lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc(C(=O)c2ccccc2NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c1
InChIKey: JJUOVIJQDCAPJD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 549.63, ALogP 5.99, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2ccc(CN(C)C)cc2)C(=O)O)cc1
InChIKey: KQBFGNMCYBISJJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 603.72, ALogP 6.67, HBA 7, HBD 2, PSA 104.9, QED 0.14
Compound (SMILES): Cc1ccc(NC(Cc2ccc(OCCN(C)c3nc4ccccc4o3)cc2)C(=O)O)c(C(=O)c2ccccc2)c1
InChIKey: CLDWIYLTZCNVHQ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 549.63, ALogP 5.99, HBA 7, HBD 2, PSA 104.9, QED 0.18
Compound (SMILES): COc1ccccc1/C=C/CN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: CDUYEXOQKSPFJG-GQCTYLIASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibition of [3H]-labeled dopamine (DA) in rat.
Measurement: IC50 = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 478.58, ALogP 5.41, HBA 4, HBD 0, PSA 24.94, QED 0.39
Compound (SMILES): c1cc2c(cn1)C1CCC(CC2)N1
InChIKey: TXCZFZKWSPPSHR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nACHR in rat cerebral cortex
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 174.25, ALogP 1.82, HBA 2, HBD 1, PSA 24.92, QED 0.65
Compound (SMILES): O=C(Nc1ccccc1)C(=O)c1c[nH]c2ccccc12
InChIKey: WMCHMBHWRLPJKP-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 = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 264.28, ALogP 2.99, HBA 2, HBD 2, PSA 61.96, QED 0.56
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccccc3)cnc2n1
InChIKey: AURBMPJKJCBLSU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 266.31, ALogP 1.8, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): COc1ccc(OC)c(NCc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: YSSYHMDWUMVMEA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of dihydrofolate reductase from rat liver.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): COc1cccc(NCc2cnc3nc(N)nc(N)c3c2)c1
InChIKey: HGIQAONNGREZAK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(CN(C)C)c2)C(=O)O)cc1
InChIKey: XQLNYDBVDXBJPE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1174.9 nM (pChEMBL 5.929999828338623)
Descriptors: MW 603.72, ALogP 6.67, HBA 7, HBD 2, PSA 104.9, QED 0.14
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(C(=O)O)c2)C(=O)O)cc1
InChIKey: SFNALBHHDKEQGP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 590.63, ALogP 6.31, HBA 7, HBD 3, PSA 138.96, QED 0.13
Compound (SMILES): Cc1sc(N2CCN(S(C)(=O)=O)CC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: AVAFNNKIIKKSIQ-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Tested functionally in vitro for inducing 50% of the maximum alkaline phosphate activity (Transactivation) against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 23.44 nM (pChEMBL 7.630000114440918)
Descriptors: MW 648.81, ALogP 4.49, HBA 9, HBD 2, PSA 129.14, QED 0.2
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(/C=C/C(=O)NO)cc2)cc1OC
InChIKey: YYJQTOKVRNZEPY-BJMVGYQFSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of acetylation of histone-4 in human T-24 cancer cells
Measurement: EC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 357.37, ALogP 2.87, HBA 5, HBD 4, PSA 108.92, QED 0.36
Compound (SMILES): Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC(Nc2ccccc2C(=O)c2cccc(N)c2)C(=O)O)cc1
InChIKey: XTHZFZNFGAGHCA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: -log concentration required to induce 50% maximum lipogenic activity against Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 561.64, ALogP 6.19, HBA 7, HBD 3, PSA 127.68, QED 0.12
Compound (SMILES): O=C(NCc1ccccc1F)C(=O)c1c[nH]c2ccccc12
InChIKey: ZMKDYQONTIIETL-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PUBCHEM_BIOASSAY: SAR Analysis of small molecule inhibitors of Sentrin-specific protease 8 (SENP8) using a Luminescent assay - Set 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2540, AID2575]
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 296.3, ALogP 2.81, HBA 2, HBD 2, PSA 61.96, QED 0.57
