lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCCCc1ccccc1
InChIKey: CQGGQNFRJIAPHA-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 326.4, ALogP 2.1, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): CN1C2CCC1C(c1ncc(-c3ccccc3)o1)C(c1ccc(Cl)cc1)C2
InChIKey: ORVMQQOZCWAYLJ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards Norepinephrine transporter was determined using NE[3H]Nisoxetine as radioligand
Measurement: IC50 = 496 nM (pChEMBL 6.300000190734863)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): Cn1cnc2c1C1=NCCN1C(=O)N2
InChIKey: VOPGWGQXLVOCPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 40900 nM (pChEMBL 4.389999866485596)
Descriptors: MW 191.19, ALogP 0.03, HBA 4, HBD 1, PSA 62.52, QED 0.63
Compound (SMILES): CC(C)CC(C(=O)NO)C(=O)NCCCc1ccccc1
InChIKey: XKYMHQLYNCGEBF-UHFFFAOYSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Plasmodium falciparum FcB1/Columbia
UniProt: O96935
Assay: Inhibition of Plasmodium falciparum FcB1 M1 aminopeptidase
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 292.38, ALogP 1.9, HBA 3, HBD 3, PSA 78.43, QED 0.3
Compound (SMILES): CCCCN1CCC(COC(=O)c2cc(I)c(N)c3c2OCCO3)CC1
InChIKey: FCKKCDRMGKXQDK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]GR113808 from human recombinant 5HT4 receptor expressed in HEK293 cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 474.34, ALogP 3.31, HBA 6, HBD 1, PSA 74.02, QED 0.39
Compound (SMILES): CCCNC(=O)N1N=C(c2ccc(N)cc2)c2cc3c(cc2C1C)OCO3
InChIKey: OFUDZKKOKPGXOH-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 366.42, ALogP 3.25, HBA 5, HBD 2, PSA 89.18, QED 0.82
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: UMJZICCVSZNIFJ-MYGWSCCLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Evaluated for agonist activity against mouse Melanocortin 1 receptor using mMC1R assay
Measurement: EC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 1042.19
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: GGYWLZFXFKFWKL-MYJAXEPASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Evaluated for agonist activity against mouse Melanocortin 1 receptor using mMC1R assay
Measurement: EC50 = 0.039 nM (pChEMBL 10.40999984741211)
Descriptors: MW 1074.26
Compound (SMILES): O=C(NO)C(Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: WKIMWNKNDQXNCK-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of Matrix metalloprotease-8 (Human neutrophil collagenase, MMP-8)
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 298.34, ALogP 1.67, HBA 3, HBD 3, PSA 78.43, QED 0.43
Compound (SMILES): CC1=C(CCOC(=O)C2=CC2)c2cc3[nH]c(cc4[nH]c(cc5nc(cc1n2)C(C)=C5CCC(=O)O)c(CCC(=O)O)c4C)c(CCOC(=O)C1=CC1)c3C
InChIKey: BVEOSMIZFYTGKJ-YAUQGLDISA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibition of HIV-2 protease in 5%DMSO
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 730.82, ALogP 7.35, HBA 8, HBD 4, PSA 184.56, QED 0.12
Compound (SMILES): CC1=C(C(COC(=O)c2ccc(N(C)C)cc2)OC(=O)c2ccc(N(C)C)cc2)c2cc3nc(cc4[nH]c(cc5[nH]c(cc1n2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)C(C(COC(=O)c1ccc(N(C)C)cc1)OC(=O)c1ccc(N(C)C)cc1)=C3C
InChIKey: HJPJSEJRKLZTII-YFTOVEINSA-N
Target: Human immunodeficiency virus type 2 pol protein (SINGLE PROTEIN), Human immunodeficiency virus 2
UniProt: P88142
Assay: Inhibition of HIV-2 protease in 5%DMSO
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 1219.41
