lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZQWBOKJVVYNKTL-AUEPDCJTSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.75, ALogP 6.57, HBA 5, HBD 0, PSA 38.89, QED 0.26
Compound (SMILES): O=C1Nc2c(ccc(Cl)c2Cl)/C1=N\O
InChIKey: CVOUSAVHMDXCKG-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92952
Assay: Positive modulation of SK1 in HEK293 cells in presence of Ca2+ by patch-clamp method
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 231.04, ALogP 2.12, HBA 3, HBD 2, PSA 61.69, QED 0.53
Compound (SMILES): CC(C)C[C@H](/C=C/CNC(=O)[C@H](Cc1ccccc1)NC(=O)c1ccc(F)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: OXILFLCUDLSQBZ-WHECAKDPSA-N
Target: Neuropeptide FF receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X5
Assay: Displacement of (D-[125I]Tyr1, MePhe3)-NPFF from NPFFR2 after 2 hrs
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 781.93, ALogP 2.94, HBA 6, HBD 9, PSA 237.18, QED 0.03
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(F)cc2Cl)cc1
InChIKey: KYWWJENKIMRJBI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of radiolabeled progesterone from human progesterone receptor by filter paper assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 422.78, ALogP 6.7, HBA 2, HBD 0, PSA 17.82, QED 0.34
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2F)cc1
InChIKey: NHSFDMDEDPAKNH-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of radiolabeled progesterone from human progesterone receptor by filter paper assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 388.34, ALogP 6.05, HBA 2, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccccc2Cl)cc1
InChIKey: RGQJDOMXMZANLJ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 5020 nM (pChEMBL 5.300000190734863)
Descriptors: MW 404.79, ALogP 6.56, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): Fc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(F)cc2)cc1
InChIKey: BKPFNLPLHXLDDZ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 388.34, ALogP 6.05, HBA 2, HBD 0, PSA 17.82, QED 0.39
Compound (SMILES): Fc1ccc(-c2c3cccc(C(F)(F)F)c3nn2Cc2ccc(Cl)cc2)cc1
InChIKey: IOUQCKSTQUVCIP-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 12770 nM (pChEMBL 4.889999866485596)
Descriptors: MW 404.79, ALogP 6.56, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): Nc1nc2c(c(N3CCNCC3)n1)CCC1=C2[C@@H]2CCCC[C@@H]2O1
InChIKey: DJKJVWJQAVGLHJ-YPMHNXCESA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of radiolabeled MIP1alpha from human CCR1 receptor
Measurement: IC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 327.43, ALogP 1.71, HBA 6, HBD 2, PSA 76.3, QED 0.82
Compound (SMILES): COc1ccc(OC)c(CC#Cc2c(C)nc(N)nc2N)c1
InChIKey: OEYXETAXVXPYMF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 298.35, ALogP 1.56, HBA 6, HBD 2, PSA 96.28, QED 0.83
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)ccc1OC
InChIKey: NNFDQABYXZBKRK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of methicillin-resistant Staphylococcus aureus DHFR F98Y mutant
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 312.37, ALogP 1.81, HBA 6, HBD 2, PSA 96.28, QED 0.84
Compound (SMILES): CCc1nc(N)nc(N)c1C#CCc1cc(OC)c(OC)c(OC)c1
InChIKey: VPNXKXUNASBBLU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81R22
Assay: Inhibition of wild type Bacillus anthracis recombinant DHFR
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 342.4, ALogP 1.82, HBA 7, HBD 2, PSA 105.51, QED 0.8
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc3c(c2)CCCN3Cc2ccccc2)cc1
InChIKey: PGFSLUFAZXXCPT-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at adrenergic beta-1 receptor
Measurement: EC50 = 7282 nM (pChEMBL 5.139999866485596)
Descriptors: MW 446.59, ALogP 4.22, HBA 5, HBD 2, PSA 53.96, QED 0.43
