lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: WZJFKVHMXBGZBQ-ANYOKISRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Compound was evaluated for the inhibition of Angiotensin I converting enzyme
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 422.48, ALogP 2.45, HBA 4, HBD 2, PSA 103.78, QED 0.65
Compound (SMILES): NCC(c1ccccc1)c1ccccc1
InChIKey: RXMTUVIKZRXSSM-UHFFFAOYSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at human trace amine associated receptor 1 expressed in RD-HGA16 CHO-K1 cells coexpressed with Galpha16 protein assessed as internal calcium mobilization by calcium 3 assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 197.28, ALogP 2.78, HBA 1, HBD 1, PSA 26.02, QED 0.8
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)CCS
InChIKey: HYIXVZHJZDSDBA-LURJTMIESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme with relative to captopril(=1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 203.26, ALogP 0.38, HBA 3, HBD 2, PSA 57.61, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)[C@@H](C#Cc3ccccc3)OC)cc2)cc1
InChIKey: XFLXFAKGEAQTOI-MIHMCVIASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 465.53, ALogP 3.16, HBA 5, HBD 2, PSA 101.93, QED 0.5
Compound (SMILES): CCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(Cl)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIKey: DDUPDZLICFQTTM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP450 3A4 isozyme
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 621.22, ALogP 6.93, HBA 6, HBD 0, PSA 58.44, QED 0.11
Compound (SMILES): CO[C@H](C#Cc1ccccc1)C(NS(=O)(=O)c1ccc(-c2ccc(SC)cc2)cc1)C(=O)O
InChIKey: AXDNELHYOHIRLD-MIHMCVIASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 481.6, ALogP 3.87, HBA 5, HBD 2, PSA 92.7, QED 0.37
Compound (SMILES): COc1ccc(C#Cc2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: ZSZSGGNFCMWYDF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 465.55, ALogP 3.33, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): C1=C(c2cccnc2)C2CC[C@H](CC1)N2
InChIKey: BACMDOCEIHERJI-AMGKYWFPSA-N
Target: Neuronal acetylcholine receptor subunit beta-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity to Nicotinic acetylcholine receptor alpha3-beta4 using +/-[3H]epibatidine as radioligand in pig adrenal gland
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 200.28, ALogP 2.38, HBA 2, HBD 1, PSA 24.92, QED 0.75
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NS(=O)(=O)Cc2ccccc2)c1=O
InChIKey: IAUCJCVFWZNVBL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated to inhibit the thrombin enzyme
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 455.54, ALogP 1.7, HBA 7, HBD 3, PSA 136.18, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(C(=O)O)[C@@H](C#Cc3ccccc3)OCc3ccccc3)cc2)cc1
InChIKey: TYFXGYABSVUPRB-IDCGIGBZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 541.63, ALogP 4.73, HBA 5, HBD 2, PSA 101.93, QED 0.28
Compound (SMILES): Clc1ccc(C2=CCC[C@H]3CCC2N3)cn1
InChIKey: TVSNVPGPFGAKPT-NUHJPDEHSA-N
Target: Neuronal acetylcholine receptor subunit beta-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity to Nicotinic acetylcholine receptor alpha3-beta4 using +/-[3H]epibatidine as radioligand in pig adrenal gland
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 234.73, ALogP 3.03, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): Cc1nc2n(c(=O)c1CCN1CCC(c3noc4cc(F)ccc34)CC1)CCCC2
InChIKey: RAPZEAPATHNIPO-UHFFFAOYSA-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 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 410.49, ALogP 3.59, HBA 6, HBD 0, PSA 64.16, QED 0.66
Compound (SMILES): O=C(O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(=O)O)cc(=O)c34)cccc2o1
