lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)c1cccc2c(-c3ccccc3)cc(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)nc12
InChIKey: LSGNKLDHMQVTEK-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Antagonistic activity was evaluated in terms of inhibition of Retinoic acid receptor alpha transactivation by ATRA (50 nM)
Measurement: IC50 = 31.2 nM (pChEMBL 7.510000228881836)
Descriptors: MW 432.52, ALogP 7.39, HBA 2, HBD 2, PSA 65.98, QED 0.3
Compound (SMILES): O=C(O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: GLZJSUIJGPCQEO-SDHOMARFSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 506.62, ALogP 3.04, HBA 5, HBD 4, PSA 104.73, QED 0.27
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1C
InChIKey: ZMWIDYCUFHNGLQ-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for its affinity at the rat striatal dopamine transporter by the displacement of [3H]WIN-35428
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 247.34, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: KIMKJXCMBALPEJ-HOTGVXAUSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 329.42, ALogP 2.34, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): c1ccc(CCCCNCc2ccccc2)cc1
InChIKey: ZKASGFDVSKEYOY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 239.36, ALogP 3.8, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): c1ccc(CCCNCCCc2ccccc2)cc1
InChIKey: PJRWBXNJMDXTJL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@H](NCc3ccccc3)C1=O)C2
InChIKey: JOVKHEYTKHUNSK-YWQDGQPLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 589.8, ALogP 4.41, HBA 5, HBD 1, PSA 86.79, QED 0.48
Compound (SMILES): COC(=O)CNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: HLIODYUQUXQMIR-GHKHIRBOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Inhibition of binding of [3H]oxytocin to rat uterine oxytocin receptor
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 571.74, ALogP 2.38, HBA 7, HBD 1, PSA 113.09, QED 0.4
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: MHZKLGWFMJFBSS-ODMWZFNZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1562.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NC[C@@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O
InChIKey: PCCFTXSJJFHTKK-ONRJLGDDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity to Opioid receptor kappa 1 by competitive inhibition of radioligand [3H]diprenorphine using cloned receptors transiently expressed on CHO cells
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1492.79
Compound (SMILES): COC(=O)[C@H](c1ccc(O)cc1)[C@H]1CCCCN1C
InChIKey: GFHAGFCWXOFKEL-ZIAGYGMSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for its affinity at the rat striatal dopamine transporter by the displacement of [3H]WIN-35428
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 263.34, ALogP 2.13, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): COC(=O)[C@H](c1cccc(C)c1)[C@H]1CCCCN1C
InChIKey: NEQATLAJGKQCLO-HUUCEWRRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for its affinity at the rat striatal dopamine transporter by the displacement of [3H]WIN-35428
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 261.36, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): NCCCCNCCCN
InChIKey: ATHGHQPFGPMSJY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 by stopped flow CO2 hydration method
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 145.25, ALogP -0.34, HBA 3, HBD 3, PSA 64.07, QED 0.43
Compound (SMILES): O=C1NC(=O)C(c2cc(Cl)ccc2[S+]([O-])Cc2ccc(Cl)cc2)N1
InChIKey: ABOWUFCCIBSPCV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 383.26, ALogP 3.18, HBA 3, HBD 2, PSA 81.26, QED 0.63
Compound (SMILES): O=C1NC(=O)C(c2cc(Cl)ccc2S(=O)(=O)Cc2ccc(Cl)cc2)N1
InChIKey: JBFCCKVDWQPSBY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 399.25, ALogP 2.85, HBA 4, HBD 2, PSA 92.34, QED 0.77
Compound (SMILES): COC(=O)[C@H](c1ccc(C)cc1)C1CCCCN1
InChIKey: WJZNCJIOIACDBR-ARLHGKGLSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: The compound was tested for its affinity at the rat striatal dopamine transporter by the displacement of [3H]WIN-35428
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 247.34, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): O=C(NC1(C(=O)O)CCCC1)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: XSZBFGPCIQODHJ-PMACEKPBSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 440.57, ALogP 2.77, HBA 4, HBD 4, PSA 95.5, QED 0.45