Compound (SMILES): Fc1cc(Cl)ccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1ccc(Cl)cc1
InChIKey: KXXPROPFBQVDKT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 13280 nM (pChEMBL 4.880000114440918)
Descriptors: MW 439.24, ALogP 7.22, HBA 2, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): Fc1ccc(Cn2nc3c(C(F)(F)F)cccc3c2-c2ccc(Cl)cc2)c(Cl)c1
InChIKey: IQTBHLOUVIJISQ-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 439.24, ALogP 7.22, HBA 2, HBD 0, PSA 17.82, QED 0.31
Compound (SMILES): FC(F)(F)c1cccc2c(-c3ccc(Cl)cc3)n(Cc3ccccc3Cl)nc12
InChIKey: DTDVBYRJYQLMSF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 15210 nM (pChEMBL 4.820000171661377)
Descriptors: MW 421.25, ALogP 7.08, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): Fc1ccccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1ccc(Cl)cc1
InChIKey: LMEZNWUTYWBWHN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 13440 nM (pChEMBL 4.869999885559082)
Descriptors: MW 404.79, ALogP 6.56, HBA 2, HBD 0, PSA 17.82, QED 0.35
Compound (SMILES): FC(F)(F)c1ccccc1Cn1nc2c(C(F)(F)F)cccc2c1-c1ccc(Cl)cc1
InChIKey: CDLBQZJYZMCUBN-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Agonist activity at human recombinant LXRalpha ligand binding domain in human HuH7 cells co-transfected with fused Gal4-DBD by transactivation assay
Measurement: EC50 = 15830 nM (pChEMBL 4.800000190734863)
Descriptors: MW 454.8, ALogP 7.44, HBA 2, HBD 0, PSA 17.82, QED 0.29
Compound (SMILES): OB(O)c1ccc(-c2ccccc2)cc1
InChIKey: XPEIJWZLPWNNOK-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of Wistar rat brain FAAH assessed as [3H]arachidonoylethanolamide hydrolysis
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 198.03
Compound (SMILES): CCCCCCCCCc1ccc(B(O)O)cc1
InChIKey: VONVJOGSLHAKOX-UHFFFAOYSA-N
Target: Lipoprotein lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P06858
Assay: Inhibition of human lipoprotein lipase expressed using recombinant adenovirus using glycerol-tri[9,10(n)-3H]oleate after 1 hr by vesicle assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 248.17
Compound (SMILES): O=C(Nc1nc2ccccc2[nH]1)c1ccc(Cl)cc1
InChIKey: CERLGXAGGNYXLC-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 271.71, ALogP 3.47, HBA 2, HBD 2, PSA 57.78, QED 0.75
Compound (SMILES): Clc1cnc(Oc2ccc(Oc3ncc(Cl)cc3Cl)cc2)c(Cl)c1
InChIKey: BAFKRPOFIYPKBQ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 402.06, ALogP 6.67, HBA 4, HBD 0, PSA 44.24, QED 0.49
Compound (SMILES): OB(O)/C=C/c1ccc(-c2ccccc2)cc1
InChIKey: NTRGFVQIGQYKIL-ZHACJKMWSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 224.07
Compound (SMILES): CC(CCOC(=O)N(C)C)N(C)C
InChIKey: VVGQXMCHKFOTKZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 188.27, ALogP 1.02, HBA 3, HBD 0, PSA 32.78, QED 0.66
Compound (SMILES): CC(CCOC(=O)N1CCCC1)N(C)C
InChIKey: SZRTUTRKBGEAFX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCCCC1)N(C)C
InChIKey: BVDJUTIKRAZUNH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(CCOC(=O)N1CCC1)N(C)C.O=C(O)C(=O)O
InChIKey: RYUJPNRVALJASD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 200.28, ALogP 1.17, HBA 3, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CC(CCOC(=O)N1CC(C)(C)C1)N(C)C.O=C(O)C(=O)O
InChIKey: VYGPQSZOFDXLES-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-4-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 228.34, ALogP 1.8, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): COc1cccc([C@H]2CC[C@@H](NCCOc3ccccn3)CC2)c1
InChIKey: QEJVHQDLWUVNET-MAEOIBBWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 7.71 nM (pChEMBL 8.109999656677246)
Descriptors: MW 326.44, ALogP 3.79, HBA 4, HBD 1, PSA 43.38, QED 0.79
Compound (SMILES): COc1cccc([C@H]2CC[C@@H](N3CCN(c4cccc5ccccc45)CC3)CC2)c1
