lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)ccc1Cl
InChIKey: LPMQFCAWGLCIQE-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 446.33, ALogP 5.35, HBA 4, HBD 3, PSA 78.79, QED 0.39
Compound (SMILES): CCN(CC(=O)N1CCN(c2ccncc2)CC1)Cc1nc2ccccc2n1Cc1ccccc1
InChIKey: ZAWHVIATEKHWAO-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 468.61, ALogP 3.65, HBA 6, HBD 0, PSA 57.5, QED 0.4
Compound (SMILES): CCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)Cc1nc2ccccc2n1Cc1ccccc1
InChIKey: FLGLCLDVIXXHPF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 488.68, ALogP 3.14, HBA 6, HBD 0, PSA 47.85, QED 0.49
Compound (SMILES): CN(Cc1ccc(C(N)=O)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: YUELRGJVGWBTOM-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.52, ALogP 2.57, HBA 5, HBD 2, PSA 110.32, QED 0.43
Compound (SMILES): CN(C)C(=O)c1ccc(CN(C)C(=O)CNC(=O)c2nc3ccccc3n2Cc2ccccc2)cc1
InChIKey: BQMBYOCXBIERMT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 483.57, ALogP 3.17, HBA 5, HBD 1, PSA 87.54, QED 0.42
Compound (SMILES): Clc1ccccc1N1CCN(CCc2ccc3nc[nH]c3c2)CC1
InChIKey: ONOAJANVSLKESM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki = 59.7 nM (pChEMBL 7.21999979019165)
Descriptors: MW 340.86, ALogP 3.58, HBA 3, HBD 1, PSA 35.16, QED 0.79
Compound (SMILES): FC(F)(F)c1cccc(N2CCN(CCc3ccc4nc[nH]c4c3)CC2)c1
InChIKey: NTHRQJJWSIUTOE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from dopamine D1 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.41, ALogP 3.95, HBA 3, HBD 1, PSA 35.16, QED 0.75
Compound (SMILES): c1cnc(N2CCN(CCc3ccc4nc[nH]c4c3)CC2)nc1
InChIKey: BYBGXCUBCMYKCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]Spiperone from dopamine D2 receptor in bovine caudate nuclei synaptosomal membrane by liquid scintillation spectrometry
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 308.39, ALogP 1.72, HBA 5, HBD 1, PSA 60.94, QED 0.79
Compound (SMILES): Cc1ccc(CN(C)CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1C
InChIKey: PLKRKVAOUCSGBL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H] (+)-pentazocine from sigma 1 receptor in rat liver homogenate
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 414.57, ALogP 6.84, HBA 2, HBD 0, PSA 8.17, QED 0.29
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCCO)ccc4[nH]3)c21
InChIKey: IOCFSLNXNXVRSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 322.36, ALogP 2.84, HBA 3, HBD 3, PSA 74.35, QED 0.63
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCN5CCCCC5)ccc4[nH]3)c21
InChIKey: PNTVOXMDTWOXGG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 375.47, ALogP 3.94, HBA 3, HBD 2, PSA 57.36, QED 0.71
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCCN5CCCCC5)ccc4[nH]3)c21
InChIKey: MIKXASQPSQODNL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 389.5, ALogP 4.33, HBA 3, HBD 2, PSA 57.36, QED 0.62
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCCN5CCOCC5)ccc4[nH]3)c21
InChIKey: OCGVCAPERFIPEC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 377.44, ALogP 2.79, HBA 4, HBD 2, PSA 66.59, QED 0.72
Compound (SMILES): COc1ccc2[nH]c(-c3cccc4c3C(=O)NC4)cc2c1
InChIKey: FUUBYTOMQKCISV-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 278.31, ALogP 3.09, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): O=C(Nc1cccc2[nH]ncc12)N[C@@H]1CCc2cc(N3CCCCC3)ccc21
InChIKey: SVYGRCSOIPQXGO-HXUWFJFHSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 375.48, ALogP 4.36, HBA 3, HBD 3, PSA 73.05, QED 0.64
Compound (SMILES): Cn1c(=O)c2c(nc(-c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: APTGRJSLXXQGSM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human MAOB
Measurement: Ki = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 304.74, ALogP 1.29, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(Cc3ccccc3)n2C)n(C)c1=O
InChIKey: YWCYMEPBJYACMO-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 284.32, ALogP 0.56, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/C=C/c3ccccc3)n2C)n(C)c1=O