Compound (SMILES): CC(N)Cc1ccc(Cl)cc1
InChIKey: WWPITPSIWMXDPE-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of human noradrenaline transporter
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 169.66, ALogP 2.23, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(O)c1)N=C(N)N)C(=O)O
InChIKey: DVUKUEIZDQXDFH-KPQYALRZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity towards Opioid receptor kappa 1 by the displacement of [3H]U-69593 in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 597.68, ALogP -1.57, HBA 7, HBD 9, PSA 273.63, QED 0.06
Compound (SMILES): CN(C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(O)c1)N=C(N)N)[C@@H](CCCCN)C(=O)O
InChIKey: XRVZPXUXUMDJIC-CQJMVLFOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity towards Opioid receptor kappa 1 by the displacement of [3H]U-69593 in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 668.8, ALogP -1.12, HBA 8, HBD 9, PSA 290.86, QED 0.05
Compound (SMILES): C[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(O)c1)N(C)C
InChIKey: UVCOBGJAENAZDA-KMAVCZJNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity towards Opioid receptor kappa 1 by the displacement of [3H]U-69593 in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 597.72, ALogP 0.06, HBA 7, HBD 6, PSA 203.68, QED 0.09
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccc2ccccc2c1
InChIKey: NTNYHMJYSGPGCQ-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 330.34, ALogP 2.67, HBA 3, HBD 1, PSA 80.47, QED 0.75
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c1CCC(=O)O
InChIKey: MLCYRSPCPRZKNI-QPEQYQDCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 375.22, ALogP 3.6, HBA 2, HBD 3, PSA 82.19, QED 0.71
Compound (SMILES): CN[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N(C)[C@@H](C)C(=O)O
InChIKey: VPDOHDAYWHEQCD-IMNFJDCFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity towards Opioid receptor kappa 1 by the displacement of [3H]U-69593 in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 583.69, ALogP -0.28, HBA 7, HBD 7, PSA 212.47, QED 0.08
Compound (SMILES): CON[C@@H](Cc1cccc(O)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)O
InChIKey: MCYXTTYHVRDTPF-ZMVGRULKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity towards Opioid receptor kappa 1 by the displacement of [3H]U-69593 in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 585.66, ALogP -0.69, HBA 8, HBD 8, PSA 230.49, QED 0.05
Compound (SMILES): Cc1c[nH]c(/C=C2\C(=O)Nc3cccc(C)c32)c1CCC(=O)O
InChIKey: WFEYKXAXXWJCGD-JYRVWZFOSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 310.35, ALogP 3.14, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): NC(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1
InChIKey: GNHGMLHHGVQGSW-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 280.28, ALogP 1.51, HBA 3, HBD 1, PSA 80.47, QED 0.87
Compound (SMILES): C[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1cccc(O)c1
InChIKey: XAXBWFXWCDCPOD-ZMVGRULKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity towards Opioid receptor kappa 1 by the displacement of [3H]U-69593 in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 569.66, ALogP -0.54, HBA 7, HBD 7, PSA 226.46, QED 0.08
Compound (SMILES): C[C@@H](C(=O)O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1cccc(O)c1)N=C(N)N
InChIKey: MLFLNTUOZJKDGS-ZMVGRULKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P33534
Assay: Binding affinity towards Opioid receptor kappa 1 by the displacement of [3H]U-69593 in mouse spinal cord
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 611.7, ALogP -1.23, HBA 7, HBD 8, PSA 264.84, QED 0.06
Compound (SMILES): CN1CCCN(C2=Nc3cccnc3Nc3ccc(Cl)cc32)CC1
InChIKey: RZKQJXWTACJPMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at serotonin 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 341.85, ALogP 3.51, HBA 5, HBD 1, PSA 43.76, QED 0.8
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)c3ccc(O)c(O)c3)nc2c1
InChIKey: APROZIDTZCKCHQ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards cloned human glucagon receptor in BHK cells.