InChIKey: IMZMKUWMOSJXDT-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Competitive binding affinity to Nluc-fused human GPR35 expressed in CHO-K1 cells assessed as inhibition constant using furimazine as substrate incubated for 30 mins followed by substrate addition by in presence of 10-(4-(2-(4-(4-((2,8-dicarboxy-6-hydroxy-10-methylpyrido[3,2-g]quinolin-4-yl)oxy)butyl)-1H-1,2,3-triazol-1-yl)ethoxy)phenyl)-5,5-difluoro-2,7,9-trimethyl-5H-imidazo[1,2-c]pyrrolo[2,1-f][1,3,2]diazaborinin-6-ium-5-uide
Measurement: Ki = 2970 nM (pChEMBL 5.53000020980835)
Descriptors: MW 468.37, ALogP 2.11, HBA 9, HBD 3, PSA 173.71, QED 0.35
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(Cl)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2
InChIKey: ZCWOGLIPVLGIOM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP450 3A4 isozyme
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 633.23, ALogP 6.85, HBA 6, HBD 0, PSA 58.44, QED 0.12
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O
InChIKey: GLUBLISJVJFHQS-VIFPVBQESA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Affinity fo the compound against human Intestinal peptide transporter PepT1 in Caco-2 cells was measured as inhibition of [14C]Gly-Sar uptake
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 222.24, ALogP -0.24, HBA 3, HBD 3, PSA 92.42, QED 0.64
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: UMBHCIONUFCHIP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 451.57, ALogP 4.25, HBA 4, HBD 2, PSA 83.47, QED 0.41
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC
InChIKey: TTWJBBZEZQICBI-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 2772 nM (pChEMBL 5.559999942779541)
Descriptors: MW 299.8, ALogP 2, HBA 4, HBD 2, PSA 67.59, QED 0.76
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3cccc(N4CCOCC4)c3)C(=O)O)cc2)cc1
InChIKey: KMBQQDDLWIEVKL-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 3520 nM (pChEMBL 5.449999809265137)
Descriptors: MW 520.61, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Oc3ccccc3)cc2)cc1
InChIKey: XHIUPZBXQZTGTG-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 497.57, ALogP 5.32, HBA 4, HBD 2, PSA 92.7, QED 0.32
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: FFHXMPKAWWFPSX-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 8620 nM (pChEMBL 5.059999942779541)
Descriptors: MW 495.35, ALogP 2.47, HBA 5, HBD 3, PSA 121.8, QED 0.48
Compound (SMILES): COc1nsnc1N1CCN(C[C@@H](Cc2cccnc2)NC(=O)C2(C)CCCCC2)CC1
InChIKey: SWKBPFACSXLZFM-LJQANCHMSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Percent inhibition towards dopamine D3 receptor
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 458.63, ALogP 2.76, HBA 8, HBD 1, PSA 83.48, QED 0.65
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: QFUKIOJKDCKUGI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 446.48, ALogP 1.72, HBA 6, HBD 3, PSA 131.03, QED 0.5
Compound (SMILES): CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1SCc1ccc(F)cc1
InChIKey: VGIQUSQBXZXBGW-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Steady state and transient kinetics to a freely reversible, non-covalently bound, human recombinant Phospholipase A2 (rhLp-PLA2) was determined
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 720.84, ALogP 7.06, HBA 8, HBD 0, PSA 76.26, QED 0.07
Compound (SMILES): CCc1cn(CC(=O)N(CCN(CC)CC)Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)c(SCc2ccc(F)cc2)nc1=O
InChIKey: RZYAVBJCTLMHKS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibitory activity against CYP450 3A4 isozyme
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 654.77, ALogP 7.29, HBA 6, HBD 0, PSA 58.44, QED 0.08
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)NC(CC#CCOc3ccccc3)C(=O)O)cc2)cc1
InChIKey: ZZBMCFITYYSQSJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 508.55, ALogP 3.15, HBA 6, HBD 3, PSA 131.03, QED 0.36
Compound (SMILES): COc1ccc(CC2=C(c3ccc(Cl)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: RQUIHRSTPLMWSU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 436.89, ALogP 4.76, HBA 5, HBD 1, PSA 64.99, QED 0.56
Compound (SMILES): O=C(O)C(CC#CCOc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1