InChIKey: NDTZOLIJIQKCRC-MKICQXMISA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scintillation counting
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 322.37, ALogP 1.7, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): CC(=O)Nc1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc(C(=O)O)c1
InChIKey: BVJPEJMECZQPEE-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 468.94, ALogP 4.65, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): O=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)ccc1N1CCCC1=O
InChIKey: JQIVPXQYQMWJIR-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 494.98, ALogP 4.82, HBA 5, HBD 3, PSA 99.1, QED 0.35
Compound (SMILES): CN(Cc1ccc(C#N)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: FLWASHWEIGSTCQ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 437.5, ALogP 3.34, HBA 5, HBD 1, PSA 91.02, QED 0.48
Compound (SMILES): CN(Cc1ccc(C2=NCCN2C)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: YZSMKDMHMIIGAT-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 494.6, ALogP 3.17, HBA 6, HBD 1, PSA 82.83, QED 0.41
Compound (SMILES): Cc1nc(-c2ccc(CN(C)C(=O)CNC(=O)c3nc4ccccc4n3Cc3ccccc3)cc2)no1
InChIKey: MWFBVPVYCXRSPB-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 494.56, ALogP 3.83, HBA 7, HBD 1, PSA 106.15, QED 0.35
Compound (SMILES): CN(Cc1ccc(-n2ccnc2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: DEDFYZJNHSWMDS-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 478.56, ALogP 3.66, HBA 6, HBD 1, PSA 85.05, QED 0.37
Compound (SMILES): CN(C)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccc(F)cc12.[I-]
InChIKey: NPKBKAKJASEKRS-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MCF7 cells by cell-free telomerase repeat amplification protocol assay
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 351.45, ALogP 3.8, HBA 2, HBD 2, PSA 34.94, QED 0.42
Compound (SMILES): CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1ccc(F)cc12.[I-]
InChIKey: NVCOIMRAAVXZGG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MCF7 cells by cell-free telomerase repeat amplification protocol assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 379.5, ALogP 4.58, HBA 2, HBD 2, PSA 34.94, QED 0.36
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(O)ccc4[nH]3)c21
InChIKey: MVFMGWGTVLENFC-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 264.28, ALogP 2.78, HBA 2, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): O=C1NCc2cccc(-c3cc4ccccc4[nH]3)c21
InChIKey: LEXHMAXLGJIDED-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 248.28, ALogP 3.08, HBA 1, HBD 2, PSA 44.89, QED 0.68
Compound (SMILES): O=C1NCc2cccc(-c3cc4cc(OCc5ccccc5)ccc4[nH]3)c21
InChIKey: UIQCZMYFTSFLPQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 11260 nM (pChEMBL 4.949999809265137)
Descriptors: MW 354.41, ALogP 4.66, HBA 2, HBD 2, PSA 54.12, QED 0.56
Compound (SMILES): COc1ccc2[nH]c(-c3cccc4c3C(=O)NC4)nc2c1
InChIKey: NWJXSQTVATYZMG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 279.3, ALogP 2.48, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)c2cccc3c2C(=O)NC3)cc1
InChIKey: OKFLIVSLDROEJN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 = 5940 nM (pChEMBL 5.230000019073486)
Descriptors: MW 282.3, ALogP 2.19, HBA 3, HBD 2, PSA 67.43, QED 0.91
Compound (SMILES): NC(=O)c1cccc2c1C(=O)NC2
InChIKey: LTNBJPASIMOEQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.17, ALogP 0.03, HBA 2, HBD 2, PSA 72.19, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2)c1
InChIKey: IKOUBUOLRKVECX-LRTDYKAYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 381.48, ALogP 3.2, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccc(Cl)cc1
