NOCC(=O)O
InChIKey: NQRKYASMKDDGHT-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 91.07, ALogP -1.04, HBA 3, HBD 2, PSA 72.55, QED 0.43
Compound (SMILES): O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
InChIKey: RXSVYGIGWRDVQC-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human C-terminal HA-tagged DAGLalpha expressed in HEK293F cell membrane fractions using DiFMU-octanoate as substrate by fluorogenic surrogate substrate assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 394.52, ALogP 4.64, HBA 6, HBD 2, PSA 101.38, QED 0.34
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4cccc5ccccc45)CC3)cc12
InChIKey: FYCXANKHKYEXTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its ability inhibit forskolin-stimulated activity of adenylate cyclase coupled to human 5-hydroxytryptamine 1D receptor beta in CHO-K1 cells; value ranges from 2.8-6.5
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 428.54, ALogP 3.55, HBA 4, HBD 2, PSA 74.59, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: HVSUPPZVIPTMEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Radioligand Binding Assay: Membranes prepared as above were resuspended to 1 ug protein/ul (measured by Bradford assay using BSA as standard), and 50 ul were added to each well of a polypropylene 96-well plate containing (per well): 50 ul of buffer (20 mM HEPES, 10 mM MgCl2, 1 mM EDTA, 1 mM EGTA, 100 mM N-methyl-D-gluconate, pH 7.4), 50 ul of 1.5 nM [3H]N-methylspiperone (final concentration 0.3 nM) and reference or D2 test ligand at various concentrations ranging from 50 uM to 50 uM (final concentrations ranging from 10 uM to 10 uM, triplicate determinations for each concentration of D2 test ligand). After a 1.5-hr incubation in the dark at room temperature, the reactions were harvested onto 0.3% PEI-soaked Filtermax GF/A filters (Wallac) and washed three times with ice-cold 50 mM Tris, pH 7.4 using a Perkin-Elmer Filtermate 96-well harvester. The filters were subsequently dried, placed on a hot plate (100° C.), and Melitilex-A (Wallac) scintillant was applied.
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 409.53, ALogP 3.56, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCO
InChIKey: POPPPMLPRVFFPI-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor in the presence of PMSF (expt 3)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): COc1cccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)c1
InChIKey: JXZFKONVCRZNRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Compound was tested for its ability inhibit forskolin-stimulated activity of adenylate cyclase coupled to human 5-hydroxytryptamine 1D receptor beta in CHO-K1 cells; value ranges from 0.24-0.55
Measurement: EC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 408.5, ALogP 2.41, HBA 5, HBD 2, PSA 83.82, QED 0.63
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: SSAVQTWNFLPIDN-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity for human histamine H3 receptor on human colon cells
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 547.59, ALogP 3.87, HBA 8, HBD 1, PSA 113.94, QED 0.3
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O
InChIKey: YLEARPUNMCCKMP-DOFZRALJSA-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 361.53, ALogP 5.33, HBA 2, HBD 2, PSA 66.4, QED 0.29