InChIKey: MWPVYUMZDJJEOU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 514.4, ALogP 4.32, HBA 4, HBD 2, PSA 92.7, QED 0.44
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCc3ccccc3)C(=O)O)cc2)cc1
InChIKey: PMHIYNQSFXKIMZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 777 nM (pChEMBL 6.110000133514404)
Descriptors: MW 449.53, ALogP 3.73, HBA 4, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): COc1cc2c(c(OC)c1OC)-c1ccc(OC)c(=O)cc1C(NC(C)=O)CC2
InChIKey: IAKHMKGGTNLKSZ-UHFFFAOYSA-N
Target: Microphthalmia-associated transcription factor (SINGLE PROTEIN), Homo sapiens
UniProt: O75030
Assay: PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944]
Measurement: AC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 399.44, ALogP 2.87, HBA 6, HBD 1, PSA 83.09, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)c2csc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)c2)cc1
InChIKey: WUKUJFFVJZRRNH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 505.6, ALogP 2.76, HBA 7, HBD 2, PSA 126.84, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCCC3)C(=O)O)cc2)cc1
InChIKey: PTRUGAYWWQMKAT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.54, ALogP 2.58, HBA 5, HBD 2, PSA 95.94, QED 0.61
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1OCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: RJSZSZMMKYSISN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: compound was measured for affinity against 5-hydroxytryptamine 1B receptor labelled with [3H]5-HT radioligand in striatum tissue
Measurement: IC50 = 5530 nM (pChEMBL 5.260000228881836)
Descriptors: MW 442.59, ALogP 3.45, HBA 7, HBD 0, PSA 65.98, QED 0.5
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(Br)cc2)cc1)C(=O)O
InChIKey: GCCFOYRWIAVTCA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 3330 nM (pChEMBL 5.480000019073486)
Descriptors: MW 452.33, ALogP 2.89, HBA 4, HBD 2, PSA 92.7, QED 0.63
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc3c(c2)OCO3)cc1
InChIKey: WYTXTYOLYMMDCW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 449.48, ALogP 3.26, HBA 5, HBD 2, PSA 101.93, QED 0.56
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(S(C)(=O)=O)CC3)C(=O)O)cc2)cc1
InChIKey: LRNHIFFROICLCJ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.64, ALogP 1.06, HBA 7, HBD 2, PSA 133.32, QED 0.46
Compound (SMILES): O=C(O)C(CC#CCN1CCCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZJBLIILJIFWDHP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.51, ALogP 2.57, HBA 4, HBD 2, PSA 86.71, QED 0.68
Compound (SMILES): COCCOc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)cc1
InChIKey: NJHUORLPMNSFLB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 2428 nM (pChEMBL 5.619999885559082)
Descriptors: MW 479.55, ALogP 3.55, HBA 5, HBD 2, PSA 101.93, QED 0.34
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)s2)cc1
InChIKey: HSFOMBDSDMOJCP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 441.53, ALogP 3.6, HBA 5, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC(CC#Cc2ccccc2)C(=O)O)cc1)c1ccc(Cl)cc1
InChIKey: ZCJYXMGAZICHPN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 482.95, ALogP 3.77, HBA 4, HBD 3, PSA 112.57, QED 0.44
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC(CC#CCN2CCOCC2)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: AWDSUFIHUSMPAR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 550.43, ALogP 2.16, HBA 6, HBD 3, PSA 125.04, QED 0.43
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIKey: XZFOATQBCODVSR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 5060 nM (pChEMBL 5.300000190734863)
Descriptors: MW 474.6, ALogP 2.53, HBA 6, HBD 2, PSA 95.94, QED 0.45
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(C(=O)OC(C)(C)C)CC3)C(=O)O)cc2)cc1
InChIKey: YUOAPDQYFOIVNS-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 557.67, ALogP 3.04, HBA 7, HBD 2, PSA 125.48, QED 0.47