Compound (SMILES): O=C(O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1
InChIKey: GIVBBFGMRNXKPE-HJOGWXRNSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 492.6, ALogP 2.77, HBA 5, HBD 5, PSA 115.73, QED 0.26
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
InChIKey: CNILVMARPONFBX-WBAXXEDZSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 400.5, ALogP 1.84, HBA 4, HBD 4, PSA 95.5, QED 0.48
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)C(F)(F)C(=O)NCc1ccccc1
InChIKey: WJSVMBNINJAEAH-OBOZPERJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 671.74, ALogP 5.76, HBA 6, HBD 3, PSA 122.83, QED 0.13
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1F)=NC2O
InChIKey: SXCZMULKFKAKIS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 491.53, ALogP 3.89, HBA 6, HBD 1, PSA 83.61, QED 0.43
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(=O)n(-c4ccccc4)c4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: UJCMEXWIPFPQJP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 561.07, ALogP 5.8, HBA 8, HBD 0, PSA 70, QED 0.26
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)COc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: UZNFEWAQORTTAF-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 499.98, ALogP 4.42, HBA 7, HBD 0, PSA 72.61, QED 0.38
Compound (SMILES): COc1cc([C@@H]2c3cc4c(cc3[C@@H](OC3OC5COC(C)OC5C(O)C3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
InChIKey: VJJPUSNTGOMMGY-SEMSPOPGSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 588.56, ALogP 1.34, HBA 13, HBD 3, PSA 160.83, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)C(C)C)C(=O)O
InChIKey: FXXZRFUMSFDETL-CEDRMGBBSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P23921
Assay: Inhibitory concentration against HSV-1 ribonucleotide reductase R1 protein binding; Range 30-60
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 921.02, ALogP -3.4, HBA 13, HBD 13, PSA 396.74, QED 0.04
Compound (SMILES): COc1ccc(F)cc1C1NC(=O)NC1=O
InChIKey: QCPHZQMFIQIUQC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 224.19, ALogP 0.71, HBA 3, HBD 2, PSA 67.43, QED 0.73
Compound (SMILES): COc1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: OCWYMCUTPQGMIJ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 3870 nM (pChEMBL 5.409999847412109)
Descriptors: MW 240.65, ALogP 1.23, HBA 3, HBD 2, PSA 67.43, QED 0.76
Compound (SMILES): O=C1NC(=O)C(c2cc(Cl)ccc2SCc2ccc(Cl)cc2)N1
InChIKey: SPLMGGIJFIXMGO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.26, ALogP 4.17, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CS)C(=O)O
InChIKey: FBACPQRDRHZPJR-ONGXEEELSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Inhibitory activity was tested against neutral endopeptidase
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 310.38, ALogP 0.23, HBA 4, HBD 4, PSA 95.5, QED 0.54
Compound (SMILES): CC(C)C(=O)c1c(O)cc(O)cc1O
InChIKey: BNEBXEZRBLYBCZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of sheep COX1 measured by oxygen consumption
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 196.2, ALogP 1.64, HBA 4, HBD 3, PSA 77.76, QED 0.63
Compound (SMILES): CC(C)CC(=O)c1c(O)cc(O)c(C(=O)CC(C)C)c1O
InChIKey: FKOJGSQCIDUOCC-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHOK1 cells by fluorescence assay
Measurement: EC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 294.35, ALogP 3.26, HBA 5, HBD 3, PSA 94.83, QED 0.7
Compound (SMILES): CSc1ccc(Cl)cc1C1NC(=O)NC1=O
InChIKey: VPFAZTYASVUBNK-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 256.71, ALogP 1.94, HBA 3, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): CS(=O)(=O)c1c(Cl)cc(Cl)cc1C1NC(=O)NC1=O
InChIKey: JTOZBIIWPYRCRY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of human placental aldose reductase (HPAR) activity with glyceraldehyde as substrate
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 323.16, ALogP 1.28, HBA 4, HBD 2, PSA 92.34, QED 0.8
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: VHMOHBHADBLFMA-MQYZGGMBSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 594.71, ALogP 2.92, HBA 7, HBD 4, PSA 165.92, QED 0.16
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: WFQUXFDOFZFCRH-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 498.01, ALogP 4.97, HBA 6, HBD 0, PSA 63.38, QED 0.37
Compound (SMILES): O=c1c2ccccc2c2ccccc2n1CC#Cc1cc2c(s1)-n1c(CO)nnc1CN=C2c1ccccc1Cl