Compound (SMILES): c1ccc2c(Cn3ccnc3)c[nH]c2c1
InChIKey: FRADTKAUXQUOIJ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibition of TXA2 synthetase from human platelets
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 197.24, ALogP 2.41, HBA 2, HBD 1, PSA 33.61, QED 0.67
Compound (SMILES): O=C(O)CCn1c(C2CC2)c(Cn2ccnc2)c2ccccc21
InChIKey: ZSVVMGSKXAVCTQ-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of PGI-2 synthetase from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 3.24, HBA 4, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: NVIBFTUPAARCBA-MYGWSCCLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Evaluated for agonist activity against mouse Melanocortin 1 receptor using mMC1R assay
Measurement: EC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 1150.09
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: XKNNYYXDOBIKRE-MYGWSCCLSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Evaluated for agonist activity at cloned Melanocortin 3 receptor
Measurement: EC50 = 0.063 nM (pChEMBL 10.199999809265137)
Descriptors: MW 1058.64
Compound (SMILES): Cc1c(CN(C=O)c2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: SNJHJFBATIFPBS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory concentration against rat liver dihydrofolate reductases
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 377.24, ALogP 2.97, HBA 6, HBD 2, PSA 111.02, QED 0.68
Compound (SMILES): O=C(O)CCn1cc(Cn2ccnc2)c2cc(Cl)ccc21
InChIKey: GXEFPEQGJAGVKU-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of PGI-2 synthetase from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.75, ALogP 3.01, HBA 4, HBD 1, PSA 60.05, QED 0.79
Compound (SMILES): COC(=O)C1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: SRIVMBLSTKPNMK-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 57.8 nM (pChEMBL 7.239999771118164)
Descriptors: MW 317.34, ALogP 3.91, HBA 4, HBD 0, PSA 40.46, QED 0.67
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Oc2c(Cl)cccc2-n2cccc21
InChIKey: PGDWEEZRRKJANX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 380.83, ALogP 5.05, HBA 4, HBD 0, PSA 43.7, QED 0.62
Compound (SMILES): Cc1c(CN(C=O)c2cc(Cl)c(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: CIURVVJJFVTBEE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 411.68, ALogP 3.62, HBA 6, HBD 2, PSA 111.02, QED 0.5
Compound (SMILES): COc1ccc2c(c1)c(Cn1ccnc1)cn2CCC(=O)O
InChIKey: FLRZFWPQWRGGNA-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of PGI-2 synthetase from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 2.37, HBA 5, HBD 1, PSA 69.28, QED 0.76
Compound (SMILES): Cc1ccc2c(c1)c(Cn1ccnc1)cn2CCC(=O)O
InChIKey: VYUHFQSTEVDLCB-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of PGI-2 synthetase from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 283.33, ALogP 2.67, HBA 4, HBD 1, PSA 60.05, QED 0.78
Compound (SMILES): CC(C)c1c(Cn2ccnc2)c2ccccc2n1CCC(=O)O
InChIKey: SWCVUCGNOPVPNZ-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of PGI-2 synthetase from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 311.39, ALogP 3.48, HBA 4, HBD 1, PSA 60.05, QED 0.76
Compound (SMILES): O=C(O)CCn1cc(Cn2ccnc2)c2ccccc21
InChIKey: OYFYHWCPIXGZGF-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of PGI-2 synthetase from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.3, ALogP 2.36, HBA 4, HBD 1, PSA 60.05, QED 0.77
Compound (SMILES): CN1C(=O)N2CCN=C2c2c1ncn2C