InChIKey: PSEXTHONOJODRR-OMOCHNIRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.87, ALogP 3.89, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COc1cccc(NC(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: MYGZEMZLHJZCHE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 303.36, ALogP 4.61, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1)C1=CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: SDUAWRFBHRAFBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 479.4, ALogP 4.17, HBA 5, HBD 1, PSA 79.37, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2=CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: ZKVHJFLFVGNDON-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 403.45, ALogP 5.17, HBA 3, HBD 1, PSA 45.23, QED 0.77
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2=CCN(c3ncccc3Cl)CC2)cc1
InChIKey: YNLRTUISAONTAY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 369.9, ALogP 4.81, HBA 3, HBD 1, PSA 45.23, QED 0.84
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/C=C/c3cccc(Cl)c3)n2C)n(C)c1=O
InChIKey: MINUIDFUFCXYDK-HOZCHFDZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scintillation counting
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 356.81, ALogP 2.35, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/C=C/c3cccc(F)c3)n2C)n(C)c1=O
InChIKey: PAJAMQUTBUEFEH-HOZCHFDZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scintillation counting
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 340.36, ALogP 1.84, HBA 6, HBD 0, PSA 61.82, QED 0.68
Compound (SMILES): Cn1c(=O)c2c(nc(/C=C/C=C/c3cccc(Br)c3)n2C)n(C)c1=O
InChIKey: YJBUYKLAHVOOFW-HOZCHFDZSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scintillation counting
Measurement: Ki = 59.1 nM (pChEMBL 7.230000019073486)
Descriptors: MW 401.26, ALogP 2.46, HBA 6, HBD 0, PSA 61.82, QED 0.63
Compound (SMILES): CCn1c(/C=C/C=C/c2ccccc2)nc2c1c(=O)n(C)c(=O)n2C
InChIKey: IILUYZHERIRJQO-QHKWOANTSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scintillation counting
Measurement: Ki = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 336.4, ALogP 2.18, HBA 6, HBD 0, PSA 61.82, QED 0.69
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/C=C/c3ccccc3)n2C)n(CC)c1=O
InChIKey: YVUPXNWHFJVQDX-UTLPMFLDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scintillation counting
Measurement: Ki = 2.74 nM (pChEMBL 8.5600004196167)
Descriptors: MW 350.42, ALogP 2.66, HBA 6, HBD 0, PSA 61.82, QED 0.66
Compound (SMILES): O=C(O)c1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1
InChIKey: YTQSFJOJKVZOQU-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 411.89, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): O=C(O)c1cccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: KIIFBGJNZWAPBC-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 411.89, ALogP 4.7, HBA 4, HBD 3, PSA 78.79, QED 0.44
Compound (SMILES): O=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)ccc1F
InChIKey: HJLPBBXICRRIRP-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 429.88, ALogP 4.84, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): CN(Cc1ccc(-c2ccccn2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: ZYRLXRXALPXHFZ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 407 nM (pChEMBL 6.389999866485596)
Descriptors: MW 489.58, ALogP 4.54, HBA 5, HBD 1, PSA 80.12, QED 0.35
Compound (SMILES): CN(Cc1ccc(-c2ncccn2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: ZYOUDYPMRFJNRP-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 490.57, ALogP 3.93, HBA 6, HBD 1, PSA 93.01, QED 0.36
Compound (SMILES): CN(Cc1ccc(CN2CCCCC2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: RPJDNSHQYKDQRX-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 509.65, ALogP 4.46, HBA 5, HBD 1, PSA 70.47, QED 0.36
Compound (SMILES): CN(C)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1c(F)cc(F)cc12.[I-]
InChIKey: LDEWJKVYCVMIOB-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MCF7 cells by cell-free telomerase repeat amplification protocol assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 369.44, ALogP 3.94, HBA 2, HBD 2, PSA 34.94, QED 0.41