InChIKey: VCCYNFJKXBKRPV-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 562.05, ALogP 5.35, HBA 8, HBD 1, PSA 85.3, QED 0.23
Compound (SMILES): CC1NCCc2cc(O)c(O)cc21
InChIKey: IBRKLUSXDYATLG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Potency was measured by the displacement of [3H]spiperone binding to human D2 dopaminergic receptor
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): Cc1c2oc3c(C)ccc(C(=O)NC4C(=O)NC(C(C)C)C(=O)N5CCCC5C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC4C)c3nc-2c(C(=O)NC2C(=O)NC(C(C)C)C(=O)N3CCCC3C(=O)N(C)CC(=O)N(C)C(C(C)C)C(=O)OC2C)c(N)c1=O
InChIKey: RJURFGZVJUQBHK-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 1255.44
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)SC1CCCC1)C(C)C)Cc1ccccc1
InChIKey: ZYBBRENHAKGOFT-FMZMAZTESA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Increased percentage of formazan production in drug treated virus infected cells to equal 50% of control drug free uninfected cells on serotype 14
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 573.76, ALogP 4.08, HBA 7, HBD 3, PSA 144.66, QED 0.2
Compound (SMILES): CC1OC(O[C@H]2C=C[C@H]3[C@H]4Cc5ccc(O)c6c5C3(CCN4C)[C@H]2O6)C(O)C(O)C1O
InChIKey: RTCDNZWWJOWUPJ-MIGXOIDHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: mu-1 receptor binding affinity in rat brain by 3H [d-Ala2, d-Leu5] enkephalin displacement.
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 431.49, ALogP 0.05, HBA 8, HBD 4, PSA 111.85, QED 0.49
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: OQCCZKUFFXQPQV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 366.87, ALogP 5.13, HBA 4, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): c1ccc2c(N3CCNCC3)cccc2c1
InChIKey: VNICFCQJUVFULD-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 212.3, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): c1ccc2cc(N3CCNCC3)ccc2c1
InChIKey: LWLBVIFUVSUSAY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 212.3, ALogP 2.25, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=C1CCC(=O)N1
InChIKey: KZNICNPSHKQLFF-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Inhibition of MANT-uracil binding to human CRBN (delta 1 to 315) by FRET assay
Measurement: IC50 = 34500 nM (pChEMBL 4.460000038146973)
Descriptors: MW 99.09, ALogP -0.58, HBA 2, HBD 1, PSA 46.17, QED 0.41
Compound (SMILES): CCCCc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: WBWGCWQURVZTRH-ZJUUUORDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiesterase 5 (PDE5) of bovine lung
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 287.37, ALogP 1.94, HBA 4, HBD 1, PSA 64.59, QED 0.92
Compound (SMILES): CNC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: DMHPPEKTDQSHDS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 345.47, ALogP 4.36, HBA 3, HBD 3, PSA 70.23, QED 0.77
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: JPJNJAFDFQKIIR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 477.61, ALogP 5.31, HBA 3, HBD 1, PSA 56.41, QED 0.41
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: AEXVRZSWDPHQBS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 463.58, ALogP 4.92, HBA 3, HBD 1, PSA 56.41, QED 0.46
Compound (SMILES): CCCCc1nn(-c2c(Cl)cccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: ZEJZITXXPIVLML-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of 125I[Sar,Ile] from rabbit aorta membrane Angiotensin II receptor type 1
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 635.57, ALogP 6.52, HBA 7, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: DQCKKXVULJGBQN-XFWGSAIBSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Blockage of Nicotinic acetylcholine receptor alpha-7 noncompetitively in cultured hippocampal neurons
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 341.41, ALogP 1.53, HBA 5, HBD 2, PSA 70, QED 0.85
Compound (SMILES): CCOC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: ZDXPIQOYIVXXTI-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibitory concentration against raf kinase.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 360.48, ALogP 5.17, HBA 4, HBD 2, PSA 67.43, QED 0.74
Compound (SMILES): CN1C(=O)c2ccccc2SSc2ccccc2NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H]1CCCN=C(N)N
InChIKey: YITSCMGHJOGUNC-ROUUACIJSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 601.71, ALogP 1.01, HBA 8, HBD 6, PSA 209.31, QED 0.12
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2ccc3c(c2)CN(CCc2ccccc2)C(=O)C(CC(=O)O)N3)cc1