InChIKey: QBOINHXJZDXIDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 205.22, ALogP 0.05, HBA 4, HBD 0, PSA 53.73, QED 0.6
Compound (SMILES): CN1C(=O)N2CCCCC/N=C\2c2c1ncn2C
InChIKey: ZHCNOZKIWSHGQW-QBFSEMIESA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 247.3, ALogP 1.22, HBA 4, HBD 0, PSA 53.73, QED 0.69
Compound (SMILES): CSc1ccccc1NCc1c[nH]cn1
InChIKey: HHQOMPROOBMQGY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 219.31, ALogP 2.74, HBA 3, HBD 2, PSA 40.71, QED 0.78
Compound (SMILES): CC1CN=C2c3c(ncn3C)N(C)C(=O)N21
InChIKey: HKISLJPSAZWGQZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 64600 nM (pChEMBL 4.190000057220459)
Descriptors: MW 219.25, ALogP 0.44, HBA 4, HBD 0, PSA 53.73, QED 0.64
Compound (SMILES): Nc1c(/N=N/c2ccc(-c3ccc(/N=N/c4cc(S(=O)(=O)O)c5ccccc5c4N)cc3)cc2)cc(S(=O)(=O)O)c2ccccc12
InChIKey: HFHIDKQMGIGARX-ATXIYDNESA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: PUBCHEM_BIOASSAY: Alpha-synuclein ThS binding assay. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 423.25 nM (pChEMBL 6.369999885559082)
Descriptors: MW 652.71, ALogP 8.15, HBA 10, HBD 4, PSA 210.22, QED 0.07
Compound (SMILES): CCC1CN2C(=O)N(C)c3[nH]c(-c4ccccc4)nc3C2=N1
InChIKey: RGDHRCXUMURWBJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 295.35, ALogP 2.49, HBA 3, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CCC1CN2C(=O)N(C)c3nc(-c4ccccc4)n(C)c3C2=N1
InChIKey: CJKUBRUCGUVLII-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 19200 nM (pChEMBL 4.71999979019165)
Descriptors: MW 309.37, ALogP 2.5, HBA 4, HBD 0, PSA 53.73, QED 0.86
Compound (SMILES): COc1cccc(S(=O)(=O)N2CCC[C@@H]2CCN2CCC(C)CC2)c1
InChIKey: SIGPAXROBLPQJS-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards 5-hydroxytryptamine 7 receptor (a) (human cloned receptor) in HEK 293 cells using [3H]5-CT as radioligand.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 366.53, ALogP 2.97, HBA 4, HBD 0, PSA 49.85, QED 0.78
Compound (SMILES): CN1C(=O)N2CCCN=C2c2c1nc(Cl)n2C
InChIKey: VOOZYTJYQJKHRZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity to the adenosine A2A receptor by displacement of [3H]CGS-21680 in rat brain striatal membrane
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 253.69, ALogP 1.1, HBA 4, HBD 0, PSA 53.73, QED 0.7
Compound (SMILES): COc1cc(NCC2CNc3nc(N)nc(N)c3C2C)cc(OC)c1OC
InChIKey: CIGWTUUVUZUHOF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 374.45, ALogP 1.92, HBA 9, HBD 4, PSA 129.57, QED 0.6
Compound (SMILES): Nc1nc(N)c2nc(COC(=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: WNHAUPDSBGEACT-LBPRGKRZSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Ability to inhibit recombinant rat liver dihydrofolate reductase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.41, ALogP -0.01, HBA 11, HBD 5, PSA 233.6, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: DOUMFZQKYFQNTF-WUTVXBCWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase using labelled oligonucleotide substrate in presence of bovine serum albumin by ELISA
Measurement: IC50 = 63500 nM (pChEMBL 4.199999809265137)
Descriptors: MW 360.32, ALogP 1.76, HBA 7, HBD 5, PSA 144.52, QED 0.3
Compound (SMILES): Nc1nc(N)c2cc(COC(=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: ZNUDIEOBFLPDJF-INIZCTEOSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Ability to inhibit recombinant rat liver dihydrofolate reductase.