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccc(N4CCOCC4)cc3)C(=O)O)cc2)cc1
InChIKey: LQLNFJVHRIWFTO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 520.61, ALogP 3.37, HBA 6, HBD 2, PSA 105.17, QED 0.44
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(NC(=O)N2CCCC2)cc1)C(=O)O
InChIKey: SBJYHMQPQSBUBA-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.46, ALogP 1.09, HBA 5, HBD 3, PSA 125.04, QED 0.58
Compound (SMILES): O=C(O)C(CC#Cc1ccccc1)NS(=O)(=O)c1ccc(-c2ccc(-c3ccccc3)cc2)cc1
InChIKey: NDCGWDYXJPEWRR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 > 9999 nM (pChEMBL 5)
Descriptors: MW 481.57, ALogP 5.19, HBA 3, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NC(CC#CCOc2ccccc2)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: GLFZNNLEMNMSQE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 557.42, ALogP 3.91, HBA 5, HBD 3, PSA 121.8, QED 0.34
Compound (SMILES): CCOc1cccc(-c2ccc(S(=O)(=O)NC(CC#Cc3ccccc3)C(=O)O)cc2)c1
InChIKey: SCKGCOPJBBAWME-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibitory activity against human matrix metalloprotease-13 in quenched fluorescence assay at pH 7.4
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 449.53, ALogP 3.93, HBA 4, HBD 2, PSA 92.7, QED 0.51
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCOCC3)C(=O)O)cc2)cc1
InChIKey: DPNFTGXQMOIHKK-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 458.54, ALogP 1.82, HBA 6, HBD 2, PSA 105.17, QED 0.58
Compound (SMILES): COc1ccc(CC2=C(c3ccc(Cl)c(Cl)c3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: RYEVVTBWAHSOKY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 471.34, ALogP 5.41, HBA 5, HBD 1, PSA 64.99, QED 0.49
Compound (SMILES): O=C(O)C(CC#CCN1CCOCC1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ILNPRELUGQHUMU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 428.51, ALogP 1.81, HBA 5, HBD 2, PSA 95.94, QED 0.65
Compound (SMILES): COCC#CCC(NS(=O)(=O)c1ccc(-c2ccc(OC)cc2)cc1)C(=O)O
InChIKey: QJKGJGURDPRKGW-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 = 4090 nM (pChEMBL 5.389999866485596)
Descriptors: MW 403.46, ALogP 2.13, HBA 5, HBD 2, PSA 101.93, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(CC#CCN3CCN(c4ccccc4)CC3)C(=O)O)cc2)cc1
InChIKey: GVUFJCREUUFMPP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory activity against human matrix metalloprotease-3 (MMP-3) (at pH 7.4)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 533.65, ALogP 3.31, HBA 6, HBD 2, PSA 99.18, QED 0.41
Compound (SMILES): Cc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: HUUWRVJBRKRKHX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Tested for antagonistic activity against Endothelin B receptor in the rat cerebellum.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 400.43, ALogP 4.12, HBA 5, HBD 1, PSA 64.99, QED 0.67
Compound (SMILES): C1=C(c2cnccn2)C2CC[C@H](CC1)N2
InChIKey: OUIUWJZTMGVMCX-FTNKSUMCSA-N
Target: Neuronal acetylcholine receptor subunit beta-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity to Nicotinic acetylcholine receptor alpha3-beta4 using +/-[3H]epibatidine as radioligand in pig adrenal gland
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): C1=C(c2cncnc2)C2CC[C@H](CC1)N2
InChIKey: PAOZWTXNJKJBTG-NUHJPDEHSA-N
Target: Neuronal acetylcholine receptor subunit beta-4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12392
Assay: Binding affinity to Nicotinic acetylcholine receptor alpha3-beta4 using +/-[3H]epibatidine as radioligand in pig adrenal gland
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 201.27, ALogP 1.77, HBA 3, HBD 1, PSA 37.81, QED 0.75
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1C
InChIKey: WWMOPKHFPOIUHU-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 430.46, ALogP 4.13, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): COc1ccc(CC2=C(c3ccc4c(c3)OCO4)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: SUKHVLAHDGZTPC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Tested for antagonistic activity against Endothelin B receptor in the rat cerebellum.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 446.46, ALogP 3.83, HBA 7, HBD 1, PSA 83.45, QED 0.58