InChIKey: NGJVQDDXILMUHF-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Affinity for vitronectin receptor, integrin alphaV-beta3
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 485.54, ALogP 3.06, HBA 5, HBD 5, PSA 148.61, QED 0.24
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: JVOGASLNIGJLLS-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of 125I[Sar,Ile] from rabbit aorta membrane Angiotensin II receptor type 1
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 634.68, ALogP 6.23, HBA 7, HBD 1, PSA 103.06, QED 0.2
Compound (SMILES): COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: SLLRTIDVVLMIDX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 330.38, ALogP 4.32, HBA 4, HBD 2, PSA 80.57, QED 0.82
Compound (SMILES): COc1ccc2[nH]cc(C3=CCNCC3)c2c1
InChIKey: KRVMLPUDAOWOGN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 228.29, ALogP 2.55, HBA 2, HBD 2, PSA 37.05, QED 0.83
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C(C)(C)N(C)C
InChIKey: WWVOLAXACGYVCQ-CLJLJLNGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 516.65, ALogP 2.84, HBA 4, HBD 5, PSA 122.12, QED 0.21
Compound (SMILES): CNC(C)(C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(C)=O
InChIKey: KIOKYWNVHYEPOP-JWQCQUIFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 502.62, ALogP 2.5, HBA 4, HBD 6, PSA 130.91, QED 0.19
Compound (SMILES): CCCCCC#Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: PYCLMAJRHLLHNO-RTBURBONSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: The compound was evaluated for its affinity towards cannabinoid receptor 2 (CB2) in mouse spleen
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 338.49, ALogP 5.93, HBA 2, HBD 1, PSA 29.46, QED 0.42
Compound (SMILES): O=C1CCCC1
InChIKey: BGTOWKSIORTVQH-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 135.8 nM (pChEMBL 6.869999885559082)
Descriptors: MW 84.12, ALogP 1.13, HBA 1, HBD 0, PSA 17.07, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BDKPVZLOOWYKEV-GIQPFHSMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin in an enzyme inhibition assay.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 492.6, ALogP 2.67, HBA 6, HBD 3, PSA 139.57, QED 0.26
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)Cc2ccccc2)cc1
InChIKey: HVIDQSDPDWZVHO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of 125I[Sar,Ile] from rabbit aorta membrane Angiotensin II receptor type 1
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 648.71, ALogP 6.16, HBA 7, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): CCCCCCCC(=O)NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC)nn(-c3ccccc3C(F)(F)F)c2=O)cc1
InChIKey: FEZRQMGQHANOOE-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of 125I[Sar,Ile] from rabbit aorta membrane Angiotensin II receptor type 1
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 656.77, ALogP 7.28, HBA 7, HBD 1, PSA 103.06, QED 0.14
Compound (SMILES): CCCCC=O
InChIKey: HGBOYTHUEUWSSQ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 86.13, ALogP 1.38, HBA 1, HBD 0, PSA 17.07, QED 0.37
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: YEEZWCHGZNKEEK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: DRUGMATRIX: Adenosine A3 radioligand binding (ligand: AB-MECA)
Measurement: IC50 = 1363 nM (pChEMBL 5.869999885559082)
Descriptors: MW 575.69, ALogP 5.7, HBA 7, HBD 2, PSA 115.73, QED 0.28
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: LEOPIANEXZTGSQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of 125I[Sar,Ile] from rabbit aorta membrane Angiotensin II receptor type 1
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 601.13, ALogP 5.86, HBA 7, HBD 1, PSA 103.06, QED 0.22
Compound (SMILES): c1nc(CC2CCNCC2)c[nH]1
InChIKey: MCNGUYXRBCIGOV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human histamine H4 receptor expressed in human SK-N-MC cells by CRE-beta galactosidase reporter gene assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 165.24, ALogP 0.95, HBA 2, HBD 2, PSA 40.71, QED 0.68
Compound (SMILES): CC(C)CCc1nc2c([nH]1)N1C[C@@H](C(C)C)N=C1N(C)C2=O
InChIKey: PRRORJQLOIUMEE-NSHDSACASA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Optimum inhibitory concentration required to inhibit c-GMP specific Phosphodiesterase 5 (PDE5) of bovine lung
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 303.41, ALogP 2.28, HBA 4, HBD 1, PSA 64.59, QED 0.93