InChIKey: RBBSEEBITXSZAO-PEPAQOBHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 400.57, ALogP 5.7, HBA 3, HBD 0, PSA 15.71, QED 0.56
Compound (SMILES): Cc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(C)n1
InChIKey: YZMCKZRAOLZXAZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 278.34, ALogP 1.48, HBA 5, HBD 2, PSA 97.97, QED 0.83
Compound (SMILES): CC1CN(C(=O)OCC[C@@H](C)N(C)C)C1.O=C(O)C(=O)O
InChIKey: NXVLXTFDBDRYLD-HNCPQSOCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 214.31, ALogP 1.41, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1C)N(C)C.O=C(O)C(=O)O
InChIKey: SWYNOQSVVQETGB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 214.31, ALogP 1.56, HBA 3, HBD 0, PSA 32.78, QED 0.71
Compound (SMILES): CC(CCOC(=O)N1CCC1(C)C)N(C)C.O=C(O)C(=O)O
InChIKey: YGSJAPNNSVIAOK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 228.34, ALogP 1.95, HBA 3, HBD 0, PSA 32.78, QED 0.74
Compound (SMILES): CC(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: CIYNASXURUGRSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 159.23, ALogP 0.89, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)C(=O)OCCC(C)N(C)C.O=C(O)C(=O)O
InChIKey: HXQRNEONVYUYDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat recombinant alpha-3-beta-4 nAChR expressed in HEK293 cells
Measurement: Ki = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 187.28, ALogP 1.53, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): COc1ccccc1[C@H]1CC[C@@H](N2CCN(c3ccccn3)CC2)CC1
InChIKey: FCPLDXWPGMEXLL-KDURUIRLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1cccc([C@H]2CC[C@@H](N3CCN(c4ccccn4)CC3)CC2)c1
InChIKey: SHEZXZSIBXLQMP-PUZFROQSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 178 nM (pChEMBL 6.75)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): COc1ccc([C@H]2CC[C@@H](N3CCN(c4ccccn4)CC3)CC2)cc1
InChIKey: PQGLTWUOVHNAGW-PUZFROQSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane without cerebellum
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 351.49, ALogP 3.94, HBA 4, HBD 0, PSA 28.6, QED 0.83
Compound (SMILES): c1ccc2c(c1)cnc1ccccc12
InChIKey: RDOWQLZANAYVLL-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 179.22, ALogP 3.39, HBA 1, HBD 0, PSA 12.89, QED 0.48
Compound (SMILES): O=C(O)c1c(O)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIKey: AQBLBIVMAAUENI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 esterase activity by non-competitive Lineweaver-Burke plot
Measurement: Ki = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 228.12, ALogP 0.91, HBA 6, HBD 2, PSA 143.81, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)O)c1O
InChIKey: WHSXTWFYRGOBGO-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 152.15, ALogP 1.4, HBA 2, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1
InChIKey: XOXJNDPEHAKNBZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 382.37, ALogP 3.86, HBA 7, HBD 2, PSA 80.16, QED 0.7
Compound (SMILES): OCc1csc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)n1
InChIKey: CXXHIMHTNIDPAR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 368.34, ALogP 3.56, HBA 7, HBD 3, PSA 91.16, QED 0.65
Compound (SMILES): COc1cc(Nc2nccc(-c3ncc(C)s3)n2)cc(C(F)(F)F)c1
InChIKey: ZCPTVEVIYXDFQI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 366.37, ALogP 4.68, HBA 6, HBD 1, PSA 59.93, QED 0.73
Compound (SMILES): Cc1cc(Nc2nccc(-c3nc(CO)cs3)n2)cc(C(F)(F)F)c1
InChIKey: IUEXHNTZDWOAIZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 366.37, ALogP 4.16, HBA 6, HBD 2, PSA 70.93, QED 0.73
Compound (SMILES): Br.CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc(OCCCN(C)C)cc2)nc1
InChIKey: HGQJZVBLNLRJSO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 451.57, ALogP 2.68, HBA 8, HBD 1, PSA 105.67, QED 0.41
