lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cncc(N2C[C@@H]3CCNC[C@@H]32)c1
InChIKey: YKOUMOZMCMIKMG-JQWIXIFHSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 214.27, ALogP 0.75, HBA 4, HBD 1, PSA 51.95, QED 0.75
Compound (SMILES): Cc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Cl
InChIKey: UXNFBEZSLURUHM-MWLCHTKSSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 237.73, ALogP 1.84, HBA 3, HBD 1, PSA 28.16, QED 0.76
Compound (SMILES): CNC(=O)OCCC(C)N(C)C
InChIKey: VEDPMPOSMIIBBR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]epibatidine from rat recombinant alpha4beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 174.24, ALogP 0.68, HBA 3, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): COc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: MLOMMXNPHTWWDZ-PSASIEDQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 298.18, ALogP 1.65, HBA 4, HBD 1, PSA 37.39, QED 0.84
Compound (SMILES): NC(=O)c1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: USBWZALTSNTXBS-GMSGAONNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 311.18, ALogP 0.74, HBA 4, HBD 2, PSA 71.25, QED 0.79
Compound (SMILES): N#Cc1cc(N2C[C@H]3CCNC[C@H]32)cnc1Br
InChIKey: LLPVKQBBRMQRGH-LDYMZIIASA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 293.17, ALogP 1.51, HBA 4, HBD 1, PSA 51.95, QED 0.8
Compound (SMILES): COc1cncc(N2C[C@H]3CCNC[C@H]32)c1
InChIKey: IQCDZVRYLPBQRD-BXKDBHETSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 ACHR in rat brain homogenate
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 219.29, ALogP 0.89, HBA 4, HBD 1, PSA 37.39, QED 0.8
Compound (SMILES): Cc1cc(C2CCN(CCCF)CC2)cc2[nH]c(-c3c(NCCn4cc(Cl)cn4)cc[nH]c3=O)nc12
InChIKey: VWELCPLMPPEKOL-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 512.03, ALogP 4.73, HBA 6, HBD 3, PSA 94.63, QED 0.3
Compound (SMILES): CCOC(=O)c1nn(-c2ccccc2)c(=O)c2c(N)scc12
InChIKey: HLVGVGCIJRBRQW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 315.35, ALogP 2.21, HBA 7, HBD 1, PSA 87.21, QED 0.75
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(Cl)c2)c(=O)c2c(N)scc12
InChIKey: XXOVWLRNSMIVHV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity at human adenosine A1 receptor assessed as inhibition of R-PIA-mediated [35S]GTPgammaS binding to G protein
Measurement: Kd = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 349.8, ALogP 2.86, HBA 7, HBD 1, PSA 87.21, QED 0.73
Compound (SMILES): CCOC(=O)c1nn(-c2cccc(C(F)(F)F)c2)c(=O)c2c(N)scc12
InChIKey: XUATXCIYBLCUER-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Total Fluorescence Counterscreen for Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 1463 ]
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 383.35, ALogP 3.22, HBA 7, HBD 1, PSA 87.21, QED 0.7
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c2c(N)scc12
InChIKey: ZHOXCPCRQLGLIL-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 345.38, ALogP 2.21, HBA 8, HBD 1, PSA 96.44, QED 0.73
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C)C(=O)O)n2)c1C
InChIKey: IITOMHQCBQHKGQ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Activation of human Gal4-fused RXRalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 337.83, ALogP 4.06, HBA 5, HBD 2, PSA 75.11, QED 0.49
Compound (SMILES): Cc1cccc(Nc2cc(Cl)nc(SC(C(=O)O)c3ccccc3)n2)c1C
InChIKey: SABFOCWZUFNJNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Activation of human Gal4-fused PPARalpha LBD transfected in HEK293T after 14 to 16 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 399.9, ALogP 5.41, HBA 5, HBD 2, PSA 75.11, QED 0.33
Compound (SMILES): CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: HTDODMSZAQARTM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 527.52, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): CCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: BIBYSKLIEXCINZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 515.51, ALogP 6.89, HBA 5, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCC(C)C)s1