Compound (SMILES): COC(=O)c1oc(C(C)(C)C)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1
InChIKey: SPUOFEJMADFXOV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibition of mitogen-activated protein kinase p38 alpha 2 derived from Escherichia coli
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 385.25, ALogP 5.31, HBA 4, HBD 2, PSA 80.57, QED 0.7
Compound (SMILES): CC(C)(N)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1CCCCN1
InChIKey: GXIDPNDXYSCSAI-NODVFIEMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards cloned human Growth hormone secretagogue receptor type I in LLC PK-1 cells using [125I][His9]-ghrelin as radioligand
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 557.7, ALogP 2.36, HBA 5, HBD 7, PSA 156.93, QED 0.15
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCCc1ccccc1
InChIKey: AOGYJTPQNKQETC-KCHLEUMXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration of compound required to inhibit binding of [125I]J-BH-CCK-8 radioligand to CCKB in mouse fore brain membranes
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 635.76, ALogP 3.45, HBA 6, HBD 6, PSA 178.72, QED 0.15
Compound (SMILES): C[C@H](NC(=O)C1C=C2c3cccc4[nH]cc(c34)CC2N(C)C1)C(=O)NCCc1ccccc1
InChIKey: POTPSEYTYFJVAU-QWMSRCPPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Concentration of compound required to inhibit binding of [125I]J-BH-CCK-8 radioligand to CCKB in mouse fore brain membranes
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 442.56, ALogP 2.9, HBA 3, HBD 3, PSA 77.23, QED 0.55
Compound (SMILES): COC(=O)c1sc(C(C)(C)C)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: HXUFSIDDYWPGJO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38 alpha-2 kinase
Measurement: IC50 = 248 nM (pChEMBL 6.610000133514404)
Descriptors: MW 346.45, ALogP 4.78, HBA 4, HBD 2, PSA 67.43, QED 0.79
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(CCCN4c5cccc6cccc(c56)S4(=O)=O)CC3)c2c1
InChIKey: FNHGKJPJDDUZIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 473.6, ALogP 5.02, HBA 4, HBD 1, PSA 65.64, QED 0.43
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: VZOLLFUDQJZBBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 478.02, ALogP 5.66, HBA 3, HBD 1, PSA 56.41, QED 0.4
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCN1CC=C(c2c[nH]c3ccc(F)cc23)CC1
InChIKey: BWNZLYUMFNUWCY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 461.56, ALogP 5.15, HBA 3, HBD 1, PSA 56.41, QED 0.45
Compound (SMILES): Fc1ccc(CC2CCN(CCCCc3ccccc3)CC2)cc1
InChIKey: IRGZWLDYGVCLNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 325.47, ALogP 5.1, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): c1ccc(CCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: JWQSCIOWKPWNLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 4120 nM (pChEMBL 5.380000114440918)
Descriptors: MW 307.48, ALogP 4.96, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCN1CCC(C(c2ccccc2)c2ccccc2)CC1
InChIKey: ISJIQGWBYGTCGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 439.56, ALogP 4.23, HBA 4, HBD 1, PSA 58.1, QED 0.49
Compound (SMILES): c1ccc(CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: FKVJGSPOLUAUNN-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Inhibitory activity against recombinant human Chemokine receptor type 3 (CCR3) expressed in chinese hamster ovary cells
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 279.43, ALogP 4.18, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): c1ccc(CCN2CCC(=C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: LGXNYFAERISAHX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 353.51, ALogP 5.83, HBA 1, HBD 0, PSA 3.24, QED 0.56
Compound (SMILES): O=C(OC1CN2CCC1CC2)c1cc(Cl)cc2nc[nH]c12
InChIKey: QNWYGZSLSMZTIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR-113808 from rat striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 305.76, ALogP 2.47, HBA 4, HBD 1, PSA 58.22, QED 0.87
Compound (SMILES): CCCCc1nn(CC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: XWUOBJXGWLLBPU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1Ile8-angiotensin 2 from angiotensin AT1 receptor in rabbit aortic membranes
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 445.57, ALogP 4.33, HBA 7, HBD 1, PSA 94.28, QED 0.44
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N(C)c2c(C)cccc2C(=O)NO)cc1