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 914 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)c2ccccc2)n1
InChIKey: TYRQFXXHSFDACD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 382.85, ALogP 3.75, HBA 6, HBD 2, PSA 104.12, QED 0.5
Compound (SMILES): Nc1nc(N)c(-c2ccccc2)c(CCCOC(=O)c2ccccc2)n1
InChIKey: XTKDYHQTGMASTI-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 348.41, ALogP 3.1, HBA 6, HBD 2, PSA 104.12, QED 0.52
Compound (SMILES): CNNCc1ccc(C(=O)NC(C)C)cc1
InChIKey: CPTBDICYNRMXFX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 221.3, ALogP 1.05, HBA 3, HBD 3, PSA 53.16, QED 0.65
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2n1CCO
InChIKey: NZNFLUOJACWZKX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity of compound toward bovine trypsin was evaluated
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 505.02, ALogP 2.93, HBA 7, HBD 1, PSA 95.74, QED 0.44
Compound (SMILES): O=c1oc(-c2ccccc2[N+](=O)[O-])nc2ccccc12
InChIKey: DWCFIKGNUJGZBZ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 268.23, ALogP 2.76, HBA 5, HBD 0, PSA 86.24, QED 0.53
Compound (SMILES): O=C(O)c1ccc(-c2cc3cccnc3c(-c3cccc(Cl)c3)n2)cc1
InChIKey: WYEOCWCFOOXSMR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 360.8, ALogP 5.32, HBA 3, HBD 1, PSA 63.08, QED 0.54
Compound (SMILES): CCC(=O)C(C[C@H](C)N(C)C)(c1ccccc1)c1ccccc1
InChIKey: USSIQXCVUWKGNF-KRWDZBQOSA-N
Target: Ionotropic glutamate receptor NMDA 1/2D (PROTEIN COMPLEX), Homo sapiens
UniProt: O15399
Assay: Antagonist activity at GluN1/GluN2D receptor (unknown origin) overexpressed in CHO cells assessed as inhibition of Ca2+ flux incubated for 24 hrs in presence of glycine/L-glutamate by FLIPR assay
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 309.45, ALogP 4.29, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CN1CCN(C(=O)c2cc3cccnc3c(-c3cccc([N+](=O)[O-])c3)n2)CC1
InChIKey: ODTOBENNZQIDCO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.4, ALogP 2.59, HBA 6, HBD 0, PSA 92.47, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nccc3cccnc23)c1
InChIKey: OMRFTRYPQRVACI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 251.25, ALogP 3.21, HBA 4, HBD 0, PSA 68.92, QED 0.52
Compound (SMILES): N#Cc1cccc(-c2nc(-c3ccc(C(=O)O)cc3)cc3cccnc23)c1
InChIKey: HDSKSSPIAVPTNS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.37, ALogP 4.53, HBA 4, HBD 1, PSA 86.87, QED 0.59
Compound (SMILES): NC1=NC(c2cccc(Oc3ccccc3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: HEARZUMQNUJZRL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): Cc1ccccc1-c1cc2cccnc2c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: BMEOUAVDMLIXQF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.37, ALogP 5.18, HBA 4, HBD 0, PSA 68.92, QED 0.38
Compound (SMILES): COc1cc2nc(-c3ccccc3I)oc(=O)c2cc1OC
InChIKey: HKRJBRGRGFMQJI-UHFFFAOYSA-N
Target: Kallikrein-5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y337
Assay: KLK5 Assay: Materials: Recombinant human KLK5, Substrate S-2288 (Chromogenics, cat. no. 820852) KLK5 activity was determined at 37° C. in 0.1 M Tris, pH 8.0, 0.15 M NaCl, with final concentrations of 2.5 ug/ml KLK5, 1 mM substrate, 5% DMSO in the presence of 0 uM, 0.1 uM, 1.0 uM and 10 uM of inhibitor, in 96 well plates by measuring absorbance at 405 nm in a plate reader (Spectramax).