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 330.37, ALogP 2.96, HBA 6, HBD 3, PSA 95.44, QED 0.38
Compound (SMILES): CCCN1CN(C)C2(CCN(CCCOc3ccc(F)cc3)CC2)C1=O
InChIKey: YMVQALMWTZNEQG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 363.48, ALogP 2.57, HBA 4, HBD 0, PSA 36.02, QED 0.7
Compound (SMILES): CN1CNC(=O)C12CCN(CCCOc1ccc(F)cc1)CC2
InChIKey: VKWSFNFKZXJUPJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 321.4, ALogP 1.45, HBA 4, HBD 1, PSA 44.81, QED 0.83
Compound (SMILES): CNC1(C(N)=O)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: UWCGUBKBOZGZSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.4, ALogP 1.33, HBA 4, HBD 2, PSA 75.43, QED 0.74
Compound (SMILES): CC(C)NC1(C(N)=O)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: DQWLSHWCPUSFFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 349.45, ALogP 2.11, HBA 4, HBD 2, PSA 75.43, QED 0.71
Compound (SMILES): CN1C(=O)C(=O)c2cc(C(N)=O)ccc21
InChIKey: QUFAZQGZSQBRME-UHFFFAOYSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS CoV 3C-like protease
Measurement: Ki = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 204.19, ALogP -0.06, HBA 3, HBD 1, PSA 80.47, QED 0.65
Compound (SMILES): CC(C)(C)c1cc(=O)c2cc(O)ccc2o1
InChIKey: VTFMNLQTEHOCFN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15B (SINGLE PROTEIN), Homo sapiens
UniProt: O15296
Assay: Inhibition of 15-hLO2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 218.25, ALogP 2.8, HBA 3, HBD 1, PSA 50.44, QED 0.74
Compound (SMILES): Cc1ccc(NS(=O)(=O)c2ccc(/C=C/C(=O)NO)cc2)cc1
InChIKey: DQBCBVSLJCVWJK-IZZDOVSWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 332.38, ALogP 2.31, HBA 4, HBD 3, PSA 95.5, QED 0.44
Compound (SMILES): CCCn1c(CCCc2ccc(OC(C)(C)C(=O)O)cc2)nn(Cc2ccc(C)cc2)c1=O
InChIKey: AOGHSWJOFVVPJI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor gamma was determined
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 451.57, ALogP 4.23, HBA 6, HBD 1, PSA 86.35, QED 0.47
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc(Cl)c(Cl)c3)cnc2n1
InChIKey: ZREPYILVNAJKND-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Nc1nc(N)c2cc(CNc3cc(Cl)ccc3Cl)cnc2n1
InChIKey: RSPDQFOJWPXTPN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2)cc1OC
InChIKey: JPEICZNOYPQPLT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): O=C(CSc1nc2ccccc2s1)c1ccc(O)c(O)c1
InChIKey: DBTRBCTYKUZFNI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards cloned human glucagon receptor in BHK cells.
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 317.39, ALogP 3.68, HBA 6, HBD 2, PSA 70.42, QED 0.44
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(C)c2CCC(=O)O)c1
InChIKey: JDISROKFUAYCBM-NDENLUEZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): NC(=O)Cc1c(Br)n(Cc2ccccc2)c2ccc(OCCCP(=O)(O)O)cc12
InChIKey: QNTFQZUVYKZICC-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 481.28, ALogP 3.43, HBA 4, HBD 3, PSA 114.78, QED 0.32
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIKey: OPWQYOUZRHDKBR-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 430.44, ALogP 3.23, HBA 4, HBD 3, PSA 114.78, QED 0.34
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2cc(-c3ccccc3)ccc21
InChIKey: CEFJMJRPRONXNH-UNOMPAQXSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 372.42, ALogP 4.5, HBA 2, HBD 3, PSA 82.19, QED 0.58
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)c1
InChIKey: XLHWOGDAUMWGHR-BKUYFWCQSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): COc1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: IYOHDJYJJGGYFL-DHDCSXOGSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 340.38, ALogP 3.15, HBA 3, HBD 3, PSA 91.42, QED 0.73
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]c(C)c(CCC(=O)O)c2C)cc1
InChIKey: JAKZLBJBNMIQMP-BKUYFWCQSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]c(C)c(CCC(=O)O)c1C
InChIKey: MPBRWFJYTOVGPY-MOSHPQCFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 416.48, ALogP 4.82, HBA 3, HBD 3, PSA 91.42, QED 0.5