InChIKey: IUPDLWWZWJCNBN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor alpha converting enzyme
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 388.45, ALogP 2.34, HBA 5, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): O=C1c2cccc3cccc(c23)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: WRHKYIREOIGMLR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 427.52, ALogP 5.38, HBA 2, HBD 1, PSA 39.34, QED 0.46
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(CC2=CCc3ccccc32)CC1
InChIKey: LUENHUWMNYJIAU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 444.6, ALogP 5.09, HBA 3, HBD 0, PSA 40.62, QED 0.55
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCC(Cc2cc3cc(F)ccc3[nH]2)CC1
InChIKey: XQGFTQNMDVGUBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 463.58, ALogP 4.92, HBA 3, HBD 1, PSA 56.41, QED 0.46
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCN1CCN(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: VDYVPBAJQCJILV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at dopamine receptor D2 by the inhibition of binding to [3H]spiperone in rat striatal membranes
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 464.57, ALogP 3.79, HBA 4, HBD 1, PSA 59.65, QED 0.49
Compound (SMILES): CSc1ccc(/C=C2/C(C)=C(CC(=O)O)c3cc(F)ccc32)cc1
InChIKey: LFWHFZJPXXOYNR-MFOYZWKCSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Displacement of [3H]L685458 from gamma-secretase in human THP1 cells
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 340.42, ALogP 5.35, HBA 2, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): COc1ccc2c(c1)C(N1CCN(C(=O)C(C)C)CC1)CC2
InChIKey: LGEAAKLZEDQCKA-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 302.42, ALogP 2.48, HBA 3, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): CCCCC(=O)N1CCN(C2CCc3ccc(OC)cc32)CC1
InChIKey: IMAGNVIQYBEOGL-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: In vitro receptor binding at MT2 (Melatonin) receptor.
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 316.45, ALogP 3.02, HBA 3, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): CN1C2CCCC1CC(OC(=O)c1cc(Cl)cc3[nH]cnc13)C2
InChIKey: AJBPRZPQPZEFBX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR-113808 from rat striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 333.82, ALogP 3.39, HBA 4, HBD 1, PSA 58.22, QED 0.86
Compound (SMILES): O=C(OC1CN2CCC1CC2)c1cccc2[nH]cnc12
InChIKey: GWWYTCNQOVHBHJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR-113808 from rat striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 271.32, ALogP 1.81, HBA 4, HBD 1, PSA 58.22, QED 0.85
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DWXCNNUZEBMCMR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity to Angiotensin II receptor, type 1
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 519.53, ALogP 5.29, HBA 7, HBD 1, PSA 94.28, QED 0.3
Compound (SMILES): CN1C2CCCC1CC(OC(=O)c1cccc3[nH]cnc13)C2
InChIKey: SBVUOEWNVMMLHY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR-113808 from rat striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.37, ALogP 2.74, HBA 4, HBD 1, PSA 58.22, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: RZJQGNCSTQAWON-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 after 2 mins by fluorescence assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 314.36, ALogP 2.56, HBA 4, HBD 0, PSA 60.44, QED 0.82
Compound (SMILES): COc1nc(C)nc(Cl)c1NC1=NCCN1
InChIKey: WPNJAUFVNXKLIM-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 241.68, ALogP 0.82, HBA 6, HBD 2, PSA 71.43, QED 0.75
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)c(F)c3)C(=O)OC2)cc1
InChIKey: INRQTVDUZFESAO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against recombinant human prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.34, ALogP 2.84, HBA 4, HBD 0, PSA 60.44, QED 0.8
Compound (SMILES): C[C@H](C(=O)O)c1ccc(C[C@H]2CCC[C@@H]2O)cc1
InChIKey: SHAHPWSYJFYMRX-GDLCADMTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibitory activity against recombinant human prostaglandin G/H synthase 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 248.32, ALogP 2.58, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): CC(C)OC(=O)[C@@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)O[C@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: TZJJJPCPZWMZGF-XGPROSGXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin in an enzyme inhibition assay.