Compound (SMILES): CCN(CC)CCCNc1c2ccccc2[n+](C)c2c1[nH]c1c(F)cc(F)cc12.[I-]
InChIKey: KGCGMXTYOMJBDN-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase in human MCF7 cells by cell-free telomerase repeat amplification protocol assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 397.49, ALogP 4.72, HBA 2, HBD 2, PSA 34.94, QED 0.35
Compound (SMILES): CCN1C(=O)C2C(N=C(N=[N+]=[N-])N2Cc2ccc(O)cc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: DCDYUOIGFONWJC-QVOMUQBLSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 394.44, ALogP 2.02, HBA 7, HBD 1, PSA 120.5, QED 0.48
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](O)C[C@H]3O[C@]3(C)C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12
InChIKey: DZTWAOVNNLDWNH-AUWKULLQSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 29648.31 nM (pChEMBL 4.53000020980835)
Descriptors: MW 362.42, ALogP 2.22, HBA 6, HBD 1, PSA 85.36, QED 0.35
Compound (SMILES): COC(=O)c1cccc2c1C(=O)NC2
InChIKey: XWWXOIXNLPEQDH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 191.19, ALogP 0.72, HBA 3, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): O=C(O)c1cccc2c1C(=O)NC2
InChIKey: SONYZPKBPBFLSS-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 177.16, ALogP 0.63, HBA 2, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): COCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: GPFIKCYCCKWZTJ-DTQAZKPQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 410.47, ALogP 6.54, HBA 3, HBD 1, PSA 55.76, QED 0.35
Compound (SMILES): O=C(COc1ccccc1)N(C[C@H]1CCCN1)c1ccccc1
InChIKey: JZIHWJPMYSSWHE-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 310.4, ALogP 2.85, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(N(C[C@H]2CCCN2)C(=O)COc2ccccc2)cc1
InChIKey: JRWJUADDJQQVNS-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 367.45, ALogP 2.81, HBA 4, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): COc1cccc(N(C[C@H]2CCCN2)C(=O)COc2ccccc2)c1
InChIKey: UFZDUKRQMOQOJN-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.42, ALogP 2.86, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2=CCN(c3ncccc3C#N)CC2)cc1
InChIKey: KRLDPRAMPYKNKA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 360.46, ALogP 4.03, HBA 4, HBD 1, PSA 69.02, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2=CCN(c3ccccn3)CC2)cc1
InChIKey: LEFOMTCDJPXLFG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 335.45, ALogP 4.15, HBA 3, HBD 1, PSA 45.23, QED 0.92
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2=CCN(c3ncccc3F)CC2)cc1
InChIKey: ICKPAMYXVUHXSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 353.44, ALogP 4.29, HBA 3, HBD 1, PSA 45.23, QED 0.9
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2=CCN(c3nccs3)CC2)cc1
InChIKey: RCIJBRRAWAKJIL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 341.48, ALogP 4.22, HBA 4, HBD 1, PSA 45.23, QED 0.91
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2=CCN(c3ncccn3)CC2)cc1
InChIKey: XHFVGGDHBWNXLS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 336.44, ALogP 3.55, HBA 4, HBD 1, PSA 58.12, QED 0.93
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/C=C/c3ccccc3)n2CC)n(CC)c1=O
InChIKey: QFEKLDRRKZWLNS-WFYKWJGLSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]NECA from Sprague-Dawley rat adenosine A2A receptor by scintillation counting
Measurement: Ki = 7.73 nM (pChEMBL 8.109999656677246)
Descriptors: MW 364.45, ALogP 3.15, HBA 6, HBD 0, PSA 61.82, QED 0.63
Compound (SMILES): CN1C(=O)C2C(N=C(/C=C/c3ccc(Cl)c(Cl)c3)N2C)N(C)C1=O
InChIKey: VOSPMAIPFZNKCO-FNORWQNLSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of monoamine oxidase B
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 367.24, ALogP 2.57, HBA 4, HBD 0, PSA 56.22, QED 0.81
Compound (SMILES): COCC(C)NC(=O)c1cnc2c(-c3ccc(C(C)C)cc3)cnn2c1C
InChIKey: CGGPQQYOXKBDOB-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO cells
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 366.47, ALogP 3.59, HBA 5, HBD 1, PSA 68.52, QED 0.72
