lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human muscarinic M2 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: Ki > 8210 nM (pChEMBL 5.085999965667725)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)nc1
InChIKey: RYCUBTFYRLAMFA-UHFFFAOYSA-N
Target: Methyl-CpG-binding protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51608
Assay: Binding Assay: DNA binding assays using recombinant MBDs. To produce recombinant His6-tagged MBD polypeptides from human MBD2 (MBD2-MBD), MBD2-MBD cDNA was amplified from clone MGC-45084 (American Type Culture Collection), using PCR primers containing BamHI and EcoRI recognition sites (5'-GGATCCATGGAGAGCGGGAAGAGGATGGA-3' (SEQ ID NO:1) and 5'-GAATTCCATCTTTCCAGTTCTGAAGT-3' (SEQ ID NO:2)), and then introduced into pFBC6H, a modified pFastBac-1 baculovirus expression vector (Invitrogen), that had been linearized via cutting with EcoRI and XbaI. This pFB6H-MBD2 expression construct was used to transform DH10BacE. coli competent cells (Invitrogen) to form an MBD2 expression bacmid via site-specific transposition. The MBD2 expression bacmid was then transfected into Sf9 insect cells for production of recombinant MBD2 baculovirus particles, which were used to infect Sf9 cells (1 MOI, 48 hours) to generate recombinant MBD2 protein.
Measurement: IC50 = 10460 nM (pChEMBL 4.980000019073486)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(-c2csc(Nc3cccnc3)n2)nc1
InChIKey: FZCUWQXYKMJMIR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3cccnc3)cs2)nc1
InChIKey: YVFMRJIXHKPNTN-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)cs2)nc1
InChIKey: IBMVKBJATBMJLP-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: VZHGZKUEVAANEJ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccccc1
InChIKey: DBWKEBCQXCVXLS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 464.58, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: JDKVLAUQQJFNTK-JHOKLZQASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-phenylisopropyladenosine from recombinant human A1AR expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.27, ALogP 2.66, HBA 7, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): N#Cc1cc(Cl)cc(Oc2cc(OCc3n[nH]c4nc(N)ccc34)ccc2Cl)c1
InChIKey: KXDIHAQCVNNLIB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNA-dependent DNA polymerase activity of N-terminal His6x-tagged HIV 1 reverse transcriptase Y181C mutant expressed in Escherichia coli (DE3) rosetta cells preincubated for 30 mins by SPA assay
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 426.26, ALogP 5.09, HBA 6, HBD 2, PSA 109.84, QED 0.46
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1209.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VUSRUVIDWSRKBU-POSUKJBFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]substance P from rat NK1 receptor expressed in CHO cell membrane by liquid scintillation counting
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1073.33
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: ZHGMDXSHODHWHV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membrane
Measurement: Ki = 2.38 nM (pChEMBL 8.619999885559082)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: UVUGBBNUQBSROH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 496.61, ALogP 5.36, HBA 6, HBD 2, PSA 79.63, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: DMTJDVSGJMJVRQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 481.6, ALogP 5.52, HBA 6, HBD 2, PSA 83.29, QED 0.39
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)o1
InChIKey: HDDDAEIHJFNBGK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human MMP-9 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr followed by susbstrate addition by fluorescent analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.46, ALogP 4.92, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP-7 (unknown origin)
Measurement: Ki = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: QNKSDDQPRLWOEC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 363.46, ALogP 3.33, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): CC#CCOc1ccc(S(=O)(=O)N[C@@H](C(=O)NO)[C@H](C)O)cc1
InChIKey: VMOSDDURWLNMNG-GXFFZTMASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 2471 nM (pChEMBL 5.610000133514404)
Descriptors: MW 342.37, ALogP -0.38, HBA 6, HBD 4, PSA 124.96, QED 0.3
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]5HT from human cloned 5HT1A receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)N(C)C(=O)CO5)CC3)cccc2n1
InChIKey: JAELRPUWEUXJPW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]dofetilide human ERG expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 416.53, ALogP 3.26, HBA 5, HBD 0, PSA 48.91, QED 0.65
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: SSOXZAQUVINQSA-BTJKTKAUSA-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 = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 240.35, ALogP 3.17, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): O=C1NC(=S)N[C@@]12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O