Compound (SMILES): O=C1OC(O)(c2ccccc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: SDCJODJPKKXXTB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Tested for antagonistic activity against Endothelin B receptor in the rat cerebellum.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 386.4, ALogP 3.81, HBA 5, HBD 1, PSA 64.99, QED 0.69
Compound (SMILES): O=C1OC(O)(c2ccc(Cl)cc2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: HIOIBSDPMJWBMG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Tested for antagonistic activity against Endothelin B receptor in the rat cerebellum.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 420.85, ALogP 4.47, HBA 5, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): O=C1OC(O)(c2ccc(Cl)c(Cl)c2)C(Cc2ccccc2)=C1c1ccc2c(c1)OCO2
InChIKey: GTADCEYWHLRYOB-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 455.29, ALogP 5.12, HBA 5, HBD 1, PSA 64.99, QED 0.55
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccccc2)cc1
InChIKey: JZHLIUOZBXWYGJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Tested for antagonistic activity against Endothelin B receptor in the rat cerebellum.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 416.43, ALogP 3.82, HBA 6, HBD 1, PSA 74.22, QED 0.64
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(OC)c(C)c2)cc1
InChIKey: LCTRHYXOTRTJQR-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 460.48, ALogP 4.14, HBA 7, HBD 1, PSA 83.45, QED 0.55
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(Cl)cc2)cc1
InChIKey: BIXNVCGHAZAOLY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Tested for antagonistic activity against Endothelin B receptor in the rat cerebellum.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 450.87, ALogP 4.48, HBA 6, HBD 1, PSA 74.22, QED 0.58
Compound (SMILES): COc1ccc(C2(O)OC(=O)C(c3ccc4c(c3)OCO4)=C2Cc2ccc(C)cc2)cc1
InChIKey: SGMHXYMWOLAIMX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: Tested for antagonistic activity against Endothelin B receptor in the rat cerebellum.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 430.46, ALogP 4.13, HBA 6, HBD 1, PSA 74.22, QED 0.61
Compound (SMILES): C=CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O
InChIKey: MJCQAXMJLOGLCR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity of specific [3H]R-PIA binding to rat Adenosine A1 receptor in HEK293 cells
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 282.3, ALogP 1.28, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): COc1ccc(CC2=C(c3ccccc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: GCLJDQQEPIRTNF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 402.45, ALogP 4.1, HBA 5, HBD 1, PSA 64.99, QED 0.63
Compound (SMILES): COc1ccc(CC2=C(c3ccc(C)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: OKZRQVZTVLKRLK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 > 2700 nM (pChEMBL 5.568999767303467)
Descriptors: MW 416.47, ALogP 4.41, HBA 5, HBD 1, PSA 64.99, QED 0.6
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccccc2CN1
InChIKey: FIUSEJZZMQXDRM-NGURIHQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 449.64, ALogP 3.85, HBA 4, HBD 3, PSA 64.6, QED 0.63
Compound (SMILES): Nc1nc(N)c2nc(CCSc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: FXGBKUVTNNFJHR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Ability to inhibit human HeLa cell dihydrofolate reductase in vitro was determined
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 471.5, ALogP 0.97, HBA 10, HBD 5, PSA 207.3, QED 0.26
Compound (SMILES): COc1ccc(CC2=C(c3ccc(OC)cc3)C(=O)OC2(O)c2ccc(OC)cc2)cc1
InChIKey: JCPFQTABMZGRMJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Tested for antagonistic activity against Endothelin B receptor in the humans (CHO expressed).