Compound (SMILES): CNCCC(c1ccccc1)c1c[nH]c2ccccc12
InChIKey: HYXMIUGYZHSSJS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 264.37, ALogP 3.91, HBA 1, HBD 2, PSA 27.82, QED 0.72
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CKUGQYKWEJWUKL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.59, ALogP 5.27, HBA 5, HBD 2, PSA 73.37, QED 0.46
Compound (SMILES): CC(=O)SCC(=O)c1ccc(NS(=O)(=O)c2ccc3c(c2)COOC3)nc1
InChIKey: BRMDMXBOOXVKCO-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 408.46, ALogP 2.31, HBA 8, HBD 1, PSA 111.66, QED 0.57
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ccc4c3)CCNC2)cc1
InChIKey: UZKWACFLBGIUSH-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of NET
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 276.38, ALogP 3.64, HBA 1, HBD 2, PSA 27.82, QED 0.75
Compound (SMILES): c1ccc(CC2(c3ccc4[nH]ncc4c3)CCNC2)cc1
InChIKey: CGANQTTYLGBMNA-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 277.37, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): c1ccc(CC2(c3ccc4sccc4c3)CCNC2)cc1
InChIKey: VVROCSNBKQTQEO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 293.43, ALogP 4.38, HBA 2, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): c1ccc(CC2(c3cnc4[nH]ccc4c3)CCNC2)cc1
InChIKey: DQMQNSKBKIYETN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 by fluorescence based assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 277.37, ALogP 3.04, HBA 2, HBD 2, PSA 40.71, QED 0.77
Compound (SMILES): Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1
InChIKey: BUAIGJRXIAKFCN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human wild type adenosine A1 receptor expressed in Expi293F cells assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 6050 nM (pChEMBL 5.21999979019165)
Descriptors: MW 289.31, ALogP 4.2, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): COCCCn1c(NC(=O)c2ccc(C#N)cc2)nc2cc(CN(C)C3CCCCC3)ccc21
InChIKey: HOWZJLASEFUNIW-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 > 14000 nM (pChEMBL 4.854000091552734)
Descriptors: MW 459.59, ALogP 4.96, HBA 6, HBD 1, PSA 83.18, QED 0.46
Compound (SMILES): O=c1[nH]c2c(F)cccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: SZMMDBAEOIFVNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2cc(F)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: YYFWUVQKYICWEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2ccc(F)cc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: XWZNKQSARMNAJJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 458.56, ALogP 2.96, HBA 5, HBD 1, PSA 78.41, QED 0.65
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: FNIWYWIHLOTVQU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 475.01, ALogP 3.47, HBA 5, HBD 1, PSA 78.41, QED 0.63
Compound (SMILES): O=C(O)CCc1ccc(C#Cc2ccccc2)cc1
InChIKey: ZOWBFTGCXGCEGY-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at C-terminal yellow fluorescent protein-fused human FFA4 receptor transfected in HEK293 cells after 5 mins by BRET assay
Measurement: EC50 = 8511.38 nM (pChEMBL 5.070000171661377)
Descriptors: MW 250.3, ALogP 3.1, HBA 1, HBD 1, PSA 37.3, QED 0.85
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: QTJDEJXKPAATAY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 337.38, ALogP 2.91, HBA 6, HBD 1, PSA 81.93, QED 0.79
Compound (SMILES): COc1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1F
InChIKey: MHSIRMSFRHMBDY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 355.37, ALogP 3.05, HBA 6, HBD 1, PSA 81.93, QED 0.78
Compound (SMILES): Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1
InChIKey: DLJKUEGEDDMTMQ-UHFFFAOYSA-N