InChIKey: LWVHBUZLONVGCX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 515.51, ALogP 6.74, HBA 5, HBD 1, PSA 50.16, QED 0.38
Compound (SMILES): Cc1c(C(=O)NN2CCCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCC(C)C)s1
InChIKey: NRXZZIOOVZYSTC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 529.54, ALogP 7.13, HBA 5, HBD 1, PSA 50.16, QED 0.36
Compound (SMILES): CCC(CC)C(c1ccc(Nc2nc3ccccc3s2)cc1)n1cncn1
InChIKey: SNFYYXUGUBUECJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition Assay: Compounds were assessed for inhibition (IC50, n=2) of CYP2C8, CYP2C9 and CYP3A4 in pooled human liver microsomes using selective probe substrates at their previously determined Km values (CYP2C8: paclitaxel, 4 μM; CYP2C9: diclofenac, 5 μM; CYP3A4: midazolam, 0.5 μM). Incubations contained 0.1 mg/mL human liver microsomes, 3 mM MgCl2, probe substrate and various concentrations of inhibitor (12-point IC50 curve) in 100 mM potassium phosphate buffer (pH 7.4). Concentrations of organic solvents were kept to <1% (v/v). All incubations were pre-incubated at 37° C. for 5 minutes prior to addition of 1 mM NADPH (final concentration). Incubations were stopped after 5 (CYP3A4) or 15 minutes (CYP2C8 and CYP2C9) with one volume (v/v) of ice-cold acetonitrile containing 0.1 μM tolbutamide as an internal standard. All samples were vortexed and centrifuged prior to LC-MS/MS analysis.
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 377.52, ALogP 5.66, HBA 6, HBD 1, PSA 55.63, QED 0.45
Compound (SMILES): CCOC(=O)CN(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: DGMZDFYKEDQPRK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 502.62, ALogP 4.21, HBA 7, HBD 2, PSA 101.11, QED 0.24
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: PZUWUDNQJZKYRR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin using S-2238 as substrate preincubated for 15 mins prior substrate addition measured for every 10 secs by spectrophotometry
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 516.6, ALogP 3.73, HBA 7, HBD 2, PSA 118.18, QED 0.2
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)C(=O)O)ccc21
InChIKey: TVTJPMOFUPMWSY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.54, ALogP 3.25, HBA 6, HBD 3, PSA 129.18, QED 0.26
Compound (SMILES): c1ccc2nc(-c3ccc4c(c3)OCO4)ccc2c1
InChIKey: VQHLFUQPZRTKIV-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 = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 249.27, ALogP 3.63, HBA 3, HBD 0, PSA 31.35, QED 0.66
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@@H](C(=O)O)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CSSC[C@H](NC(=O)CN)C(=O)N2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O
InChIKey: BHGZSJBFLBMODY-MVPSLEAZSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]-epibatidine from Lymnaea stagnalis Acetylcholine-binding protein measured after 1 hr by liquid scintillation counter
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 1623.84
Compound (SMILES): N#Cc1ccc(S(=O)(=O)/N=C(\N)N2C[C@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: OQIBXTHHXDTIBJ-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 463.95, ALogP 3.72, HBA 4, HBD 1, PSA 111.91, QED 0.47
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: IKPJWGNTDNCFPS-UHFFFAOYSA-N
Target: Hepatocyte growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14210
Assay: Inhibition of human recombinant HGF-mediated cMet phosphorylation in human PC3 cells
Measurement: IC50 = 313 nM (pChEMBL 6.5)
Descriptors: MW 497.53, ALogP 5.53, HBA 7, HBD 0, PSA 75.47, QED 0.29
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccccc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: PEGWVOKOYYAQEV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 610.69, ALogP 5.63, HBA 9, HBD 0, PSA 87.94, QED 0.18
Compound (SMILES): COc1ccc(OC)c(C(O)c2coc3ccc(O)c(CN4CCOCC4)c23)c1
InChIKey: OYQPVPVZRXYJSS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 399.44, ALogP 3.07, HBA 7, HBD 2, PSA 84.53, QED 0.66
Compound (SMILES): O=C(NC(C(=O)c1ccccc1)N1CCOCC1)c1cccs1