InChIKey: OEWLGQKSTDZKFN-WWHASAIZSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against muscle Glycogen Phosphorylase a
Measurement: Ki = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 264.26, ALogP -3.84, HBA 7, HBD 6, PSA 131.28, QED 0.27
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Partial agonist activity at human muscarinic M5 receptor expressed in CHO cells calcium response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of Chk1
Measurement: Ki > 8780 nM (pChEMBL 5.057000160217285)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): c1ccc(Nc2nc(-c3cccnc3)cs2)nc1
InChIKey: YVFMRJIXHKPNTN-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)cs2)nc1
InChIKey: IBMVKBJATBMJLP-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53ts Cells at the Permissive Temperature. (Class of assay: confirmatory) [Related pubchem assays: 902 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: VZHGZKUEVAANEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccc2cc(F)ccc2c1)c1ccccc1-c1ccccc1
InChIKey: DBWKEBCQXCVXLS-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 464.58, ALogP 6.57, HBA 2, HBD 1, PSA 32.34, QED 0.36
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(Cl)c3)nc(Cl)nc21
InChIKey: JDKVLAUQQJFNTK-JHOKLZQASA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125l]N 6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from recombinant human A3AR expressed in CHO cell membranes after 60 mins by gamma counting method
Measurement: Ki = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 406.27, ALogP 2.66, HBA 7, HBD 3, PSA 96.09, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1209.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VUSRUVIDWSRKBU-POSUKJBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 1073.33
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: ZHGMDXSHODHWHV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from SERT in rat brain stem membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: UVUGBBNUQBSROH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 496.61, ALogP 5.36, HBA 6, HBD 2, PSA 79.63, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: DMTJDVSGJMJVRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 481.6, ALogP 5.52, HBA 6, HBD 2, PSA 83.29, QED 0.39
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)o1
InChIKey: HDDDAEIHJFNBGK-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human MMP-10 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr followed by susbstrate addition by fluorescent analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.46, ALogP 4.92, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: QNKSDDQPRLWOEC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human full length MMP2 using Mca-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to testing measured for 15 mins by fluorometric analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 363.46, ALogP 3.33, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human cloned 5HT1D receptor expressed in CHO cells
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: SSOXZAQUVINQSA-BTJKTKAUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.35, ALogP 3.17, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Partial agonist activity at human muscarinic M4 receptor expressed in CHO cells calcium response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2
Measurement: Ki > 9520 nM (pChEMBL 5.020999908447266)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): c1ccc(Nc2nc(-c3cccnc3)cs2)nc1
InChIKey: YVFMRJIXHKPNTN-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)cs2)nc1
InChIKey: IBMVKBJATBMJLP-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: VZHGZKUEVAANEJ-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 1209.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VUSRUVIDWSRKBU-POSUKJBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in mouse HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 1073.33
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: ZHGMDXSHODHWHV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in rat striatum membrane
Measurement: Ki = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: UVUGBBNUQBSROH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 496.61, ALogP 5.36, HBA 6, HBD 2, PSA 79.63, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: DMTJDVSGJMJVRQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 481.6, ALogP 5.52, HBA 6, HBD 2, PSA 83.29, QED 0.39
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)o1
InChIKey: HDDDAEIHJFNBGK-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of human MMP-12 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr followed by susbstrate addition by fluorescent analysis
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 411.46, ALogP 4.92, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: QNKSDDQPRLWOEC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human full length MMP9 using Mca-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate incubated for 2 hrs prior to testing measured for 15 mins by fluorometric analysis