Target: Serine/threonine protein kinase YCK2 (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: A0A1D8PKB4
Assay: Inhibition of N-terminal NLuc fused YCK2 (S37 to N345 residues) in Candida albicans transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of MN-Bodipy tracer by NanoBRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 303.34, ALogP 4.51, HBA 3, HBD 0, PSA 30.19, QED 0.55
Compound (SMILES): O=c1[nH]c2cc(Br)ccc2n1C1CCN(C2CCN(S(=O)(=O)c3ccccc3)CC2)CC1
InChIKey: ZYKHMDFAAIQNQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 519.47, ALogP 3.58, HBA 5, HBD 1, PSA 78.41, QED 0.57
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4c(F)cccc43)CC2)CC1
InChIKey: GVLDTEKPXVTOGI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 5.41, HBA 5, HBD 2, PSA 73.37, QED 0.34
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4ccc(F)cc43)CC2)CC1
InChIKey: ZCFZBUNCKXEBAK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 537.58, ALogP 5.41, HBA 5, HBD 2, PSA 73.37, QED 0.34
Compound (SMILES): O=C(Nc1cccc(SC(F)(F)F)c1)N1CCC(N2CCC(n3c(=O)[nH]c4cc(Cl)ccc43)CC2)CC1
InChIKey: GIWVDIDTRYDGRF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Agonist activity at muscarinic M4 receptor
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 554.04, ALogP 5.93, HBA 5, HBD 2, PSA 73.37, QED 0.39
Compound (SMILES): COc1cc(OC)cc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)c1
InChIKey: XGFRRYAZOMJDQL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes by LC-MS/MS analysis
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 367.41, ALogP 2.92, HBA 7, HBD 1, PSA 91.16, QED 0.75
Compound (SMILES): CC(=O)Nc1cc(-c2cncc(O)c2)nc(-n2nc(C)cc2C)n1
InChIKey: TWPKWYDANODGCY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 324.34, ALogP 2.01, HBA 7, HBD 2, PSA 105.82, QED 0.76
Compound (SMILES): COc1cncc(-c2cc(NC(=O)CN3CCOCC3)nc(-n3nc(C)cc3C)n2)c1
InChIKey: CYCJQENBXNRINR-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.48, ALogP 1.62, HBA 9, HBD 1, PSA 107.29, QED 0.64
Compound (SMILES): N#Cc1ccc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2c1
InChIKey: LQQPWBQKAOPXPO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of human CK1delta transfected in HEK293 cells using NanoBRET NanoGlo substrate incubated for 2 hrs in presence of K10 tracer by NanoBRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 314.32, ALogP 4.07, HBA 4, HBD 0, PSA 53.98, QED 0.56
Compound (SMILES): NC(=O)OCCN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: RMXFQZCSLVEMPG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Agonist activity at muscarinic M5 receptor
Measurement: EC50 = 34.3 nM (pChEMBL 7.460000038146973)
Descriptors: MW 387.48, ALogP 1.53, HBA 6, HBD 2, PSA 96.59, QED 0.81
Compound (SMILES): Cc1ccccc1C#Cc1ccc(CCC(=O)O)cc1
InChIKey: FODHWOBAQBTTFS-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Displacement of 3-(2-Fluoro-4-((2'-methyl-4'-(2-(2-((7-nitrobenzo[c][1,2,5]-oxadiazol-4-yl)amino)ethoxy)ethoxy)-[1,1'-biphenyl]-3-yl)-methoxy)phenyl)propanoic acid from N-terminal NLUC-tagged FFA1 receptor (unknown origin) expressed in human Flp-In T-REX-293 cell membrane coexpressing mGluR5 incubated for 1 hr by equilibrium BRET assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 264.32, ALogP 3.41, HBA 1, HBD 1, PSA 37.3, QED 0.86
Compound (SMILES): CCC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: IXMNYLMWWGRTJQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 352.4, ALogP 2.7, HBA 7, HBD 1, PSA 94.82, QED 0.76
Compound (SMILES): COC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: OIGKTTFTKCPYQX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 354.37, ALogP 2.53, HBA 8, HBD 1, PSA 104.05, QED 0.77
Compound (SMILES): CCOC(=O)Nc1cc(-c2cncc(OC)c2)nc(-n2nc(C)cc2C)n1