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3cc(-c4ccccc4)ccc32)c(C)c1CCC(=O)O
InChIKey: APYYTEJNOZQZNA-MOSHPQCFSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 386.45, ALogP 4.81, HBA 2, HBD 3, PSA 82.19, QED 0.55
Compound (SMILES): CSC(=N)N
InChIKey: SDDKIZNHOCEXTF-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS assessed as conversion of L-[3H]arginine to L-[3H]citrulline
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 90.15, ALogP 0.24, HBA 2, HBD 2, PSA 49.87, QED 0.33
Compound (SMILES): Clc1ccc2c(c1)C(NC1CC3CCC(C1)N3Cc1ccccc1)=Nc1cccnc1N2
InChIKey: JQCALUODVNXQRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 443.98, ALogP 5.66, HBA 5, HBD 2, PSA 52.55, QED 0.55
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1-c1ccccc1
InChIKey: XEEIYLYEMYOPQK-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 492.51, ALogP 4.64, HBA 4, HBD 3, PSA 114.78, QED 0.22
Compound (SMILES): O=C(CSc1nnc(-c2ccccc2)[nH]1)c1ccc(O)c(O)c1
InChIKey: YYQOMJCMAXSBMP-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 327.37, ALogP 2.86, HBA 6, HBD 3, PSA 99.1, QED 0.38
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1cccc(Cl)c1.[Na+]
InChIKey: MYQFWERWANTBKU-UHFFFAOYSA-M
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.83, ALogP 3.14, HBA 4, HBD 2, PSA 94.55, QED 0.65
Compound (SMILES): NC(=O)C1(NC2CCCCC2)CCN(CCCC(=O)c2ccc(F)cc2)CC1
InChIKey: NJIUVZMPUMVXGO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki = 1610 nM (pChEMBL 5.789999961853027)
Descriptors: MW 389.52, ALogP 3.03, HBA 4, HBD 2, PSA 75.43, QED 0.67
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CS)NC(=O)[C@@H](C(C)C)NC(=O)C[C@@H](/C=C/CCS)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: MEJLVLMAJJRLCR-GCCNXGTGSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 542.72, ALogP 0.89, HBA 8, HBD 6, PSA 142.7, QED 0.13
Compound (SMILES): CN1CN(Cc2ccccc2)C(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: YKAOMUQLWWJOBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 423.53, ALogP 3.55, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): CCc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: IWCNTMKQIVAYOJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 394.47, ALogP 3.52, HBA 4, HBD 2, PSA 94.55, QED 0.51
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCCCC(=O)O)cccc2n1Cc1ccccc1
InChIKey: FMBBESBFVOSQSS-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 380.44, ALogP 3.27, HBA 4, HBD 2, PSA 94.55, QED 0.56
Compound (SMILES): O=C(CCCN1CCC2(CC1)NCNC2=O)c1ccc(F)cc1
InChIKey: UFSMXFRTFHFHRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 319.38, ALogP 1.3, HBA 4, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CCN1CNC(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: YEQJFVRVXBZCEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki = 7960 nM (pChEMBL 5.099999904632568)
Descriptors: MW 347.43, ALogP 2.03, HBA 4, HBD 1, PSA 52.65, QED 0.8
Compound (SMILES): CCCCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: VQOFRAUEWAFOEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 389.52, ALogP 3.15, HBA 4, HBD 0, PSA 43.86, QED 0.64
Compound (SMILES): CN1CCC(NC2=Nc3cccnc3Nc3ccc(Cl)cc32)CC1
InChIKey: YYFLIYHRHHWXBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 341.85, ALogP 3.55, HBA 5, HBD 2, PSA 52.55, QED 0.83
Compound (SMILES): CC(C)N1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: KKTPGSBDSZRGAT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 375.49, ALogP 2.76, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: QLEPGKIQCRBVIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 375.49, ALogP 2.76, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CC(N)Cc1c2ccoc2c(Br)c2ccoc12
InChIKey: GIKPTWKWYXCBEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding activity against cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI as the radioligand.