Compound (SMILES): Cc1c(C(=O)NCCOc2ccccc2)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIKey: UGGSFOBFUBTYAP-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from human GPR109A receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 414.51, ALogP 4.64, HBA 5, HBD 1, PSA 68.52, QED 0.45
Compound (SMILES): Cc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O
InChIKey: YMFJEEDRPNEAGN-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 425.91, ALogP 5, HBA 4, HBD 3, PSA 78.79, QED 0.42
Compound (SMILES): COc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O
InChIKey: IRWQJEBYCCPYPX-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 441.91, ALogP 4.7, HBA 5, HBD 3, PSA 88.02, QED 0.39
Compound (SMILES): CC(C)Oc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O
InChIKey: KRDKLBROXABSCR-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 469.97, ALogP 5.48, HBA 5, HBD 3, PSA 88.02, QED 0.32
Compound (SMILES): CC(=O)Nc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O
InChIKey: LRPRUBMGKCLLID-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 468.94, ALogP 4.65, HBA 5, HBD 4, PSA 107.89, QED 0.32
Compound (SMILES): CN(Cc1ccc(-c2nccs2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: KMYYXNZFDDEWMA-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 1167 nM (pChEMBL 5.929999828338623)
Descriptors: MW 495.61, ALogP 4.6, HBA 6, HBD 1, PSA 80.12, QED 0.34
Compound (SMILES): CN(Cc1ccc(-c2ccn[nH]2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: TXTAZTVMAUOMRJ-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 478.56, ALogP 3.86, HBA 5, HBD 2, PSA 95.91, QED 0.35
Compound (SMILES): CN(Cc1ccc(-c2nnn[nH]2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1
InChIKey: AKBYZCKEGIWISE-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 480.53, ALogP 2.65, HBA 7, HBD 2, PSA 121.69, QED 0.35
Compound (SMILES): CN1CCC2(CC1)CCN(C(=O)CCNC(=O)c1nc3ccccc3n1Cc1ccccc1)CC2
InChIKey: HWZDSHWAPUQVMF-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 473.62, ALogP 3.54, HBA 5, HBD 1, PSA 70.47, QED 0.59
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(C)C
InChIKey: BJJPNOGMLLUCER-KUTQPOQPSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by fluorescence microplate assay
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 909.09, ALogP 4.07, HBA 10, HBD 8, PSA 233.52, QED 0.05
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)n2cc(COC(=O)N[C@H]3c4ccccc4C[C@H]3O)nn2)cc1
InChIKey: MEWAZRJLRMEJDV-FWGCVNADSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of wild type HIV1 protease
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 663.8, ALogP 3.66, HBA 10, HBD 3, PSA 156.11, QED 0.18
Compound (SMILES): CCN1C(=O)C2C(N=C(OC)N2Cc2ccc(OC)c(Cl)c2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: YOYQLJRCQMNQJR-OSFYOIPJSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 481.98, ALogP 3.01, HBA 7, HBD 0, PSA 69.97, QED 0.63
Compound (SMILES): CCN1C(=O)C2C(N=CN2Cc2ccc(O)c(Br)c2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: UJWIAPHNKMQZCP-VBJONLRCSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 432.32, ALogP 2.15, HBA 6, HBD 1, PSA 71.74, QED 0.79
Compound (SMILES): CCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1
InChIKey: LYWRTXURSKLWCG-KNTRCKAVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay
Measurement: Ki = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 422.52, ALogP 7.74, HBA 2, HBD 1, PSA 46.53, QED 0.3
Compound (SMILES): CCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(F)cc1
InChIKey: MDBIUAHKJNWVHH-WOJGMQOQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay
Measurement: Ki = 724 nM (pChEMBL 6.139999866485596)
Descriptors: MW 440.51, ALogP 7.88, HBA 2, HBD 1, PSA 46.53, QED 0.28
Compound (SMILES): CCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(OC)cc1
InChIKey: YHTKRDZQJNHQQN-XDHOZWIPSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 452.55, ALogP 7.75, HBA 3, HBD 1, PSA 55.76, QED 0.26