InChIKey: LZPFERLGKNQAQE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 368.4, ALogP 2.92, HBA 8, HBD 1, PSA 104.05, QED 0.74
Compound (SMILES): CC(=O)Nc1cc(-c2cncc(N3CCOCC3)c2)nc(-n2nc(C)cc2C)n1
InChIKey: CPUAZCHEZPJRLH-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human adenosine A2A receptor expressed in CHO cells assessed as inhibition of CGS-21680-induced cAMP production
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 393.45, ALogP 2.14, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): COc1cccc(N2CCN(C(=O)c3ccc(C(=O)C(F)(F)F)s3)CC2)c1
InChIKey: XTLNRTXUFUFOCB-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human hepatocytes in presence of 10% fetal bovine serum
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 398.41, ALogP 3.46, HBA 5, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): O=C(Nc1nc(NC(=O)c2ccco2)n(-c2ccccc2)n1)c1ccccc1
InChIKey: QUXWYCJKIJREBQ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 373.37, ALogP 3.36, HBA 6, HBD 2, PSA 102.05, QED 0.56
Compound (SMILES): CN(C(=O)c1ccccc1)c1ccc2c(c1)[nH]/c(=N\C(=O)c1ccc(/C=C/c3ncc(N)cn3)s1)n2CCC(N)=O
InChIKey: PGENIWTWTKBDBN-FMIVXFBMSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 566.65, ALogP 3.47, HBA 8, HBD 3, PSA 165.35, QED 0.26
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCOCC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: ONJXHXVTYOPVIN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 393.45, ALogP 2.14, HBA 8, HBD 1, PSA 98.06, QED 0.72
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N(C)C)n2)nc(-n2nc(C)cc2C)n1
InChIKey: PZIMFNJQILPVJP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.41, ALogP 2.37, HBA 7, HBD 1, PSA 88.83, QED 0.78
Compound (SMILES): COc1ccc(Cl)cc1N1CCN(C(=O)c2ccc(C(=O)C(F)(F)F)s2)CC1
InChIKey: FIMWAKPEWMTONO-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 432.85, ALogP 4.12, HBA 5, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1cccc2ccccc12
InChIKey: ZAMUQCLCZMDPSF-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 377.39, ALogP 5.14, HBA 3, HBD 1, PSA 46.17, QED 0.64
Compound (SMILES): CC(NC(=O)c1ccc(C(=O)C(F)(F)F)s1)c1ccncc1
InChIKey: WXCYFVSQEDOICZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 328.31, ALogP 3.38, HBA 4, HBD 1, PSA 59.06, QED 0.88
Compound (SMILES): O=C(c1ccc(C(=O)C(F)(F)F)s1)N1CCC(c2nnc(-c3ccccc3)o2)CC1
InChIKey: ZSGSJOKPFNUESJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.43, ALogP 4.56, HBA 6, HBD 0, PSA 76.3, QED 0.56
Compound (SMILES): COc1ccccc1-c1c[nH]nc1-c1ccc(OCc2ccccc2F)cc1O
InChIKey: ZMWQCDQOVIPVCU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 390.41, ALogP 5.18, HBA 4, HBD 2, PSA 67.37, QED 0.48
Compound (SMILES): CCCCCCCCCCC[C@H](CC(=O)N[C@H]1[C@H](OC[C@H](NC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)C(=O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)C[C@@H](CCCCCCCCCCC)OCCCCCCCCCC)OCCCCCCCCCC
InChIKey: ICLAYQQKWJGHBV-XJZMHMBSSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Agonist activity at TLR4 in human MONO-MAC-6 cells assessed as induction of MIP-1beta release incubated for 24 hrs by ELISA
Measurement: EC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 1446.12
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCN(C)CC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: CQMWNSQCEMHNIW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 406.49, ALogP 2.05, HBA 8, HBD 1, PSA 92.07, QED 0.71
Compound (SMILES): COCCN(C)c1cccc(-c2cc(NC(C)=O)nc(-n3nc(C)cc3C)n2)n1
InChIKey: DYRFUYFXUGUOIA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 395.47, ALogP 2.38, HBA 8, HBD 1, PSA 98.06, QED 0.66
Compound (SMILES): COc1cc(OC)c(-c2cnco2)cc1C/C=C(\C)CCC(=O)O
InChIKey: MBKPQEZSHVAZRO-UUILKARUSA-N