Measurement: IC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 467.44, ALogP 1.2, HBA 9, HBD 5, PSA 207.82, QED 0.28
Compound (SMILES): COCCCN1CCC(NC(=O)c2cc(Cl)c(N)c3c2OCC3)CC1
InChIKey: ZPMNHBXQOOVQJL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Agonist activity at rat 5HT4e receptor expressed in HEK293 cells assessed as cAMP level after 30 mins by HTRF assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 367.88, ALogP 2.09, HBA 5, HBD 2, PSA 76.82, QED 0.59
Compound (SMILES): Nc1nnc2c3ccccc3n(Cc3ccccc3)c2c1-c1ccccc1Cl
InChIKey: AYSYJODTJVPFIF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B from rat liver mitochondria
Measurement: IC50 = 35400 nM (pChEMBL 4.449999809265137)
Descriptors: MW 384.87, ALogP 5.54, HBA 4, HBD 1, PSA 56.73, QED 0.44
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)N[C@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: GPZFXSWMDFBRGS-MJRJWQSSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by thioflavin T fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 359.33, ALogP 1.33, HBA 6, HBD 6, PSA 147.32, QED 0.34
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: OQCUZRRTKCFWET-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor (human cloned receptor) in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 405.39, ALogP 4.27, HBA 3, HBD 0, PSA 40.62, QED 0.73
Compound (SMILES): CCCCCCOc1nccnc1C1CN2CCC1CC2
InChIKey: MDWBNTHXCKLFDO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 289.42, ALogP 3.24, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: YVZIBNGIENXYSE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 380.83, ALogP 3.74, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): CCOc1ccc(-c2c(Cl)ncn2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: OLEQDDGYTJTQBS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 412.3, ALogP 3.89, HBA 5, HBD 1, PSA 87.21, QED 0.69
Compound (SMILES): CCOC(=O)C(=O)C(Cc1ccc(Cl)cc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: NRIVSUPNDJUWHY-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 503, ALogP 3.84, HBA 6, HBD 2, PSA 110.8, QED 0.34
Compound (SMILES): CCOC(=O)C(=O)C(CCSC)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: NQTCNKWSPHAXMS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 452.57, ALogP 2.7, HBA 7, HBD 2, PSA 110.8, QED 0.35
Compound (SMILES): CC1CCN(CC[C@H]2CCCN2S(=O)(=O)c2cccc(Br)c2)CC1
InChIKey: JBIWUVRCMUOUNK-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor (human cloned receptor) in CHO cells using [3H]5-HT as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 415.4, ALogP 3.72, HBA 3, HBD 0, PSA 40.62, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cccc(Cl)c2Cl)cc1
InChIKey: DRWRPFLWKLAFLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 401.7, ALogP 4.9, HBA 4, HBD 0, PSA 51.96, QED 0.63
Compound (SMILES): CCC(C1=C(O)OC(CCc2ccccc2)(CCc2ccccc2)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: ZIPRCBSHTYXVAH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 599.75, ALogP 6.48, HBA 7, HBD 2, PSA 110.52, QED 0.19
Compound (SMILES): Cc1cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl
InChIKey: YDUPYYYSVNHBLL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 381.28, ALogP 4.56, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): COc1cc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)ccc1C
InChIKey: PWDIVSKRUYJJTH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 376.87, ALogP 3.91, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): COc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: TYOPHOWLIWUDSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.87, ALogP 3.91, HBA 5, HBD 0, PSA 61.19, QED 0.69
Compound (SMILES): Cc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1F