InChIKey: JCFIOQRTKLVPAV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 330.41, ALogP 2.02, HBA 5, HBD 1, PSA 58.64, QED 0.85
Compound (SMILES): CCCC#Cc1ccc(-c2c(CC)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: OTFCHVZCYDGYMS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 515.51, ALogP 6.75, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): CCCC#Cc1ccc(-c2c(CC)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: BILKPDKWPYENSO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 529.54, ALogP 7.14, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): CCc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(C#CCC(C)C)s1
InChIKey: IXEWYTLXTLCWOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 529.54, ALogP 7, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): CCC/C=C/c1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: IHFQVFSRVQQXSC-RMKNXTFCSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 146.2 nM (pChEMBL 6.829999923706055)
Descriptors: MW 503.5, ALogP 7.16, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): C[C@H]([C@@H](c1ccc(Nc2nc3ccccc3s2)cc1)n1ccnc1)N(C)C
InChIKey: WGVPSTQRQHGEEP-QRWLVFNGSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 377.52, ALogP 4.78, HBA 6, HBD 1, PSA 45.98, QED 0.53
Compound (SMILES): CCOC(=O)C(=O)N(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: LXGVFBXRKSCESU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 516.6, ALogP 3.73, HBA 7, HBD 2, PSA 118.18, QED 0.2
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2ccc(N(Cc3ccccc3)C(=O)C(=O)O)cc21
InChIKey: DHHXMGSLWWCWPF-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 488.54, ALogP 3.25, HBA 6, HBD 3, PSA 129.18, QED 0.26
Compound (SMILES): CCOC(=O)CCC(=O)N(Cc1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: KAYAWKRNJYZZLR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 29300 nM (pChEMBL 4.53000020980835)
Descriptors: MW 544.65, ALogP 4.51, HBA 7, HBD 2, PSA 118.18, QED 0.21
Compound (SMILES): N#Cc1ccc(S(=O)(=O)/N=C(\N)N2C[C@@H](c3ccccc3)C(c3ccc(Cl)cc3)=N2)cc1
InChIKey: OQIBXTHHXDTIBJ-NRFANRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 463.95, ALogP 3.72, HBA 4, HBD 1, PSA 111.91, QED 0.47
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccc(I)cc1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: WNIKBWSRQFAMIH-HXUWFJFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to human CB2 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 > 33000 nM (pChEMBL 4.480999946594238)
Descriptors: MW 564.84, ALogP 4.45, HBA 3, HBD 1, PSA 88.12, QED 0.29
Compound (SMILES): N/C(=N\S(=O)(=O)c1ccc(I)cc1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: WNIKBWSRQFAMIH-FQEVSTJZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity to human CB1 receptor by [35S]GTPgammaS binding assay
Measurement: IC50 = 103.5 nM (pChEMBL 6.989999771118164)
Descriptors: MW 564.84, ALogP 4.45, HBA 3, HBD 1, PSA 88.12, QED 0.29
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Cc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: MYPQPZOTEGVVQY-UHFFFAOYSA-N
Target: Hepatocyte growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14210
Assay: Inhibition of human recombinant HGF-mediated cMet phosphorylation in mouse CT26 cells
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 628.68, ALogP 5.77, HBA 9, HBD 0, PSA 87.94, QED 0.17
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccccc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: BJPFHTCZRZBWRU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 498.51, ALogP 5.69, HBA 8, HBD 1, PSA 87.5, QED 0.31
Compound (SMILES): Nc1scc2c(C(=O)O)nn(-c3ccccc3)c(=O)c12
InChIKey: XOQUOBZQPFFOSV-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: PUBCHEM_BIOASSAY: Primary and Confirmatory Screening for Flavivirus Genomic Capping Enzyme Inhibition. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588708, AID588742]
Measurement: IC50  44990 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 287.3, ALogP 1.73, HBA 6, HBD 2, PSA 98.21, QED 0.75
Compound (SMILES): COc1ccc(-n2nc(C(=O)O)c3csc(N)c3c2=O)cc1