Target: Inosine-5'-monophosphate dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P20839
Assay: Inhibition of human IMPDH1
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 331.37, ALogP 3.71, HBA 5, HBD 1, PSA 81.79, QED 0.74
Compound (SMILES): NC(N)=NOCC[C@H](N)C(=O)O
InChIKey: FSBIGDSBMBYOPN-VKHMYHEASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 176.18, ALogP -2.01, HBA 4, HBD 4, PSA 136.95, QED 0.17
Compound (SMILES): O=C(O)/C=C/C(=O)O
InChIKey: VZCYOOQTPOCHFL-OWOJBTEDSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human PHD2 expressed in H5 insect cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 116.07, ALogP -0.29, HBA 2, HBD 2, PSA 74.6, QED 0.49
Compound (SMILES): COC1CN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)C1
InChIKey: UHHRYINUVNKFTA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 393.45, ALogP 2.13, HBA 8, HBD 1, PSA 98.06, QED 0.71
Compound (SMILES): COC1CCN(c2cccc(-c3cc(NC(C)=O)nc(-n4nc(C)cc4C)n3)n2)CC1
InChIKey: JENSDTKXNVHSSN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 421.51, ALogP 2.91, HBA 8, HBD 1, PSA 98.06, QED 0.68
Compound (SMILES): CC(=O)Nc1cc(-c2cccc(N3CCC(O)CC3)n2)nc(-n2nc(C)cc2C)n1
InChIKey: NOMOVVSYFDZGOW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]ZM241685 from rat adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 407.48, ALogP 2.26, HBA 8, HBD 2, PSA 109.06, QED 0.68
Compound (SMILES): CCN(CCCCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCCCCN(CC)Cc1ccccc1OC)C3=O)Cc1ccccc1OC
InChIKey: LMHQZKRKCUDJFH-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of self-induced amyloid beta (1-40) aggregation by thioflavin T formation assay
Measurement: IC50 = 9690 nM (pChEMBL 5.010000228881836)
Descriptors: MW 760.98, ALogP 8.21, HBA 8, HBD 0, PSA 99.7, QED 0.06
Compound (SMILES): COc1cc(CSc2nc3ccc(OC)cc3[nH]2)cc(OC)c1
InChIKey: WXFIODYGMHZQAT-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 330.41, ALogP 3.88, HBA 5, HBD 1, PSA 56.37, QED 0.7
Compound (SMILES): COc1ccc2nc(SCc3ccc4ccccc4c3)[nH]c2c1
InChIKey: WSFARKDYYPRFAQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of CYP2C8 in human liver microsomes using paclitaxel as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.42, ALogP 5.02, HBA 3, HBD 1, PSA 37.91, QED 0.54
Compound (SMILES): Nc1ccc(-c2cccs2)cc1NC(=O)c1ccc(N2CCC3(CCNC3)CC2)nc1
InChIKey: CHKGICCHQYDKNR-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [35S]MK499 from human ERG expressed in HEK293 cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 433.58, ALogP 4.22, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): CCN(CC)C(=O)[C@]1(c2ccccc2)C[C@H]1CN
InChIKey: GJJFMKBJSRMPLA-ZFWWWQNUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from human cloned SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 246.35, ALogP 1.77, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): C=C(F)CN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: MGQRODBGBVCRHA-FZMZJTMJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from rat synaptosomal SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 282.38, ALogP 2.3, HBA 3, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: XCOOHOIRZJLJRQ-WFASDCNBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from human cloned SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 276.41, ALogP 2.17, HBA 3, HBD 1, PSA 46.33, QED 0.78
Compound (SMILES): C=CCN(C(=O)[C@@]1(c2cccs2)C[C@H]1CN)C1CC1
InChIKey: OZOIMHBDGJFSOJ-NHYWBVRUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from human cloned DAT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.41, ALogP 2.14, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): Clc1cc(NCc2ccccc2)n2nccc2n1
InChIKey: IFDHYEGUTZWRTK-UHFFFAOYSA-N