InChIKey: SJJVIJKGAXQXSH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 364.83, ALogP 4.04, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CC(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21
InChIKey: SJEIIHOXPXOSSN-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 331.37, ALogP 4.57, HBA 4, HBD 0, PSA 40.46, QED 0.65
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(C#N)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: IZRHUCNGDZLGAW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 446.64, ALogP 6.59, HBA 3, HBD 1, PSA 66.03, QED 0.56
Compound (SMILES): CN(C)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: ROZBXXFOBQMJQB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 346.39, ALogP 4.39, HBA 4, HBD 0, PSA 43.7, QED 0.69
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2ccc(C)cc2)Oc2ccccc2-n2cccc21
InChIKey: DUPMTWWDEZKFAZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 388.47, ALogP 5.48, HBA 4, HBD 0, PSA 43.7, QED 0.59
Compound (SMILES): Cc1ccc(C2=C(OC(=O)N(C)C)c3cccn3-c3ccccc3O2)cc1
InChIKey: KVEJUNNTLYYMDH-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 360.41, ALogP 4.7, HBA 4, HBD 0, PSA 43.7, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: LUIVPHJNMUTNHC-JMNYKWSOSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from human NPFFR1 expressed in HEK293 cells incubated for 2 hrs by scintillation counting method
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1111.32
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2ccccc2)Oc2ccccc2-n2cccc21
InChIKey: ZLLBRSQVPPSYMP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 374.44, ALogP 5.17, HBA 4, HBD 0, PSA 43.7, QED 0.63
Compound (SMILES): CCN(CC)C(=O)c1ccccc1OCC1=NCCN1
InChIKey: RQXPJRXQQKFJSK-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of recombinant human adrenergic, alpha-1B receptor expressed in rat-1 fibroblasts determined via calcium mobilization through Gq coupled PLC pathway
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.35, ALogP 1.55, HBA 4, HBD 1, PSA 53.93, QED 0.86
Compound (SMILES): Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1
InChIKey: JAUOIFJMECXRGI-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 310.83, ALogP 4.02, HBA 2, HBD 1, PSA 24.92, QED 0.79
Compound (SMILES): Cc1nc(Cl)c(-c2ccc(F)cc2)n1-c1ccc(S(C)(=O)=O)cc1
InChIKey: QYZKVFYBYMIQMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.83, ALogP 4.04, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CCn1c2ccccc2c2nnc(N)c(-c3ccc(C(C)C)cc3)c21
InChIKey: UHLCKMZBVHYPJK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of Monoamine oxidase B from rat liver mitochondria
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 330.44, ALogP 4.98, HBA 4, HBD 1, PSA 56.73, QED 0.58
Compound (SMILES): CCN(CC)c1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: IKKRFZWQNJAIGD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 403.94, ALogP 4.44, HBA 5, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2ccc(N)cc2)cc1
InChIKey: LMZDRYRJZROMAW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 187 nM (pChEMBL 6.730000019073486)
Descriptors: MW 347.83, ALogP 3.18, HBA 5, HBD 1, PSA 77.98, QED 0.74
Compound (SMILES): CCS(=O)(=O)c1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: VJKGHEGTUBBEFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.93, ALogP 3.39, HBA 6, HBD 0, PSA 86.1, QED 0.63
Compound (SMILES): CC(=O)OC1=C(c2ccc(Cl)cc2)Sc2ccccc2-n2cccc21
InChIKey: QPLIUHBKNKNSRD-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral-type benzodiazepine receptor (PBR) from rat cortex homogenate using [3H]-PK 11195 as radioligand
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 367.86, ALogP 5.63, HBA 4, HBD 0, PSA 31.23, QED 0.55
Compound (SMILES): c1ccc(N2CCCCC2)c(NCC2=NCCN2)c1
InChIKey: GHCVLCQQNTYWFS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.37, ALogP 2.09, HBA 4, HBD 2, PSA 39.66, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1ccccc1OCc1c[nH]cn1