InChIKey: URXQISGQPOMOOS-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Confirmation Concentration-Response Assay for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 1460 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 317.33, ALogP 1.74, HBA 7, HBD 2, PSA 107.44, QED 0.76
Compound (SMILES): CN1CCN(CC(=O)N2N=C(c3cccs3)CC2c2ccco2)CC1
InChIKey: FYTITWWUAXVSGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 358.47, ALogP 2.27, HBA 6, HBD 0, PSA 52.29, QED 0.84
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2cccc(C)c2C)n1)C(=O)O
InChIKey: HVJBWTVMRIOTEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of human PPARgamma ligand binding domain expressed in COS7 cells by luciferase reporter gene assay
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 407.97, ALogP 6.01, HBA 5, HBD 2, PSA 75.11, QED 0.22
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)O
InChIKey: DLURBYNSENSGOL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 430.96, ALogP 5.94, HBA 6, HBD 2, PSA 88, QED 0.18
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(Nc2ccc3ncccc3c2)n1)C(=O)OCC
InChIKey: ORXHKXASVGJXOO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 459.02, ALogP 6.42, HBA 7, HBD 1, PSA 77, QED 0.12
Compound (SMILES): CCC/C=C/c1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: FMCJCDCQEHZHJC-WEVVVXLNSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 71.4 nM (pChEMBL 7.150000095367432)
Descriptors: MW 529.54, ALogP 7.41, HBA 5, HBD 1, PSA 50.16, QED 0.35
Compound (SMILES): CCCCCc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: DNCAQTJFFOGJNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 75.9 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.52, ALogP 7.08, HBA 5, HBD 1, PSA 50.16, QED 0.33
Compound (SMILES): CCCCCc1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: UGKWGYCMVMEFGG-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 531.55, ALogP 7.33, HBA 5, HBD 1, PSA 50.16, QED 0.31
Compound (SMILES): CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: MEQSBZUEHSGFIK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 51.4 nM (pChEMBL 7.289999961853027)
Descriptors: MW 487.46, ALogP 6.11, HBA 5, HBD 1, PSA 50.16, QED 0.45
Compound (SMILES): CN1CC(C)(COc2ccc(C(=N)N)cc2)Oc2cc(N(Cc3ccccc3)C(=O)CCC(=O)O)ccc21
InChIKey: UAUACFOAEMSSGJ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 516.6, ALogP 4.03, HBA 6, HBD 3, PSA 129.18, QED 0.27
Compound (SMILES): CCOC(=O)CCC(=O)N(Cc1ccccc1)c1ccc2c(c1)N(C)CC(C)(COc1ccc(C(=N)N)cc1)O2
InChIKey: MTTOKWJETCFANC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 544.65, ALogP 4.51, HBA 7, HBD 2, PSA 118.18, QED 0.21
Compound (SMILES): CCOC(=O)CCC(=O)N(Cc1ccccn1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: RQOLDEOLODYRCM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 545.64, ALogP 3.91, HBA 8, HBD 2, PSA 131.07, QED 0.21
Compound (SMILES): c1ccc2nc(-c3ccncc3)ccc2c1
InChIKey: KTDMTKZWKXFJHS-UHFFFAOYSA-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 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 206.25, ALogP 3.3, HBA 2, HBD 0, PSA 25.78, QED 0.61
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)cc3F)c2cc1OC
InChIKey: DUTNABYDBFVZOA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of phosphorylated KDR by HTRF assay
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 516.5, ALogP 5.83, HBA 8, HBD 1, PSA 87.5, QED 0.29
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)cc3F)ccnc2cc1OCCCN1CCOCC1
InChIKey: ONSZEUCTVQJHOZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14210
Assay: Inhibition of human recombinant HGF-mediated cMet phosphorylation in mouse CT26 cells
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 629.66, ALogP 5.92, HBA 10, HBD 1, PSA 99.97, QED 0.18
Compound (SMILES): COc1cc2nccc(Oc3ccc(-c4ccc(Cc5ccccc5)nn4)cc3F)c2cc1OC
InChIKey: KOSDHWQYVDNUML-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of cMet by HTRF assay
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.5, ALogP 6.23, HBA 6, HBD 0, PSA 66.36, QED 0.28