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 294.15, ALogP 3.83, HBA 3, HBD 1, PSA 52.3, QED 0.78
Compound (SMILES): Clc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: OGHDWFXSMLKLNB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human cloned Dopamine receptor D2L expressed in Sf9 cell membranes
Measurement: Ki = 892 nM (pChEMBL 6.050000190734863)
Descriptors: MW 417.94, ALogP 4.73, HBA 5, HBD 1, PSA 43.76, QED 0.67
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2c1)c1cc(Cl)c(Cl)c(Cl)c1
InChIKey: BAJKEZKTPVSDCJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.67, ALogP 3.79, HBA 6, HBD 2, PSA 93.95, QED 0.67
Compound (SMILES): O=C(CSc1nc2ccccc2[nH]1)c1ccc(O)c(O)c1
InChIKey: NVYSVDRYESXWBD-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 300.34, ALogP 2.95, HBA 5, HBD 3, PSA 86.21, QED 0.39
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCC(=O)[O-])cccc2n1Cc1ccccc1-c1ccccc1.[Na+]
InChIKey: ZLOQRTZPOORWMZ-UHFFFAOYSA-M
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 428.49, ALogP 4.16, HBA 4, HBD 2, PSA 94.55, QED 0.44
Compound (SMILES): O=C1N[C@H](C(=O)O)CCCCCc2cccc(c2)C[C@H]1CS
InChIKey: YSERSWXWBJFHEC-GJZGRUSLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory concentration required to inhibit Angiotensin I converting enzyme (ACE)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 321.44, ALogP 2.46, HBA 3, HBD 3, PSA 66.4, QED 0.73
Compound (SMILES): C/C=C1\NC(=O)[C@H]2CSSCC/C=C/[C@H](CC(=O)N[C@H](C(C)C)C(=O)N2)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: OHRURASPPZQGQM-GCCNXGTGSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of recombinant human HDAC3/NCOR2 using Boc-L-Lys(epsilon-trifluoroacetyl)-AMC as substrate by two-step fluorogenic assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 540.71, ALogP 1.43, HBA 8, HBD 4, PSA 142.7, QED 0.18
Compound (SMILES): CN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: UEBHJYBPNYHDCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.43, ALogP 1.98, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): Nc1nc(N)c2cc(CNc3ccc4ccccc4c3)cnc2n1
InChIKey: BSINWDTXPDSTCN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 316.37, ALogP 2.95, HBA 6, HBD 3, PSA 102.74, QED 0.54
Compound (SMILES): Nc1nc(N)c2cc(CNc3cc(Cl)c(Cl)c(Cl)c3)cnc2n1
InChIKey: YBAHCADCDYNXKD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 369.64, ALogP 3.76, HBA 6, HBD 3, PSA 102.74, QED 0.61
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2c1)c1ccc(Cl)c(Cl)c1
InChIKey: BVOBMRMQGLHNQI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Toxoplasma gondii.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(C)c2=O)cc1C
InChIKey: WBSJUJMKLGJNOB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor gamma was determined
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 437.54, ALogP 3.66, HBA 6, HBD 1, PSA 86.35, QED 0.55
Compound (SMILES): CC(C)N1CNC(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: YCKVVNHIAYNYHI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki = 2340 nM (pChEMBL 5.630000114440918)
Descriptors: MW 361.46, ALogP 2.42, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CN1CNC(=O)C12CCN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: GRADLHIYNHRBCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.41, ALogP 1.64, HBA 4, HBD 1, PSA 52.65, QED 0.83
Compound (SMILES): CCN1CN(C)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: WJBBMYMKZHOFID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against rat 5-hydroxytryptamine 1A receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 361.46, ALogP 2.37, HBA 4, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CSc1cccc(C(=O)NC[C@@H]2CCCN2CCc2ccccc2)c1
InChIKey: LABFIALYPYPGFW-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin)
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 354.52, ALogP 3.85, HBA 3, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): O=C(CCCN1CCC2(CC1)C(=O)NCN2C1CCCCC1)c1ccc(F)cc1
InChIKey: DUQWSBIOJDFXKZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against rat Dopamine receptor D2.