Measurement: IC50 = 529.1 nM (pChEMBL 6.28000020980835)
Descriptors: MW 363.46, ALogP 3.33, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5HT reuptake at SERT in rat cortical synaptosomes
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: SSOXZAQUVINQSA-BTJKTKAUSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 240.35, ALogP 3.17, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Antagonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 917 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Partial agonist activity at human muscarinic M3 receptor expressed in CHO cells calcium response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: MAP/microtubule affinity-regulating kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27448
Assay: Inhibition of CTAK1
Measurement: Ki > 6670 nM (pChEMBL 5.176000118255615)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): c1ccc(Nc2nc(-c3cccnc3)cs2)nc1
InChIKey: YVFMRJIXHKPNTN-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Firefly Luciferase. (Class of assay: confirmatory) [Related pubchem assays: 2309 (Probe Summary for Inhibitors and Stabilizers of Firefly Luciferase)]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccncc3)cs2)nc1
InChIKey: IBMVKBJATBMJLP-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: VZHGZKUEVAANEJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 1209.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VUSRUVIDWSRKBU-POSUKJBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Agonist activity at rat mu opioid receptor expressed in mouse HN9.10 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1073.33
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: ZHGMDXSHODHWHV-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 brain homogenate
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(N3CCOCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: UVUGBBNUQBSROH-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 496.61, ALogP 5.36, HBA 6, HBD 2, PSA 79.63, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(N3CCCC3)c2)cc1-c1ccc2c(C3CCNCC3)noc2c1
InChIKey: DMTJDVSGJMJVRQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 481.6, ALogP 5.52, HBA 6, HBD 2, PSA 83.29, QED 0.39
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)o1
InChIKey: HDDDAEIHJFNBGK-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human MMP-13 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr followed by susbstrate addition by fluorescent analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 411.46, ALogP 4.92, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: QNKSDDQPRLWOEC-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP-2 (unknown origin)
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.46, ALogP 3.33, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity at 5HT2A receptor
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: SSOXZAQUVINQSA-BTJKTKAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 240.35, ALogP 3.17, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Partial agonist activity at human muscarinic M2 receptor expressed in CHO cells calcium response
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of GSK3alpha
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): c1ccc(Nc2nc(-c3cccnc3)cs2)nc1
InChIKey: YVFMRJIXHKPNTN-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 254.32, ALogP 3.34, HBA 5, HBD 1, PSA 50.7, QED 0.78
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: VZHGZKUEVAANEJ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum longitudinal muscle with myenteric plexus assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 1209.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VUSRUVIDWSRKBU-POSUKJBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonist activity at delta opioid receptor in ICR mouse vas deferens assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 1073.33
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: ZHGMDXSHODHWHV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH233930 from human D1 receptor expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): Cc1cc(=O)c(O)c(C(=O)NCc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)o1
InChIKey: HDDDAEIHJFNBGK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of human MMP-14 using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate preincubated for 1 hr followed by susbstrate addition by fluorescent analysis
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 411.46, ALogP 4.92, HBA 4, HBD 2, PSA 79.54, QED 0.49