Compound (SMILES): Nc1nccnc1C(=O)N/N=C/c1ccco1
InChIKey: WXWFKTCRHHDZGX-MKMNVTDBSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 231.22, ALogP 0.42, HBA 6, HBD 2, PSA 106.4, QED 0.59
Compound (SMILES): NC(=O)c1nnc2ccccc2c1N
InChIKey: FCYPWSQPDXUBPV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P52564
Assay: Inhibition of MKK6 (unknown origin) using [gamma-33P]-ATP after 20 mins by radiometric assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 188.19, ALogP 0.31, HBA 4, HBD 2, PSA 94.89, QED 0.67
Compound (SMILES): CCCCCCC(Sc1nc(Cl)cc(NCc2ccc3ncccc3c2)n1)C(=O)O
InChIKey: GFVINPFCXHFGPG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-lipoxygenase expressed in Escherichia coli MV1190 assessed as suppression of A23187-induced product formation
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 444.99, ALogP 5.81, HBA 6, HBD 2, PSA 88, QED 0.17
Compound (SMILES): CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: YKLSZNWGSXYNNL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 513.49, ALogP 6.35, HBA 5, HBD 1, PSA 50.16, QED 0.41
Compound (SMILES): CCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: GNVYTDPQYLDLJV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 36.4 nM (pChEMBL 7.440000057220459)
Descriptors: MW 501.48, ALogP 6.5, HBA 5, HBD 1, PSA 50.16, QED 0.42
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CCCCC3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: PGENRRWCNZXZQN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 515.51, ALogP 6.89, HBA 5, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): CCCCC#Cc1ccc(-c2c(C)c(C(=O)NN3CC4CCCC4C3)nn2-c2ccc(Cl)cc2Cl)s1
InChIKey: OVCBVNXWJQGESU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in HEK293 cells assessed as inhibition of Eu-GTP binding
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 541.55, ALogP 7.13, HBA 5, HBD 1, PSA 50.16, QED 0.27
Compound (SMILES): CCOC(=O)CN(C(=O)c1ccccc1)c1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: DGZFABMGTRRPRQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 516.6, ALogP 3.85, HBA 7, HBD 2, PSA 118.18, QED 0.25
Compound (SMILES): COC(=O)C(Cc1ccccc1)C(=O)Nc1ccc2c(c1)OC(C)(COc1ccc(C(=N)N)cc1)CN2C
InChIKey: ZQSJJTDVDYTSRZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to human platelet GPIIb/IIIa receptor
Measurement: IC50 = 9110 nM (pChEMBL 5.039999961853027)
Descriptors: MW 516.6, ALogP 3.61, HBA 7, HBD 3, PSA 126.97, QED 0.17
Compound (SMILES): COc1cc2c(Oc3ccc(-c4cnc(Nc5ccc(F)cc5)n(C)c4=O)nc3)ccnc2cc1OCCCN1CCOCC1
InChIKey: UVNDVSUMHWZESZ-UHFFFAOYSA-N
Target: Hepatocyte growth factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14210
Assay: Inhibition of human recombinant HGF-mediated cMet phosphorylation in mouse CT26 cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 612.66, ALogP 5.18, HBA 11, HBD 1, PSA 112.86, QED 0.2
Compound (SMILES): O=c1c(C(c2ccc([N+](=O)[O-])cc2)n2ccnc2)coc2ccccc12
InChIKey: GQUCRMYPRQVAIK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human placental microsome CYP19
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 347.33, ALogP 3.54, HBA 6, HBD 0, PSA 91.17, QED 0.42
Compound (SMILES): N=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(C3CCC(N)=NC3)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: JLKDEEFFWQESQM-YNMFNDETSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 553.73, ALogP 1.68, HBA 7, HBD 5, PSA 180.75, QED 0.22
Compound (SMILES): Cc1nccc(-c2cccc(S(=O)(=O)N[C@@H](Cc3cccc(C(=N)N)c3)C(=O)N3CCC(CCN)CC3)c2)n1
InChIKey: DCUSGCCZHGGHAR-SANMLTNESA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: Ki = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 549.7, ALogP 2.21, HBA 7, HBD 4, PSA 168.15, QED 0.22
Compound (SMILES): NCCC(=O)Nc1cccc(S(=O)(=O)N[C@@H](Cc2cccc(CN)c2)C(=O)N2CCC(CCN)CC2)c1
InChIKey: FHYYSYMCUOCQDL-DEOSSOPVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10a
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 530.7, ALogP 0.91, HBA 7, HBD 5, PSA 173.64, QED 0.27
Compound (SMILES): O=C(c1cc(-c2ccc(Cl)cc2Cl)n[nH]1)N(CCO)CCO