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 401.53, ALogP 3.35, HBA 4, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): Cc1c(CCC(=O)O)c[nH]c1/C=C1\C(=O)Nc2ccc(C(=O)O)cc21
InChIKey: PBQQBKGLQWKLKQ-QPEQYQDCSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 4190 nM (pChEMBL 5.380000114440918)
Descriptors: MW 340.34, ALogP 2.53, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): CCc1c(C(=O)C(N)=O)c2c(OC(C)C(=O)O)cccc2n1Cc1ccccc1
InChIKey: WTPLMBCNINDFBY-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human group2A phospholipase A2 fluorimetric assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 394.43, ALogP 2.77, HBA 5, HBD 2, PSA 111.62, QED 0.45
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC(C(=O)O)[C@H]1C(=O)O
InChIKey: HUWSZNZAROKDRZ-RRLWZMAJSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Binding affinity against NEP from rabbit kidney(neutral endopeptidase)
Measurement: Ki = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 483.57, ALogP -1.19, HBA 8, HBD 6, PSA 204.4, QED 0.15
Compound (SMILES): c1ccc(CC(c2ccccc2)c2ccncc2)cc1
InChIKey: HUOXUHKHSINJFL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-5-HT uptake evaluated at the Serotonin transporter
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 259.35, ALogP 4.46, HBA 1, HBD 0, PSA 12.89, QED 0.67
Compound (SMILES): COC(=O)c1ccccc1S(N)(=O)=O
InChIKey: VSOOBQALJVLTBH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory activity against Carbonic anhydrase IX
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 215.23, ALogP 0.12, HBA 4, HBD 1, PSA 86.46, QED 0.71
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCCP(=O)(O)O)ccc2n1Cc1ccccc1
InChIKey: AQEYCNKFBRLUOT-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 416.41, ALogP 2.97, HBA 4, HBD 3, PSA 114.78, QED 0.37
Compound (SMILES): Cc1c(CC(N)=O)c2c(OCP(=O)(O)O)cccc2n1Cc1ccccc1
InChIKey: FOBJTTPHUGXZIA-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.36, ALogP 2.54, HBA 4, HBD 3, PSA 114.78, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(CC(N)=O)c(C)n2Cc1ccccc1
InChIKey: RUPYVFAPAMOERU-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of human non-pancreatic sPLA2 using 1,2-dimyristoyl-sn-glycero-3-phosphocholine substrate after 5 mins by continuous fluorescence assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 3.03, HBA 3, HBD 1, PSA 57.25, QED 0.79
Compound (SMILES): O=C(CCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: LWMXWHIOMHIBJP-SPKNWQAQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 0.049 nM (pChEMBL 10.3100004196167)
Descriptors: MW 789.16, ALogP 11.04, HBA 6, HBD 0, PSA 59.08, QED 0.1
Compound (SMILES): O=C(CCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: BLLZZELIHPPMIK-UXSWXOBSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 775.13, ALogP 10.65, HBA 6, HBD 0, PSA 59.08, QED 0.11
Compound (SMILES): COc1ccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)cc1
InChIKey: RDIYTLWMJLEVPM-NDENLUEZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)NC(=O)/C2=C\c1[nH]cc(CCC(=O)O)c1C
InChIKey: IZKQKZYHPAYOKJ-UNOMPAQXSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c(C)c1CCC(=O)O
InChIKey: NCORNUPANAVMRQ-ZSOIEALJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 389.43, ALogP 1.79, HBA 4, HBD 4, PSA 142.35, QED 0.58
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)O)cc32)c(C)c1CCC(=O)O
InChIKey: AVQJNCBAUVLRRN-ZSOIEALJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 354.36, ALogP 2.84, HBA 3, HBD 4, PSA 119.49, QED 0.62
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(Br)cc32)c(C)c1CCC(=O)O
InChIKey: CQXPYMNBBOWLME-ZSOIEALJSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 389.25, ALogP 3.9, HBA 2, HBD 3, PSA 82.19, QED 0.69
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](S)[C@H](N)CCS(=O)(=O)O)C(=O)N1CCC(C(=O)O)[C@@H]1C(=O)O
InChIKey: HUWSZNZAROKDRZ-QAZIYBTRSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Binding affinity against NEP from rabbit kidney(neutral endopeptidase)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 483.57, ALogP -1.19, HBA 8, HBD 6, PSA 204.4, QED 0.15