InChIKey: ATKNWVZEWKNQHH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Activation of human alpha-1B adrenergic receptors expressed in rat-1 fibroblasts
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 273.34, ALogP 2.47, HBA 3, HBD 1, PSA 58.22, QED 0.88
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(Cl)nc(Cl)c2-c2ccc(F)cc2)cc1
InChIKey: MTRLSYDWHIABRI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.25, ALogP 4.39, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): CC(=O)Nc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: FYJQUIIDEBFBFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.86, ALogP 3.55, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(N)cn3)c2)C(C)(C)C)=C(O)O1
InChIKey: DNBXWLQLYIKUPU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 577.75, ALogP 6.53, HBA 7, HBD 3, PSA 131.61, QED 0.25
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc(C(F)(F)F)cn3)c2)C(C)(C)C)=C(O)O1
InChIKey: NEWRECHCXPLPKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 630.73, ALogP 7.96, HBA 6, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3cn(C)cn3)c2)C2CC2)=C(O)O1
InChIKey: PVJUYCWYBBHZNR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 549.69, ALogP 5.65, HBA 7, HBD 2, PSA 110.52, QED 0.32
Compound (SMILES): CCCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: MSLYBTUYFAYWQS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 481.59, ALogP 3.15, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): CCNC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: WJDCRUSBRSNMME-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 467.57, ALogP 2.76, HBA 5, HBD 3, PSA 113.6, QED 0.42
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)cnc2Cl)cc1
InChIKey: JZLUVOZEPTWSOZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.8, ALogP 3.74, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CC(=O)OC1=C(c2ccccc2)Sc2ccc(C)cc2-n2cccc21
InChIKey: AAHGDCOQBZOQPP-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from rat peripheral (mitochondrial) benzodiazepine receptor
Measurement: IC50 = 675 nM (pChEMBL 6.170000076293945)
Descriptors: MW 347.44, ALogP 5.28, HBA 4, HBD 0, PSA 31.23, QED 0.59
Compound (SMILES): N#C/C(=C\c1cccs1)c1nc2ccccc2[nH]1
InChIKey: MDVSLHGZTWHJMW-CSKARUKUSA-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 251.31, ALogP 3.69, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): Cc1ccc(/C=C(\C#N)c2nc3ccccc3[nH]2)s1
InChIKey: JTYKDXRADVCINF-DHZHZOJOSA-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 = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 265.34, ALogP 4, HBA 3, HBD 1, PSA 52.47, QED 0.71
Compound (SMILES): CCOC(=O)C(=O)C(Cc1ccccc1)NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1
InChIKey: HXBBAHFTXYKHGX-UHFFFAOYSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibitory activity of alpha-ketoesters towards papain at pH 6.0
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 468.55, ALogP 3.19, HBA 6, HBD 2, PSA 110.8, QED 0.37
Compound (SMILES): Cc1nc(Cl)n(-c2ccc(F)cc2)c1-c1ccc(S(C)(=O)=O)cc1
InChIKey: NAUBUHLGUBYXRS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 364.83, ALogP 4.04, HBA 4, HBD 0, PSA 51.96, QED 0.7
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(CO)nc(Cl)c2-c2ccc(F)cc2)cc1
InChIKey: IPGSGLPYAZCNFQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.83, ALogP 3.23, HBA 5, HBD 1, PSA 72.19, QED 0.75
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(N)=O
InChIKey: JKZCALXNJCQERK-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 439.51, ALogP 2.11, HBA 5, HBD 3, PSA 127.59, QED 0.46
Compound (SMILES): CC(C)Oc1ccc(-c2c(Cl)ncn2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: HIEPWEWYJKUHPQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.89, ALogP 4.38, HBA 5, HBD 0, PSA 61.19, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(CF)n2-c2ccc(F)cc2)cc1