Compound (SMILES): CCCCc1cc2ccccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccc(O)cc1
InChIKey: TVYDNXHHJPRCGC-WOJGMQOQSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of [3H]estradiol from full length biotinylated human ERalpha by scintillation proximity assay
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 438.52, ALogP 7.45, HBA 3, HBD 2, PSA 66.76, QED 0.28
Compound (SMILES): COc1c(-c2ccccc2)cccc1N(C[C@H]1CCCN1)C(=O)COc1ccccc1
InChIKey: MTZUEIXZBFKQAY-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 416.52, ALogP 4.53, HBA 4, HBD 1, PSA 50.8, QED 0.59
Compound (SMILES): O=C(COc1ccccc1)N(Cc1ccccc1)C[C@H]1CCCN1
InChIKey: FIVDLBFMOSKMTN-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 324.42, ALogP 2.85, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): CC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccccc1
InChIKey: YRWQJBJKMOMRRD-ZYMOGRSISA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 324.42, ALogP 3.24, HBA 3, HBD 1, PSA 41.57, QED 0.89
Compound (SMILES): CC(=O)Nc1ccc(N(C[C@H]2CCCN2)C(=O)C(C)Oc2ccccc2)cc1
InChIKey: ORIFITDVRDUTPN-LRTDYKAYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 381.48, ALogP 3.2, HBA 4, HBD 2, PSA 70.67, QED 0.77
Compound (SMILES): CC(Oc1ccccc1)C(=O)N(C[C@H]1CCCN1)c1ccc(CC#N)cc1
InChIKey: KAPULXDNYAEFQI-WHCXFUJUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at GHSR
Measurement: EC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 363.46, ALogP 3.31, HBA 4, HBD 1, PSA 65.36, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)C2=CCN(c3ccccc3F)CC2)cc1
InChIKey: ADPNZLSZYGYWSB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 352.45, ALogP 4.9, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1=CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: BHBZFJBSLMYUOQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 381.79, ALogP 4.53, HBA 3, HBD 1, PSA 45.23, QED 0.85
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)C1=CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: STLPFFOBJRJDSS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 415.34, ALogP 4.89, HBA 3, HBD 1, PSA 45.23, QED 0.73
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)nc1)C1=CCN(c2ncccc2C(F)(F)F)CC1
InChIKey: ZDZYZKZKQINAPR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 416.32, ALogP 4.29, HBA 4, HBD 1, PSA 58.12, QED 0.76
Compound (SMILES): CC(C)(C#N)c1ccc(NC(=O)C2=CCN(c3ncccc3C(F)(F)F)CC2)cc1
InChIKey: JXEAJXWJKWGKFD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human recombinant TRPV1 expressed in human 1321N1 cells assessed as inhibition of capsaicin-induced calcium influx by FLIPR assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.43, ALogP 4.68, HBA 4, HBD 1, PSA 69.02, QED 0.79
Compound (SMILES): Cc1c(C(=O)NCCOc2ccc3ccccc3c2)cnc2c(-c3ccc(C(C)C)cc3)cnn12
InChIKey: LBSWFPNOCAZHJX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 464.57, ALogP 5.79, HBA 5, HBD 1, PSA 68.52, QED 0.31
Compound (SMILES): COc1ccc(OCCNC(=O)c2cnc3c(-c4ccc(C(C)C)cc4)cnn3c2C)cc1
InChIKey: FTSIUZDOPLPOOA-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109A receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.54, ALogP 4.65, HBA 6, HBD 1, PSA 77.75, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O)c1ccccc1
InChIKey: AXWCBPMMNBRAME-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 531.01, ALogP 5.95, HBA 5, HBD 4, PSA 107.89, QED 0.18
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)cc1C(=O)O
InChIKey: KSUHGFRCLCFQDZ-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 511.02, ALogP 5.68, HBA 5, HBD 4, PSA 107.89, QED 0.26
Compound (SMILES): O=C(O)c1cc(NC(=O)c2ccccc2)cc(Oc2cccc(CCNC[C@H](O)c3cccc(Cl)c3)c2)c1
InChIKey: JYOYGGGCNFBSLY-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 531.01, ALogP 5.95, HBA 5, HBD 4, PSA 107.89, QED 0.18
Compound (SMILES): O=C(O)c1cc(Oc2cccc(CCNC[C@H](O)c3cccnc3)c2)ccc1F