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 409.18, ALogP 3.48, HBA 5, HBD 0, PSA 61.56, QED 0.62
Compound (SMILES): NC1=NC(c2cccc(Oc3ccccc3)c2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: YDXKQVGSUIURRL-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): Nc1cc2cccnc2c(-c2cccc([N+](=O)[O-])c2)n1
InChIKey: QEROEWFWSVQFIF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 266.26, ALogP 2.79, HBA 5, HBD 1, PSA 94.94, QED 0.57
Compound (SMILES): NC1=NC(c2ccc(Oc3ccccc3)cc2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: AEUZJUMNQCESKW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): N#Cc1cccc(-c2nc(OS(=O)(=O)C(F)(F)F)cc3cccnc23)c1
InChIKey: CWZPJPLVHJFENV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 379.32, ALogP 3.4, HBA 6, HBD 0, PSA 92.94, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3ccccc3)cc3cccnc23)c1
InChIKey: SRVUGPYWYLBZNI-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 327.34, ALogP 4.87, HBA 4, HBD 0, PSA 68.92, QED 0.4
Compound (SMILES): NC1=NC(c2ccc(Oc3ccccc3)cc2)N(c2ccc(Cl)cc2)C(N)=N1
InChIKey: SHTBKDRNGQHNDH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 391.86, ALogP 4.28, HBA 6, HBD 2, PSA 89.23, QED 0.69
Compound (SMILES): O=[N+]([O-])c1cccc(-c2nc(-c3cccnc3)cc3cccnc23)c1
InChIKey: FSRCBTSVLQDXOV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibitory activity against Phosphodiesterase 4D (PDE4D) from human source expressed in Saccharomyces cerevisiae
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 328.33, ALogP 4.27, HBA 5, HBD 0, PSA 81.81, QED 0.41
Compound (SMILES): NC1=NCCC1
InChIKey: NJBMZYSKLWQXLJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against Inducible nitric oxide synthase
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 84.12, ALogP 0.14, HBA 2, HBD 1, PSA 38.38, QED 0.45
Compound (SMILES): C[C@@H](NC(=O)c1ccc(N(C)C)cc1)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: LSLKPVQOFVGVSL-HSZRJFAPSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards histamine H2 receptor of human colon cells was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 606.74, ALogP 4.41, HBA 8, HBD 1, PSA 104.04, QED 0.3
Compound (SMILES): C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: FFUBTEITUNMMOK-FOCLMDBBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Activators of Leishmania Mexicana Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): NC1=NC(c2cccc(Oc3cccc(C(F)(F)F)c3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: NQOAVWUDLYOSJF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 459.86, ALogP 5.3, HBA 6, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NC1=NC(c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: MNCDAFBBQIQRLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards mutant dihydrofolate reductase (N51I+C59R+S108N+I164L DHFR) of Plasmodium falciparum
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 460.75, ALogP 5.59, HBA 6, HBD 2, PSA 89.23, QED 0.53
Compound (SMILES): CC(C)(C)OCCOc1ccc(-c2nc(-c3cccc(C#N)c3)c[nH]2)cn1
InChIKey: SDXRWXOUFKHXTG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Inhibitory activity against Neuropeptide Y receptor type 2
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 362.43, ALogP 4.2, HBA 5, HBD 1, PSA 83.82, QED 0.66
Compound (SMILES): CN(C)CCSc1nc(-c2ccncc2)cs1
InChIKey: VQVFEOWWKRLYCL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 by the displacement of [3H]spiperone radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 265.41, ALogP 2.86, HBA 5, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): CN(C)CCSc1nc2ccccc2s1
InChIKey: KMWKXYYYWRNCEV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human dopamine receptor D2 by the displacement of [3H]spiperone radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 238.38, ALogP 2.95, HBA 4, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): Oc1ccc(Cc2nccc3cc(O)c(O)cc23)cc1O
InChIKey: MXQKCNCLQIHHJA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 283.28, ALogP 2.65, HBA 5, HBD 4, PSA 93.81, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: NVWTWHYQHRAFNN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 339.37, ALogP 5.42, HBA 2, HBD 1, PSA 52.47, QED 0.54
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 pre-incubated for 10 mins before arachidonic acid substrate addition by enzyme immunoassay
Measurement: IC50 = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CCCOc1ccc(Br)cc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: HHBOWXZOLYQFNY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 1442.12 nM (pChEMBL 5.840000152587891)
Descriptors: MW 467.79, ALogP 7.62, HBA 2, HBD 1, PSA 37.91, QED 0.32
Compound (SMILES): CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: LCCNCVORNKJIRZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.27, ALogP 3.27, HBA 6, HBD 0, PSA 70.83, QED 0.44