InChIKey: CGXGNSVMEYJCDU-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.37, ALogP 3.55, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(CO)n2-c2ccc(F)cc2)cc1
InChIKey: IEANRBNTTHPEKN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 2.57, HBA 5, HBD 1, PSA 72.19, QED 0.79
Compound (SMILES): CS(=O)(=O)c1ccc(-n2cnc(Cl)c2-c2cccc(F)c2)cc1
InChIKey: INMJJMYWGAGFLY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 350.8, ALogP 3.74, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(Cl)nc(Cl)n2-c2ccc(F)cc2)cc1
InChIKey: JPDURFQHFGMZJO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 385.25, ALogP 4.39, HBA 4, HBD 0, PSA 51.96, QED 0.67
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(Br)ncn2-c2ccc(F)cc2)cc1
InChIKey: SYKPKJIVDGIXBJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 395.25, ALogP 3.84, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CC(C)CC(NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)C(=O)OCc1ccccc1
InChIKey: RICWCUBNTCWPPW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 530.62, ALogP 4.37, HBA 6, HBD 2, PSA 110.8, QED 0.25
Compound (SMILES): CN1C(=O)c2c(c3c4ccccc4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4ccccc4c23)C1=O
InChIKey: URLWTPJXRLXCMF-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 501.5, ALogP 1.63, HBA 8, HBD 5, PSA 148.25, QED 0.23
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(c1ccccc1)c1ccccc1
InChIKey: PRVNMMSXHWFZAQ-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 557.69, ALogP 4.74, HBA 5, HBD 3, PSA 113.6, QED 0.25
Compound (SMILES): CCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: YCUNEQYBXNSSJK-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 366.89, ALogP 4.67, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): O=C(NNC(=O)c1ccccc1)c1ccccc1
InChIKey: GRRIYLZJLGTQJX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV-1 integrase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 240.26, ALogP 1.76, HBA 2, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): Cc1ncc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccc(F)cc1
InChIKey: XWILVGNOWIKYOM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 330.38, ALogP 3.39, HBA 4, HBD 0, PSA 51.96, QED 0.74
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Br)n2-c2ccc(F)cc2)cc1
InChIKey: POLQBDHDUMYFFH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 395.25, ALogP 3.84, HBA 4, HBD 0, PSA 51.96, QED 0.68
Compound (SMILES): CCC(C1=C(O)OC(CCC2CC2)(CCC2CC2)CC1=O)c1cccc(NS(=O)(=O)c2cn(C)cn2)c1
InChIKey: JXMMIWDWHVCNTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 527.69, ALogP 5.59, HBA 7, HBD 2, PSA 110.52, QED 0.37
Compound (SMILES): O=CN1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: QGLIUOLEDZMNSF-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 338.84, ALogP 3.89, HBA 2, HBD 0, PSA 33.2, QED 0.74
Compound (SMILES): C[C@H](COc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CRNZBMDVSSPQJI-DPHITLOKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tissue
Measurement: Ki = 7420 nM (pChEMBL 5.130000114440918)
Descriptors: MW 435.87, ALogP 0.97, HBA 10, HBD 4, PSA 134.78, QED 0.4
Compound (SMILES): COc1nccnc1C1CN2CCC1CC2
InChIKey: OEYQDJCWRCJOFY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 219.29, ALogP 1.29, HBA 4, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCNC(=O)c2ccc(O)nc2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: OVMOWLWODHONQF-WEAPTXNRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 590.66, ALogP -1.7, HBA 9, HBD 8, PSA 239.93, QED 0.1
Compound (SMILES): N=C(N)N1CCC[C@H](NC(=O)CNC(=O)[C@@H](CCCNC(=O)c2cnccn2)NS(=O)(=O)Cc2ccccc2)C1O
InChIKey: VXYFKTJCQBMOEF-WEAPTXNRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human Thrombin (FIIa).