InChIKey: YCOKEYJAJQFCRF-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human cloned adrenergic beta3 receptor expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 396.42, ALogP 3.58, HBA 5, HBD 3, PSA 91.68, QED 0.48
Compound (SMILES): O=C(NCCC(=O)N1CCC2(CCOCC2)CC1)c1nc2ccccc2n1Cc1ccccc1
InChIKey: JVPWICRYXXIDKL-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 460.58, ALogP 3.62, HBA 5, HBD 1, PSA 76.46, QED 0.61
Compound (SMILES): CN1CCC2(CCN(C(=O)CCNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)C1
InChIKey: NEBCXDAIFKXQPK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 2912 nM (pChEMBL 5.539999961853027)
Descriptors: MW 459.59, ALogP 3.15, HBA 5, HBD 1, PSA 70.47, QED 0.61
Compound (SMILES): O=C1NCC2(CCN(C(=O)CCNC(=O)c3nc4ccccc4n3Cc3ccccc3)CC2)O1
InChIKey: YBUDOEGVUAQVQH-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 461.52, ALogP 2.31, HBA 6, HBD 2, PSA 105.56, QED 0.59
Compound (SMILES): O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc2nc[nH]c2c1
InChIKey: BTVKICRGQNLDIK-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Macaca fascicularis
UniProt: Q3BCU0
Assay: Antagonist activity at Cynomolgus monkey bradykinin B1 receptor expressed in CHO cells assessed as calcium transient by FLIPR assay
Measurement: IC50 = 744 nM (pChEMBL 6.130000114440918)
Descriptors: MW 438.49, ALogP 3.72, HBA 5, HBD 3, PSA 104.7, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)C1(O)CC[S+]([O-])C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: SNJFIGZMGCIHDP-NKZBIEGASA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 496.93, ALogP 1.93, HBA 8, HBD 2, PSA 128.88, QED 0.52
Compound (SMILES): C[C@@H](NC(=O)C1(O)CCS(=O)(=O)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: PUXZDEAUXNKBJH-LZGFGWTLSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 512.93, ALogP 1.6, HBA 9, HBD 2, PSA 139.96, QED 0.53
Compound (SMILES): C[C@@H](NC(=O)C1(O)CCC(=O)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: ZBBWXOYIAMQXIU-KXPFFURISA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 476.87, ALogP 2.53, HBA 8, HBD 2, PSA 122.89, QED 0.58
Compound (SMILES): CC(NC(=O)C1(O)CCC(F)(F)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
InChIKey: HOUDLJVCDPVQIU-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Displacement of [3H]des-arg10leu9kallidin from human bradykinin B1 receptor expressed in CHO cells by Wallac beta-plate scintillation counting
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 498.87, ALogP 3.6, HBA 7, HBD 2, PSA 105.82, QED 0.52
Compound (SMILES): Cc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc4C3)c2)c(C(=O)O)c1
InChIKey: ODBGJCNTAVPIQW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 450.52, ALogP 3.69, HBA 4, HBD 2, PSA 103.78, QED 0.62
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: WFLQKKNSBAQKPU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 470.93, ALogP 4.04, HBA 4, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BUSSTZHQFNNSKW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 515.39, ALogP 4.15, HBA 4, HBD 2, PSA 103.78, QED 0.53
Compound (SMILES): O=C(Nc1ccc(F)cc1C(=O)O)c1cccc(S(=O)(=O)N2CCc3ccccc3C2)c1
InChIKey: BZYLNONMQIRLBA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Displacement of radiolabeled ligand from human PPARalpha by competition-binding assay
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 454.48, ALogP 3.52, HBA 4, HBD 2, PSA 103.78, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccc2[nH]c(N3CCC4(CC3)OC(=O)c3ccccc34)nc2c1
InChIKey: OOFZXDNGMLQFMR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 397.46, ALogP 2.63, HBA 6, HBD 1, PSA 92.36, QED 0.67
Compound (SMILES): O=C1OC2(CCN(c3nc4c(Cl)cc(Cl)cc4[nH]3)CC2)c2ccccc21
InChIKey: FSMWTPVKAMLPSN-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Binding affinity to human NPY Y5 receptor transfected in mouse LMtk cells
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 388.25, ALogP 4.54, HBA 4, HBD 1, PSA 58.22, QED 0.62