Compound (SMILES): CC(C)COc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: FFRLVMNTSSMAOD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 402.93, ALogP 7.1, HBA 2, HBD 1, PSA 37.91, QED 0.37
Compound (SMILES): COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: RLBIQVVOMOPOHC-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 263.21, ALogP 2.49, HBA 6, HBD 0, PSA 70.83, QED 0.46
Compound (SMILES): CCc1cc(-c2cc(NC(=O)C3Cc4ccc5ccccc5c4C3)[nH]n2)ccn1
InChIKey: MYKLSWAEPUDUOD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity of compound was determined by its ability to inhibit NPY induced [Ca2+]i increases in CHO cells which expressed the recombinant human Neuropeptide Y receptor type 5
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 382.47, ALogP 4.54, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(O)[C@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: TXQKSMSLZVKQBI-FQEVSTJZSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) 
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): NOCC(=O)O
InChIKey: NQRKYASMKDDGHT-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 91.07, ALogP -1.04, HBA 3, HBD 2, PSA 72.55, QED 0.43
Compound (SMILES): O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
InChIKey: RXSVYGIGWRDVQC-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human recombinant DAGLalpha overexpressed in african green monkey COS7 cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.52, ALogP 4.64, HBA 6, HBD 2, PSA 101.38, QED 0.34
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4cccc5ccccc45)CC3)cc12
InChIKey: FYCXANKHKYEXTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its ability to inhibit forskolin-stimulated activity of adenylate cyclase coupled to human 5-hydroxytryptamine 1A receptor in HeLa cells; value ranges from 95-320
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 428.54, ALogP 3.55, HBA 4, HBD 2, PSA 74.59, QED 0.49
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: HVSUPPZVIPTMEM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Beta-Arrestin Recruitment (Tango) Assay: Recruitment of β-arrestin to agonist-stimulated D2 receptors was performed using a previously described Tango-type assay (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). Briefly, HTLA cells stably expressing β-arrestin-TEV protease and a tetracycline transactivator-driven luciferase were plated in 15-cm dishes in DMEM containing 10% fetal bovine serum and transfected (via calcium phosphate) with 20 μg of a D2V2-TCS-tTA construct (Barnea et al., Proc. Natl. Acad. Sci. USA 105:64 (2008)). The next day, cells were plated in white, clear-bottom, 384-well plates (Greiner, 10,000 cells/well, 50 μl/well) in DMEM containing 1% dialyzed fetal bovine serum. The following day, the cells were challenged with 10 μl/well of reference agonist (6 μM) or D2 test ligand (6 μM)±reference agonist prepared in HBS, 20 mM HEPES, pH 7.4, 18% DMSO (final ligand concentrations were 1 μM, final DMSO concentration was 3%).
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 409.53, ALogP 3.56, HBA 5, HBD 1, PSA 54.04, QED 0.68
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCC(C)C(=O)NCCO
InChIKey: POPPPMLPRVFFPI-ZKWNWVNESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor in the presence of PMSF (expt 4)
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 361.57, ALogP 5.49, HBA 2, HBD 2, PSA 49.33, QED 0.28
Compound (SMILES): COc1cccc(N2CCN(C(=O)COc3ccc4[nH]cc(CCN)c4c3)CC2)c1
InChIKey: JXZFKONVCRZNRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested for its ability to inhibit forskolin-stimulated activity of adenylate cyclase coupled to human 5-HT 1A receptor in HeLa cells; value ranges from 85-370
Measurement: EC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 408.5, ALogP 2.41, HBA 5, HBD 2, PSA 83.82, QED 0.63
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCC(=O)O
InChIKey: YLEARPUNMCCKMP-DOFZRALJSA-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 361.53, ALogP 5.33, HBA 2, HBD 2, PSA 66.4, QED 0.29
Compound (SMILES): CC(=O)Oc1cc(C(C)C)c(OCCN(C)C)cc1C
InChIKey: VRYMTAVOXVTQEF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 279.38, ALogP 2.98, HBA 4, HBD 0, PSA 38.77, QED 0.59
Compound (SMILES): NC(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: WTDRDQBEARUVNC-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 197.19, ALogP 0.05, HBA 4, HBD 4, PSA 103.78, QED 0.51
Compound (SMILES): Nc1nc(N)c(-c2cccc(Cl)c2)c(CCCOC(=O)c2ccccc2)n1
InChIKey: TYRQFXXHSFDACD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: In vitro anti-plasmodial activity against Plasmodium falciparum dihydrofolate reductase wild type (TM4/8.2)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 382.85, ALogP 3.75, HBA 6, HBD 2, PSA 104.12, QED 0.5