InChIKey: FWCLJWFPOGWWGB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 46.8 nM (pChEMBL 7.329999923706055)
Descriptors: MW 344.2, ALogP 1.81, HBA 4, HBD 3, PSA 89.45, QED 0.75
Compound (SMILES): CC(C)CNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: BYIWWNFPZQURQP-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 312.2, ALogP 3.77, HBA 2, HBD 2, PSA 57.78, QED 0.9
Compound (SMILES): CC(C)CCNC(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: HXGRLHIMYKDBTK-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 326.23, ALogP 4.16, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): CCN(CC)C(=O)c1cc(-c2ccc(Cl)cc2Cl)n[nH]1
InChIKey: GHDFQSNRQTWWIV-UHFFFAOYSA-N
Target: Glyceraldehyde-3-phosphate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P04406
Assay: PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (Class of assay: confirmatory) 
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.2, ALogP 3.87, HBA 2, HBD 1, PSA 48.99, QED 0.93
Compound (SMILES): O=C(NCCCO)c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1
InChIKey: ZVDOMRPIIXYELY-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 55.8 nM (pChEMBL 7.25)
Descriptors: MW 332.16, ALogP 2.63, HBA 3, HBD 3, PSA 78.01, QED 0.58
Compound (SMILES): O=C(c1cc(-c2cc(F)c(Cl)cc2Cl)n[nH]1)N(CCO)CCO
InChIKey: LHAWYJFPZZTEGO-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 362.19, ALogP 1.95, HBA 4, HBD 3, PSA 89.45, QED 0.69
Compound (SMILES): O=C(O)CCc1ccc(-c2ccc(Cl)cc2)n1CC(=O)O
InChIKey: HVRPIHVDCLVETM-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 307.73, ALogP 2.91, HBA 3, HBD 2, PSA 79.53, QED 0.86
Compound (SMILES): O=C(NCCO)c1cc(-c2ccc(Cl)c(Cl)c2Cl)n[nH]1
InChIKey: NQORNRXANZIMLI-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNSALP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 334.59, ALogP 2.76, HBA 3, HBD 3, PSA 78.01, QED 0.75
Compound (SMILES): O=C(O)c1ccc(S(=O)(=O)c2ccc(Sc3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1
InChIKey: LACLXLZSEHMSBB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 19905.4 nM (pChEMBL 4.699999809265137)
Descriptors: MW 458.47, ALogP 3.77, HBA 6, HBD 3, PSA 146.04, QED 0.48
Compound (SMILES): O=C(O)c1ccc(Oc2ccc(S(=O)(=O)c3ccc(C(=O)O)c(C(=O)O)c3)cc2)cc1
InChIKey: KZRHRPKYHRQAHF-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 442.4, ALogP 3.41, HBA 6, HBD 3, PSA 155.27, QED 0.5
Compound (SMILES): O=C(O)CN1C(=O)/C(=C2/C(=O)N(CC(=O)O)c3ccccc32)SC1=S
InChIKey: RQSLTVUOPFHVJT-QXMHVHEDSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of PGES-1 in human whole blood assessed as LPS-induced PGE2 formation incubated for 15 mins prior to LPS addition measured after 24 hrs by EIA
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 378.39, ALogP 0.77, HBA 6, HBD 2, PSA 115.22, QED 0.58
Compound (SMILES): Cc1nc(NC(=O)c2ccco2)sc1C(=O)O
InChIKey: PTLGOOWEAHEWJQ-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 252.25, ALogP 2, HBA 5, HBD 2, PSA 92.43, QED 0.87
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccc(NC(=O)CN3CCCCC3)c(Cl)c2)cc1
InChIKey: VIGPRBKXNBKOQK-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 421.95, ALogP 3.87, HBA 4, HBD 2, PSA 78.51, QED 0.74
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(Cl)c3)c2n1
InChIKey: JIVWIVUKEAZKOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 326.75, ALogP 2.77, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Cc1ccccc1Cn1nnc2c(-c3ccco3)nc(N)nc21
InChIKey: ZEXBXLMNEHIVEJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 306.33, ALogP 2.42, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Cc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: WCUNHKUZDFUTSU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 306.33, ALogP 2.42, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIKey: UXIUTMGDEVKDJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 360.3, ALogP 3.13, HBA 7, HBD 1, PSA 95.65, QED 0.6
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cnccn3)c2n1
InChIKey: FRFPRBCBRLNPQZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human recombinant adenosine A2A receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 294.28, ALogP 0.9, HBA 9, HBD 1, PSA 121.43, QED 0.59
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccco3)c2n1
InChIKey: OVDWDWNLTFDKGD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 282.26, ALogP 1.7, HBA 8, HBD 1, PSA 108.79, QED 0.61
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3cccs3)c2n1
InChIKey: URQCXSCOCFANSO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 298.33, ALogP 2.17, HBA 8, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccsc3)c2n1
InChIKey: CPCWPQDPUNDLNA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 298.33, ALogP 2.17, HBA 8, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3N)c2n1
InChIKey: PEIDZPBLLQLXTN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 307.32, ALogP 1.69, HBA 8, HBD 2, PSA 121.67, QED 0.55
Compound (SMILES): Cc1cc(C(=O)O)c(CSCc2cc(C(=O)O)oc2C)o1
InChIKey: RXIUWANGZARSBV-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 310.33, ALogP 3.32, HBA 5, HBD 2, PSA 100.88, QED 0.84
Compound (SMILES): Cc1oc(CSCCSCc2cc(C(=O)O)c(C)o2)cc1C(=O)O
InChIKey: YBAGYLWUKHBFTF-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 370.45, ALogP 4.05, HBA 6, HBD 2, PSA 100.88, QED 0.64
Compound (SMILES): CN(C)c1ccc(-c2noc(C3CCN(S(=O)(=O)c4cccc(C(=O)O)c4)CC3)n2)cc1
InChIKey: HNLUUWPEPLPVHA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 456.52, ALogP 3.07, HBA 7, HBD 1, PSA 116.84, QED 0.6
Compound (SMILES): CCc1nnc(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)s1
InChIKey: UJNCDCNAKQUXAW-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 384.44, ALogP 1.7, HBA 7, HBD 3, PSA 138.35, QED 0.63
Compound (SMILES): O=C(O)c1cccc(NS(=O)(=O)c2cccc3nsnc23)c1
InChIKey: RAXRAURQKQCJIS-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.37, ALogP 2.19, HBA 6, HBD 2, PSA 109.25, QED 0.76
Compound (SMILES): C=CCN1C(=O)C(Cc2ccccc2)S/C1=N/c1ccc(C(=O)O)cc1
InChIKey: ABIJCMVYPICPRH-QZQOTICOSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of purified human recombinant APE1 expressed in Escherichia coli M15 cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 366.44, ALogP 3.75, HBA 4, HBD 1, PSA 69.97, QED 0.79
Compound (SMILES): CCN(c1ccc(C(O)(C(=O)OC)C(F)(F)F)cc1)S(=O)(=O)c1ccc(C)cc1
InChIKey: SVSJUNZYYITEBY-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.43, ALogP 3.13, HBA 5, HBD 1, PSA 83.91, QED 0.71
Compound (SMILES): Nc1nc(-c2ccco2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: BNLXLVWITDZVIM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 310.29, ALogP 2.25, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2nnn3Cc2ccccc2F)o1
InChIKey: ZTAHTOOYAQNJRV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 324.32, ALogP 2.56, HBA 7, HBD 1, PSA 95.65, QED 0.62
Compound (SMILES): Nc1nc(-c2cc[nH]n2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: GOWVUTAYJUJMJP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 1665 nM (pChEMBL 5.78000020980835)
Descriptors: MW 310.3, ALogP 1.38, HBA 7, HBD 2, PSA 111.19, QED 0.59
Compound (SMILES): Nc1nc(-c2nccs2)c2nnn(Cc3ccccc3F)c2n1
InChIKey: IZQQVCLSEFCBFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 327.35, ALogP 2.11, HBA 8, HBD 1, PSA 95.4, QED 0.62
Compound (SMILES): COc1ccccc1Cn1nnc2c(-c3ccco3)nc(N)nc21
InChIKey: BBLIPTCQCVIILX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 319 nM (pChEMBL 6.5)
Descriptors: MW 322.33, ALogP 2.12, HBA 8, HBD 1, PSA 104.88, QED 0.61
Compound (SMILES): COc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: AOXADOPTSUIEGJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 322.33, ALogP 2.12, HBA 8, HBD 1, PSA 104.88, QED 0.61
Compound (SMILES): N#Cc1cccc(Cn2nnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: LMKCBJGIOMTJNM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand from human recombinant adenosine A1 receptor at 21 degC after 90 mins by cell-based microplate scintillation counting
Measurement: Ki = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 317.31, ALogP 1.98, HBA 8, HBD 1, PSA 119.44, QED 0.61