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Enzyme Inhibition Assay: Human recombinant active MMP-2 and MMP-7, and the catalytic domains of MMP-3 and MMP-14/MT1-MMP were purchased from EMD Chemicals, Inc. (San Diego, Calif., USA); human recombinant catalytic domains of MMP-1, MMP-8, and MMP-9 were purchased from Enzo Life Sciences, Inc. (Farmingdale, N.Y., USA); human recombinant active ADAM9 and ADAM10 were purchased from R&D Systems (Minneapolis, Minn., USA). Fluorogenic substrates MOCAc-Pro-Leu-Gly-Leu-A2pr(Dnp)-Ala-Arg-NH2 (for MMP-2, MMP-7, MMP-9 and MMP-14) and MOCAc-Arg-Pro-Lys-Pro-Val-Glu-Nva-Trp-Arg-Lys(Dnp)-NH2 (for MMP-3) were purchased from Peptides International (Louisville, Ky., USA); Mca-KPLGL-Dpa-AR-NH2 (for MMP-1, MMP-8 and ADAM10) and Mca-PLAQAV-Dpa-RSSSR-NH2 (for ADAM9) were purchased from R&D Systems (Minneapolis, Minn., USA). The Km values for MMP-2, MMP-9 and MMP-14 were the same as previously reported by Gooyit et al. ((2013) J. Med. Chem. 56(20):8139-8150). Inhibitor stock solutions (10 mM) were prepared freshly in DMSO before enzyme inhibition assays. We followed the same methodology for enzyme inhibition studies as reported before by Page-McCaw et al. ((2007) Nat Rev Mol Cell Biol 8(3):221-233). Enzyme inhibition studies were carried out using a Cary Eclipse fluorescence spectrophotometer (Varian, Walnut Creek, Calif., USA). Compound 1 was stable in the buffers used in the kinetic assays.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): CC(=O)Nc1ccc(Oc2ccc(S(=O)(=O)CC3CS3)cc2)cc1
InChIKey: QNKSDDQPRLWOEC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (unknown origin)
Measurement: Ki = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 363.46, ALogP 3.33, HBA 5, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Binding affinity at 5HT2B receptor
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccn1.O=C(O)/C=C\C(=O)O
InChIKey: SSOXZAQUVINQSA-BTJKTKAUSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 240.35, ALogP 3.17, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Partial agonist activity at human muscarinic M1 receptor expressed in CHO cells calcium response
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MARK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0L2
Assay: Inhibition of MARK
Measurement: Ki > 8440 nM (pChEMBL 5.073999881744385)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: VZHGZKUEVAANEJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from rat mu opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 1209.33
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: VUSRUVIDWSRKBU-POSUKJBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum longitudinal muscle with myenteric plexus assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1073.33
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccccc2)c1.Cl
InChIKey: ZHGMDXSHODHWHV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2 receptor expressed in HEK cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: Ki = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity at 5HT6 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73
Compound (SMILES): COc1cc(OC)c(/C=C2/C(=O)Nc3ccccc32)c(OC)c1
InChIKey: JBJYTZXCZDNOJW-JLHYYAGUSA-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 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 311.34, ALogP 3.21, HBA 4, HBD 1, PSA 56.79, QED 0.88
Compound (SMILES): Cc1ccccc1CN1CCC(N2CCC(n3c(=O)[nH]c4ccccc43)CC2)CC1
InChIKey: CWPKTBMRVATCBL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08911
Assay: Antagonist activity at rat muscarinic M5 receptor expressed in CHO cells assessed as inhibition of Ach-induced calcium response
Measurement: IC50 = 3970 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.27, QED 0.72
Compound (SMILES): CCn1c2cc(Cl)c(O)cc2c(=O)c2c(=O)o[nH]c21
InChIKey: HNODKCFEFLQKBO-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of PKCdelta
Measurement: Ki > 8890 nM (pChEMBL 5.051000118255615)
Descriptors: MW 280.67, ALogP 1.81, HBA 5, HBD 2, PSA 88.23, QED 0.71
Compound (SMILES): c1ccc(Nc2nc(-c3ccccn3)cs2)cc1
InChIKey: VZHGZKUEVAANEJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: PUBCHEM_BIOASSAY: Luminescence-based counterscreen for activators of the Aryl Hydrocarbon Receptor (AHR): cell-based high throughput dose response screening assay for activators of the Pregnane X Receptor (PXR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))]
Measurement: EC50 = 73660 nM (pChEMBL 4.130000114440918)
Descriptors: MW 253.33, ALogP 3.95, HBA 4, HBD 1, PSA 37.81, QED 0.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: UTXLSPLKQGPIPL-WXYSSXJFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: IC50 = 1.445 nM (pChEMBL 8.84000015258789)
Descriptors: MW 1209.33
Compound (SMILES): O=S(=O)(CC1CS1)c1ccc(Oc2ccccc2)cc1
InChIKey: LSONWRHLFZYHIN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP9
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 306.41, ALogP 3.37, HBA 4, HBD 0, PSA 43.37, QED 0.79
Compound (SMILES): Cc1ccc2c(N3CCN(CCc4ccc5c(c4)NC(=O)CO5)CC3)cccc2n1
InChIKey: KGVROJQOCQABGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity at 5HT2C receptor
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 402.5, ALogP 3.24, HBA 5, HBD 1, PSA 57.7, QED 0.73