Compound (SMILES): Cc1c(CC(N)=O)c2cc(OCCCC(=O)O)ccc2n1Cc1ccccc1
InChIKey: STENXUCYNKOBHJ-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibitory activity against porcine pancreatic Phospholipase A2
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 380.44, ALogP 3.27, HBA 4, HBD 2, PSA 94.55, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc3c(c2)NC(=O)/C3=C\c2[nH]cc(CCC(=O)O)c2C)c1
InChIKey: YAHVZVQVATYZMK-NDENLUEZSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibitory activity against Platelet-derived growth factor receptor beta
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 402.45, ALogP 4.51, HBA 3, HBD 3, PSA 91.42, QED 0.53
Compound (SMILES): O=C(CCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: ZLZOQZBMSGPYPY-UBHOSDFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 761.1, ALogP 10.26, HBA 6, HBD 0, PSA 59.08, QED 0.12
Compound (SMILES): O=C(CCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JVXOOVJIDALVNR-IVZGDYKBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 719.02, ALogP 9.08, HBA 6, HBD 0, PSA 59.08, QED 0.18
Compound (SMILES): O=C(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)[C@H]1C[C@H]1C(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: HFWQBUNFQOLPEO-JBILHQSLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 717.01, ALogP 8.55, HBA 6, HBD 0, PSA 59.08, QED 0.2
Compound (SMILES): O=C(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)c1cccc(C(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)c1
InChIKey: ZCPLENVQYVAAFE-UBHOSDFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 753.04, ALogP 9.84, HBA 6, HBD 0, PSA 59.08, QED 0.17
Compound (SMILES): O=C(Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3)c1ccc(C(=O)Oc2ccc3c(c2)[C@@]24CCCC[C@H]2[C@@H](C3)N(CC2CCC2)CC4)cc1
InChIKey: DCBOGWSKEYOCDF-UBHOSDFBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Inhibitory activity against Opioid receptor kappa 1 in chinese Hamster Ovary (CHO) cell membranes was determined using [3H]U-69593 radioligand
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 753.04, ALogP 9.84, HBA 6, HBD 0, PSA 59.08, QED 0.17
Compound (SMILES): Clc1ccc2c(c1)C(N1CCN(C3CCCCC3)CC1)=Nc1cccnc1N2
InChIKey: YQKVPKZIEDUDMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 395.94, ALogP 4.82, HBA 5, HBD 1, PSA 43.76, QED 0.75
Compound (SMILES): Cc1ccc2c(c1)C(N1CCN(CCc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: OCMWTQCINJDJDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 397.53, ALogP 4.39, HBA 5, HBD 1, PSA 43.76, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)C(NC1CC3CCC(C1)N3Cc1ccccc1)=Nc1cccnc1N2
InChIKey: LIBNJNRMHRQQCZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 423.56, ALogP 5.31, HBA 5, HBD 2, PSA 52.55, QED 0.6
Compound (SMILES): Cc1ccc2c(c1)C(NC1CCN(Cc3ccccc3)CC1)=Nc1cccnc1N2
InChIKey: ZHPMNMWRUKIBHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 397.53, ALogP 4.78, HBA 5, HBD 2, PSA 52.55, QED 0.67
Compound (SMILES): Cc1ccc(Cn2nc(CCCc3ccc(OC(C)(C)C(=O)O)cc3)n(CC(=O)O)c2=O)cc1
InChIKey: OEYJNMQHKJFMHJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibitory activity of compound against the binding of human Peroxisome proliferator activated receptor gamma was determined
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.52, ALogP 2.9, HBA 7, HBD 2, PSA 123.65, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1ccncc1Oc1ccccc1
InChIKey: CQEDUEBRINEBGP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-stimulated PGE2 production
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 264.31, ALogP 2.25, HBA 4, HBD 1, PSA 68.29, QED 0.92
Compound (SMILES): Cc1ccc2c(c1)C(NC1CCN(C)CC1)=Nc1cccnc1N2
InChIKey: NKNZUUWFOPEUNZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity at 5-hydroxytryptamine 2A receptor in rat cortical membrane
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 321.43, ALogP 3.21, HBA 5, HBD 2, PSA 52.55, QED 0.85