Target: Small conductance calcium-activated potassium channel protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGI6
Assay: Inhibition of Kca2.3 channel expressed in HEK293 cells by thallium flux assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 258.71, ALogP 2.99, HBA 4, HBD 1, PSA 42.22, QED 0.73
Compound (SMILES): C=CCN(Cc1nccs1)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: JOHKRZVJVWMMNT-LRDDRELGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from human cloned DAT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 2.64, HBA 5, HBD 1, PSA 59.22, QED 0.79
Compound (SMILES): C#CCN(CC)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: DBDIPFBJGDKNIO-FZMZJTMJSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from rat synaptosomal SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 262.38, ALogP 1.45, HBA 3, HBD 1, PSA 46.33, QED 0.82
Compound (SMILES): C#CCN(CC#C)C(=O)[C@@]1(c2cccs2)C[C@H]1CN
InChIKey: DDNDQTODRFYZEU-WFASDCNBSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of 3,4-[ring-2,5,6-3H]dihydroxyphenylethylamine from human cloned DAT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 272.37, ALogP 1.06, HBA 3, HBD 1, PSA 46.33, QED 0.81
Compound (SMILES): NC[C@@H]1C[C@@]1(C(=O)N1Cc2ccccc2C1)c1cccs1
InChIKey: ASCGGWXVCATSKL-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [alpha,beta-3H(N)]-5-hydroxytryptamine from rat synaptosomal SERT expressed in HEK293 cells by microplate scintillation counter
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 298.41, ALogP 2.51, HBA 3, HBD 1, PSA 46.33, QED 0.95
Compound (SMILES): N[C@@H](CC(=O)NC1(c2ccccc2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: NQFGLOAYMPJLSZ-GOSISDBHSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 404.51, ALogP 2.31, HBA 4, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): N[C@@H](CC(=O)NC1(c2nccs2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIKey: VTONGDFNEYFZND-CQSZACIVSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 37600 nM (pChEMBL 4.420000076293945)
Descriptors: MW 411.52, ALogP 1.76, HBA 6, HBD 2, PSA 102.15, QED 0.75
Compound (SMILES): Clc1ccc(N2CC3CC(C2)N3)cn1
InChIKey: FEXJEKNXTSHUSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Agonist activity at alpha4beta2 nAChR in Sprague-Dawley rat striatal slices assessed as increase in [3H]-Dopamine release after 5 mins by microbeta counting
Measurement: EC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 209.68, ALogP 1.29, HBA 3, HBD 1, PSA 28.16, QED 0.71
Compound (SMILES): N=C(NCCCc1c[nH]cn1)NC(=O)CC(c1ccccc1)c1ccccc1
InChIKey: UPTJWSNQGUAZJA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Activity at guinea pig recombinant histamine H2 receptor-Gsalpha fusion protein expressed in Sf9 cells by steady-state GTPase activity assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.48, ALogP 3.21, HBA 3, HBD 4, PSA 93.66, QED 0.28
Compound (SMILES): CCOC(=O)n1ccn(C)c1=S
InChIKey: CFOYWRHIYXMDOT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.24, ALogP 1.56, HBA 5, HBD 0, PSA 36.16, QED 0.62
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](N)Cc1ccccc1)C(C)C)C(N)=O
InChIKey: GMEWMQLWXBFPOI-ZJZDTXIUSA-N
Target: Bombesin receptor subtype-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P32247
Assay: Binding affinity to BRS-3 receptor
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 1117.32
Compound (SMILES): O=C(O)[C@H](Cc1ccc(Oc2ccccc2)cc1)Oc1ccc(Cl)cc1
InChIKey: MSSRKTSVXGKBDH-FQEVSTJZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GAL4-fused PPARgamma (unknown origin) expressed in human HepG2 cells by transactivation assay
Measurement: EC50 = 26.92 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.82, ALogP 5.21, HBA 3, HBD 1, PSA 55.76, QED 0.62