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 522.63, ALogP 3.34, HBA 7, HBD 3, PSA 148.8, QED 0.23
Compound (SMILES): COC(=O)[C@H]1CN(Cc2ccc(-c3ccccc3S(N)(=O)=O)cc2)C[C@@H]1c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BDKPVZLOOWYKEV-NREMKMRBSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against trypsin in an enzyme inhibition assay.
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 492.6, ALogP 2.67, HBA 6, HBD 3, PSA 139.57, QED 0.26
Compound (SMILES): COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC
InChIKey: XQYZDYMELSJDRZ-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of cGMP-stimulated phosphodiesterase 2 of porcine coronary arteries
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 339.39, ALogP 3.86, HBA 5, HBD 0, PSA 49.81, QED 0.68
Compound (SMILES): CC(C)c1ccc(C2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(O)OC2=O)cc1
InChIKey: ILRGQKBXWMOPOJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 386.47, ALogP 3.39, HBA 5, HBD 1, PSA 80.67, QED 0.81
Compound (SMILES): CC1(O)OC(=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: XEZLBSOUHPGMPG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 362.38, ALogP 2.41, HBA 5, HBD 1, PSA 80.67, QED 0.85
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc(Cl)cc2nc[nH]c12
InChIKey: ZSVQUSFCJUITKQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Displacement of [3H]GR-113808 from rat striatum 5-hydroxytryptamine 4 receptor
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 304.78, ALogP 2.04, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CC1(O)OC(=O)C(c2ccsc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: IJCAHTOZDZAWMG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 350.42, ALogP 2.33, HBA 6, HBD 1, PSA 80.67, QED 0.86
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(Cl)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: SOCDFDQSDXQOHR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 378.83, ALogP 2.92, HBA 5, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): CC1(OCC(F)(F)F)OC(=O)C(c2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: VHAKQCXBMKLGNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 444.4, ALogP 3.99, HBA 5, HBD 0, PSA 69.67, QED 0.52
Compound (SMILES): CC1(O)OC(=O)C(c2ccc(F)c(Cl)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OQDKPQRAGXTOIK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.82, ALogP 3.06, HBA 5, HBD 1, PSA 80.67, QED 0.81
Compound (SMILES): CC1(O)OC(=O)C(c2cc3ccccc3s2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: IJJFJQXHOVQXGZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 400.48, ALogP 3.48, HBA 6, HBD 1, PSA 80.67, QED 0.68
Compound (SMILES): CC1(O)OC(=O)C(c2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: KRTQGUUHKYUHLI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration was measured against Prostaglandin G/H synthase 2 in human whole blood
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 380.37, ALogP 2.54, HBA 5, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): Cc1c(C)c2ccc(OS(=O)(=O)c3ccc(C#N)cc3)cc2oc1=O
InChIKey: NXRGVVQIAHFCSU-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.37, ALogP 3.05, HBA 6, HBD 0, PSA 97.37, QED 0.53
Compound (SMILES): COc1ccc2c(C)c(C)c(=O)oc2c1
InChIKey: JDNSAFIIOVPTOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 204.22, ALogP 2.42, HBA 3, HBD 0, PSA 39.44, QED 0.67
Compound (SMILES): Cc1ccc(COc2ccc3c(C)c(C)c(=O)oc3c2)cc1
InChIKey: GXFXMBTYRNXLMV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory effect on Monoamine oxidase B, SD on IC50 values < 10%
Measurement: IC50 = 6.166 nM (pChEMBL 8.210000038146973)
Descriptors: MW 294.35, ALogP 4.3, HBA 3, HBD 0, PSA 39.44, QED 0.68
Compound (SMILES): Cc1c(C)c2ccc(OCc3ccc(Cl)cc3)cc2oc1=O
InChIKey: LVUUTOUXLZZNQA-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: In vitro inhibitory activity against monoamine oxidase B (MAO-B) in rat brain homogenate.
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 314.77, ALogP 4.64, HBA 3, HBD 0, PSA 39.44, QED 0.66