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 432.47, ALogP 4.11, HBA 6, HBD 1, PSA 74.22, QED 0.57
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1
InChIKey: BOXRUELCJUEBJH-FBQMUFCQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity determined on Opioid receptor kappa 1 in Guinea pig brain membranes using radioligand [3H]U-69593
Measurement: Ki = 6.91 nM (pChEMBL 8.15999984741211)
Descriptors: MW 438.61, ALogP 4.47, HBA 4, HBD 3, PSA 72.8, QED 0.57
Compound (SMILES): CC(=O)O[C@H]1C(=O)[C@@]2(C)[C@H]([C@H](OC(=O)c3ccccc3)[C@]3(O)C[C@H](OC(=O)[C@H](O)[C@@H](NC(=O)c4ccccc4)c4ccccc4)C(C)=C1C3(C)C)[C@]1(OC(C)=O)CO[C@@H]1C[C@@H]2O
InChIKey: RCINICONZNJXQF-MZXODVADSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: High Content Imaging Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF Cells. (Class of assay: confirmatory) 
Measurement: Potency = 130.9 nM (pChEMBL 6.880000114440918)
Descriptors: MW 853.92, ALogP 3.74, HBA 14, HBD 4, PSA 221.29, QED 0.13
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccccc1
InChIKey: GOMFYDFQXWRAGC-MAFNXUKGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity of compound for Opioid receptor kappa 1 was determined using [3H]U-69593 as radioligand from guinea pig caudate
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 422.61, ALogP 4.77, HBA 3, HBD 2, PSA 52.57, QED 0.64
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(NS(C)(=O)=O)cc2)c1
InChIKey: RRLFSIAYEBCALH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of human Gonadotropin-releasing hormone receptor binding
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 489.69, ALogP 5.98, HBA 3, HBD 3, PSA 73.99, QED 0.23
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)[C@H]1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-VMGNSXQWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O
InChIKey: GMVPRGQOIOIIMI-DWKJAMRDSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q06219
Assay: Agonist activity at Nurr1 in mouse MN9D cells measured by NBRE-based luciferase reporter gene assay
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 354.49, ALogP 3.48, HBA 4, HBD 3, PSA 94.83, QED 0.35
Compound (SMILES): CC(=O)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIKey: FLTBEMVEAFMWDD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibitory concentration against histamine H1 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 352.86, ALogP 4.28, HBA 2, HBD 0, PSA 33.2, QED 0.71
Compound (SMILES): Oc1c(Cl)cc(Cl)c(Cl)c1Cc1c(O)c(Cl)cc(Cl)c1Cl
InChIKey: ACGUYXCXAPNIKK-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 406.91, ALogP 6.61, HBA 2, HBD 2, PSA 40.46, QED 0.55
Compound (SMILES): Oc1c(I)cc(Cl)c2cccnc12
InChIKey: QCDFBFJGMNKBDO-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 79432.8 nM (pChEMBL 4.099999904632568)
Descriptors: MW 305.5, ALogP 3.2, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): COc1ccc2cccc(CCNC(C)=O)c2c1
InChIKey: YJYPHIXNFHFHND-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of [125I]2-iodomelatonin from human recombinant MT1 receptor expressed in HEK293 cells after 2 hrs by gamma counting
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 243.31, ALogP 2.53, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(Cl)cc3)[nH]c2n(C)c1=O
InChIKey: PJMZAQWLPMVOMG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 290.71, ALogP 1.28, HBA 5, HBD 1, PSA 72.68, QED 0.73
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccccc3c2CCNCCCCc2ccc(O)cc2)c1
InChIKey: PACZUAOKBGMJAN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of rat gonadotropin-releasing hormone receptor
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 412.58, ALogP 6.31, HBA 2, HBD 3, PSA 48.05, QED 0.28
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(N)cc3)[nH]c2n(C)c1=O
InChIKey: LWDNIXPAGBUFTP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 1.75 nM (pChEMBL 8.760000228881836)
Descriptors: MW 271.28, ALogP 0.21, HBA 6, HBD 2, PSA 98.7, QED 0.62
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(C(=O)O)cc3)[nH]c2n(C)c1=O
InChIKey: VOGIMZNURUXDIJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 300.27, ALogP 0.33, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c(OC)c1
InChIKey: HBUQFUGZVUPQIO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 316.32, ALogP 0.64, HBA 7, HBD 1, PSA 91.14, QED 0.77
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(C(=O)O)c3)[nH]c2n(C)c1=O
InChIKey: QRGYKGMTLSMLOI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 300.27, ALogP 0.33, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): Cc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: XAMDGANBXINPSA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat brain membrane preparations using N6-[3H]cyclohexyladenosine as a radioligand
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 270.29, ALogP 0.94, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): CC(=O)N(C)CC#CCN1CCCC1
InChIKey: HWYHDWGGACRVEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]QNB in genetically transformed mouse cell line (m1C2) transfected with Muscarinic acetylcholine receptor M1
Measurement: IC50 = 2450 nM (pChEMBL 5.610000133514404)
Descriptors: MW 194.28, ALogP 0.56, HBA 2, HBD 0, PSA 23.55, QED 0.6
Compound (SMILES): CC(C)C(NC(=O)Cn1c(-c2ccccc2)ccc(NC(=O)OCc2ccccc2)c1=O)C(=O)C(F)(F)F
InChIKey: MQIPGYPHWSTWGE-UHFFFAOYSA-N
Target: Trypsin II (SINGLE PROTEIN), Bos taurus
UniProt: Q29463
Assay: Inhibitory activity against bovine pancreatic trypsin
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 529.52, ALogP 4.54, HBA 6, HBD 2, PSA 106.5, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(S(=O)(=O)NCCN(C)C)cc3)[nH]c2n(CCC)c1=O
InChIKey: RFOUTECLIYSGOW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human A1 adenosine receptor assessed as inhibition constant
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 462.58, ALogP 1.21, HBA 8, HBD 2, PSA 122.09, QED 0.47
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3N)[nH]c2n(C)c1=O
InChIKey: PFYRHBKLMLLPGV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 271.28, ALogP 0.21, HBA 6, HBD 2, PSA 98.7, QED 0.62
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3C(=O)O)[nH]c2n(C)c1=O
InChIKey: BBISNWCHHLHHHN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 300.27, ALogP 0.33, HBA 6, HBD 2, PSA 109.98, QED 0.71
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(N)c3)[nH]c2n(C)c1=O
InChIKey: YHFUPFABICLMEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 271.28, ALogP 0.21, HBA 6, HBD 2, PSA 98.7, QED 0.62
Compound (SMILES): O=P1(N(CCCl)CCCl)NCCCO1
InChIKey: CMSMOCZEIVJLDB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 261.09, ALogP 1.88, HBA 2, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): C=CCN1CC[C@H]2Cc3c(cccc3OC)C[C@@H]21
InChIKey: ASEDQXVCNPLEIO-ZFWWWQNUSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC(C)c1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: ZUJGXFRFKXBIRG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 298.35, ALogP 1.75, HBA 5, HBD 1, PSA 72.68, QED 0.78
Compound (SMILES): CCCN1CCN(CCC)C2(COc3cccc(OC)c3C2)C1
InChIKey: VRMULSJRQNKWMK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.46, ALogP 2.81, HBA 4, HBD 0, PSA 24.94, QED 0.83
Compound (SMILES): C=CCN1CC[C@@H]2Cc3c(cccc3OC)C[C@H]21
InChIKey: ASEDQXVCNPLEIO-UKRRQHHQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for [3H]raclopride-labeled dopamine receptor D2 in rat striatum
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 243.35, ALogP 2.67, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)CC1COc2cccc(OC)c2C1
InChIKey: PXTNZNWAFOHMBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 456.63, ALogP 4.45, HBA 5, HBD 0, PSA 59.08, QED 0.38
Compound (SMILES): CCCN1CCN(CCCCN2C(=O)CC3(CCCC3)CC2=O)CC12COc1cccc(OC)c1C2
InChIKey: OKHZLUNVXJPWKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin
Measurement: IC50 = 11220.18 nM (pChEMBL 4.949999809265137)
Descriptors: MW 497.68, ALogP 3.89, HBA 6, HBD 0, PSA 62.32, QED 0.4
Compound (SMILES): CC(C)NCC(O)COc1ccc(-c2ncc[nH]2)cc1
InChIKey: XJBQTMUIVGJIHL-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Activity at beta-1 adrenergic receptor