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 589.68, ALogP -1.62, HBA 9, HBD 7, PSA 232.59, QED 0.08
Compound (SMILES): CN1C2CCC1C(c1nnc(-c3ccccc3)o1)C(c1ccc(Cl)cc1)C2
InChIKey: BTMJKIPIYJYOOV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards Norepinephrine transporter was determined using NE[3H]Nisoxetine as radioligand
Measurement: IC50 = 929 nM (pChEMBL 6.03000020980835)
Descriptors: MW 379.89, ALogP 5.12, HBA 4, HBD 0, PSA 42.16, QED 0.63
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)NCC3CCC(CNCc4cc(O)nc(O)n4)CC3)o1)C(C)(C)CCC2(C)C
InChIKey: WMOPKFGSRKWBOI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity to rat gonadotropin-releasing hormone receptor
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 574.77, ALogP 6.06, HBA 7, HBD 4, PSA 120.51, QED 0.25
Compound (SMILES): CCCCCSc1nccnc1C1CN2CCC1CC2
InChIKey: WAXGMOGKCYAQRT-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against muscarinic acetylcholine receptor M1 in rat brain, using [3H]-Pz as the radioligand.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 291.46, ALogP 3.57, HBA 4, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(Cl)n2-c2ccc(F)cc2)cc1
InChIKey: ZGZOFFQVDKSXOD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 350.8, ALogP 3.74, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cncn2-c2ccc(F)cc2)cc1
InChIKey: UYTYTRWOINBBQQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 316.36, ALogP 3.08, HBA 4, HBD 0, PSA 51.96, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(Cl)ncn2-c2ccc(F)cc2)cc1
InChIKey: DVQNFVNASDKKFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.8, ALogP 3.74, HBA 4, HBD 0, PSA 51.96, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(C(=O)c3ccccc3)n2-c2ccc(F)cc2)cc1
InChIKey: PFDLSVYYAZJPGK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 420.47, ALogP 4.31, HBA 5, HBD 0, PSA 69.03, QED 0.45
Compound (SMILES): CCCC1(CCc2ccccc2)CC(=O)C(C(c2cccc(NS(=O)(=O)c3ccc([N+](=O)[O-])cn3)c2)C(C)(C)C)=C(O)O1
InChIKey: WINAHSUXHFABLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in a cell culture assay using HIV-1 IIIB infected H9 cells.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 607.73, ALogP 6.85, HBA 8, HBD 2, PSA 148.73, QED 0.18
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCCc1ccccc1
InChIKey: SFXFJMNNVMLAHN-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 495.62, ALogP 3.54, HBA 5, HBD 3, PSA 113.6, QED 0.27
Compound (SMILES): CCC(NC(=O)C(CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCCc1ccccc1
InChIKey: QDIFXVWJRNFSAW-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Bos taurus
UniProt: P07688
Assay: Inhibition of alpha-keto esters towards cathepsin B at pH 5.2
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 481.59, ALogP 3.15, HBA 5, HBD 3, PSA 113.6, QED 0.38
Compound (SMILES): CCCC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: DJUHRAPXNFPKDW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: Binding affinity to histamine H1 receptor in rat brain membranes was evaluated using [3H]-pyrilamine as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 380.92, ALogP 5.06, HBA 2, HBD 0, PSA 33.2, QED 0.73
Compound (SMILES): C[C@@H](COc1ccccc1)Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CRNZBMDVSSPQJI-QHOAOGIMSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2A receptor of rat striatal tissue
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 435.87, ALogP 0.97, HBA 10, HBD 4, PSA 134.78, QED 0.4
Compound (SMILES): CS(=O)(=O)c1ccc(-n2c(-c3ccc(F)cc3)cnc2CO)cc1
InChIKey: AJVZIZVRJUQYSL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (COX-2) in 143982 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 346.38, ALogP 2.57, HBA 5, HBD 1, PSA 72.19, QED 0.79
Compound (SMILES): O=C(O)CCn1cc(Cn2ccnc2)c2ccc(C(F)(F)F)cc21
InChIKey: FCRJDZGYFRUGDG-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of PGI-2 synthetase from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 337.3, ALogP 3.38, HBA 4, HBD 1, PSA 60.05, QED 0.78
Compound (SMILES): CN(C)c1ccc2c(c1)c(Cn1ccnc1)cn2CCC(=O)O
InChIKey: JRDLUHISHSIQHY-UHFFFAOYSA-N
Target: Prostacyclin synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16647
Assay: Inhibition of PGI-2 synthetase from porcine aorta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.37, ALogP 2.43, HBA 5, HBD 1, PSA 63.29, QED 0.76