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 3, PSA 70.17, QED 0.72
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCNCC1COc2ccccc2C1
InChIKey: ZXXWEZYYAYQNEN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin
Measurement: IC50 = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 384.52, ALogP 3.32, HBA 4, HBD 1, PSA 58.64, QED 0.58
Compound (SMILES): CCCN(CCC)CC1COc2cccc(OC)c2C1
InChIKey: BMXRASUARGEUDH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 277.41, ALogP 3.37, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CCCNC(=O)NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: RKWGIWYCVPQPMF-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 276.75, ALogP 1.74, HBA 3, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): CC(C)(C)NC[C@H](O)COc1nsnc1N1CCOCC1
InChIKey: BLJRIMJGRPQVNF-JTQLQIEISA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 316.43, ALogP 0.5, HBA 8, HBD 2, PSA 79.74, QED 0.79
Compound (SMILES): Cn1c(=O)c2nc(-c3ccccc3O)[nH]c2n(C)c1=O
InChIKey: AQYLAPWVIRRDFG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 272.26, ALogP 0.33, HBA 6, HBD 2, PSA 92.91, QED 0.67
Compound (SMILES): COc1ccccc1-c1nc2c(=O)n(C)c(=O)n(C)c2[nH]1
InChIKey: WRSBUPSNCRSOAU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 190.55 nM (pChEMBL 6.71999979019165)
Descriptors: MW 286.29, ALogP 0.64, HBA 6, HBD 1, PSA 81.91, QED 0.75
Compound (SMILES): CC(C)NCC(O)COc1cccc2[nH]ccc12
InChIKey: JZQKKSLKJUAGIC-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 = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 248.33, ALogP 1.91, HBA 3, HBD 3, PSA 57.28, QED 0.73
Compound (SMILES): CCn1c(=O)c2nc(-c3ccccc3)[nH]c2n(CC)c1=O
InChIKey: LVSWNSHUTPWCNF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor in rat brain membrane, using [3H]N6-cyclohexyladenosine as the radioligand
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 284.32, ALogP 1.59, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(Cl)cc3N)[nH]c2n(CCC)c1=O
InChIKey: SENJBFBVCXOUFE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Antagonism of binding of 1 nM [3H]cyclohexyladenosine to adenosine A1 receptors on rat cortical membranes
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 361.83, ALogP 2.61, HBA 6, HBD 2, PSA 98.7, QED 0.68
Compound (SMILES): Cn1c(=O)c2nc(-c3cccc(O)c3)[nH]c2n(C)c1=O
InChIKey: UZPPSCQEEUUJSB-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Antagonism of cyclic [3H]AMP accumulation in guinea pig cerebral cortical slices (elicited by 15 uM 2-chloroadenosine at adenosine A2 receptor)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 272.26, ALogP 0.33, HBA 6, HBD 2, PSA 92.91, QED 0.67
Compound (SMILES): COc1cccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)c1
InChIKey: UVXROFHNHSQBQI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against bovine brain adenosine A1 receptor by using N6-[3H]- cyclohexyladenosine
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 286.29, ALogP 0.64, HBA 6, HBD 1, PSA 81.91, QED 0.75
Compound (SMILES): CCCN1CCN(Cc2ccccc2)CC12COc1cccc(OC)c1C2
InChIKey: WXEAKHMDZXZNIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor by displacement of [3H]ketanserin
Measurement: IC50 = 24547.09 nM (pChEMBL 4.610000133514404)
Descriptors: MW 366.51, ALogP 3.6, HBA 4, HBD 0, PSA 24.94, QED 0.81
Compound (SMILES): COc1ccc(-c2nc3c(=O)n(C)c(=O)n(C)c3[nH]2)cc1
InChIKey: VPHSVCWZXWNVFF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Evaluated for binding affinity against Adenosine A1 receptor
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 286.29, ALogP 0.64, HBA 6, HBD 1, PSA 81.91, QED 0.75
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2n(C)c1=O
InChIKey: GZKNQJOZTRVLIX-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity at human Adenosine A2B receptor expressed in HEK293 cells, using [125I]ABOPX as radioligand
Measurement: Ki = 6940 nM (pChEMBL 5.159999847412109)
Descriptors: MW 301.26, ALogP 0.54, HBA 7, HBD 1, PSA 115.82, QED 0.55
Compound (SMILES): O=S(=O)([O-])NC1CCCCC1.[Na+]
InChIKey: UDIPTWFVPPPURJ-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 201.22