lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(CCCn1c(=O)oc2ccccc21)Cc1cccc(Cl)c1
InChIKey: JKONBSUYLDZBNB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Displacement of [3H](+)-pentazocine from sigma1 receptor in rat liver membrane by liquid scintillation counting
Measurement: Ki = 3233 nM (pChEMBL 5.489999771118164)
Descriptors: MW 330.81, ALogP 3.77, HBA 4, HBD 0, PSA 38.38, QED 0.69
Compound (SMILES): COc1cccc(-c2c(N)c(C(=O)c3ccc(F)cc3F)cc[n+]2[O-])c1OC
InChIKey: APCQRBWGBTVHEI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human p38alpha by FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 386.35, ALogP 3.1, HBA 5, HBD 1, PSA 88.49, QED 0.41
Compound (SMILES): CN(C)CCN(C)C(=O)c1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1
InChIKey: BWHLRXMIYFBCCH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 389.46, ALogP 2.48, HBA 5, HBD 1, PSA 73.71, QED 0.57
Compound (SMILES): O=C(c1ccc(-c2cc3[nH]c(=O)c4ccccc4n3n2)cc1)N1CCN2CCC[C@H]2C1
InChIKey: UMAFOCZZSDRYKR-SFHVURJKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 by scintillation proximity assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 413.48, ALogP 2.76, HBA 5, HBD 1, PSA 73.71, QED 0.55
Compound (SMILES): CC(C)c1cccc(N2CCN(CCN3Cc4ccccc4C3)C2=O)c1
InChIKey: CABPVRYEFMWZCX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human dopamine D3 receptor expressed in CHO cells by [35S]GTP-gamma-S-based scintillation spectrometry
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 349.48, ALogP 4.07, HBA 2, HBD 0, PSA 26.79, QED 0.81
Compound (SMILES): CN(Cc1ccccc1)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: FAHCYHHUZOVIAW-UXHICEINSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 343.47, ALogP 5.06, HBA 2, HBD 1, PSA 42.82, QED 0.7
Compound (SMILES): CCN(CC)C[C@H]1CCC[C@@H]1c1c[nH]c2ccc(C#N)cc12
InChIKey: AVCUNTXPYNDWEE-CVEARBPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 295.43, ALogP 4.27, HBA 2, HBD 1, PSA 42.82, QED 0.9
Compound (SMILES): c1ccc(-c2cn[nH]c2-c2ccc(OCc3ccc4ccccc4n3)cc2)nc1
InChIKey: DFNFLUGTVIQPPV-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYJ6
Assay: Inhibition of rat recombinant PDE10A transfected in Sf9 cells
Measurement: IC50 = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.44, ALogP 5.27, HBA 4, HBD 1, PSA 63.69, QED 0.45
Compound (SMILES): CCN(CCCN1CCC2(CC1)OCc1ccc(F)cc12)C(=O)C(c1ccc(F)c(F)c1)N1CCNCC1=O
InChIKey: JGOSZIHAFPICES-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of[125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 544.62, ALogP 3.34, HBA 5, HBD 1, PSA 65.12, QED 0.55
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(=O)O)CSSC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)CN[C@@H](Cc2ccc(O)cc2)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC1=O
InChIKey: WNKKIZAQIDNXQY-ADWZWCNWSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [35S] 4-(1-(3,4-difluorophenyl)-2-(ethyl(3-(6-fluoro-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-yl)propyl)amino)-2-oxoethyl)-3-oxopiperazine-1-sulfonic acid from human MCH1R
Measurement: Ki = 0.034 nM (pChEMBL 10.470000267028809)
Descriptors: MW 2420.95
Compound (SMILES): Nc1cnc2ccn(S(=O)(=O)c3c(Cl)nc4sccn34)c2c1
InChIKey: FASSZBVWSHEOJB-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 353.82, ALogP 2.22, HBA 8, HBD 1, PSA 95.28, QED 0.6
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(n2cc(-c3cnc4ccn(S(=O)(=O)c5c(Cl)nc6sccn56)c4c3)cn2)CC1
InChIKey: SREQSZJIFSJCQJ-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged c-Met by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 588.12, ALogP 5.07, HBA 11, HBD 0, PSA 116.62, QED 0.29
Compound (SMILES): O=C(Cn1cccc(NCc2ccccc2)c1=O)NCc1ccc(Cl)c(Cl)c1
InChIKey: QTNAVNLVKAOHQT-UHFFFAOYSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 416.31, ALogP 4.08, HBA 4, HBD 2, PSA 63.13, QED 0.61
Compound (SMILES): CNCC(O)c1ccc(O)c(O)c1
InChIKey: UCTWMZQNUQWSLP-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 183.21, ALogP 0.35, HBA 4, HBD 4, PSA 72.72, QED 0.51
Compound (SMILES): NCCCOc1ccc(CNC(c2ccccc2)c2ccccc2)cc1
InChIKey: GLGCMTZASFNBQS-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat neuronal Cav2.2 channel
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.47, ALogP 4.29, HBA 3, HBD 2, PSA 47.28, QED 0.57
Compound (SMILES): NC(N)=NCCCOc1ccc(CNC(c2ccccc2)c2ccccc2)cc1
InChIKey: FGROSITZHHDFOR-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02294
Assay: Inhibition of rat neuronal Cav2.2 channel
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 388.52, ALogP 3.61, HBA 3, HBD 3, PSA 85.66, QED 0.28
Compound (SMILES): CCc1c(Sc2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: QBMFWFGDNCWVHD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 328.44, ALogP 3.22, HBA 4, HBD 1, PSA 54.86, QED 0.68
Compound (SMILES): CC1=CC2=NCC(C(=O)c3ccc(-c4ccc(Br)cc4)cc3)CN2C=C1.[O-][Cl+3]([O-])([O-])O
InChIKey: GIGYMMXJSARELS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse iNOS expressed in insect Sf9 cells by competitive binding assay
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 407.31, ALogP 5.1, HBA 3, HBD 0, PSA 32.67, QED 0.66
Compound (SMILES): CCC(c1ccc(-c2ccc(O)cc2)cc1F)n1ccnc1
InChIKey: CWQQYYPTLDTTMH-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in Escherichia coli coexpressing NADPH-P450 reductase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 296.35, ALogP 4.39, HBA 3, HBD 1, PSA 38.05, QED 0.77
Compound (SMILES): COc1ccc(NC(=O)Cn2nc(C)cc(Cc3cccc(OC)c3)c2=O)cc1
InChIKey: HERIZPADSDINJL-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 393.44, ALogP 2.8, HBA 6, HBD 1, PSA 82.45, QED 0.67
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CC=CC2)c1
InChIKey: MEZMBROMYHPJEC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 370.52, ALogP 4.39, HBA 4, HBD 1, PSA 54.86, QED 0.63
Compound (SMILES): CCc1c(Oc2ccccc2)n(CC2CC=CC2)c(=O)[nH]c1=O
InChIKey: WXVUWJSLIKNMLC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 312.37, ALogP 2.86, HBA 4, HBD 1, PSA 64.09, QED 0.86
Compound (SMILES): COc1cccc(Cc2cc(C)nn(CC(=O)Nc3ccc4c(c3)OCO4)c2=O)c1
InChIKey: QMOREXFVRNUFEF-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at FPR1 in human neutrophiles assessed as induction of intracellular calcium flux by FLIPR3 calcium assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 407.43, ALogP 2.52, HBA 7, HBD 1, PSA 91.68, QED 0.68
Compound (SMILES): Cc1ccccc1CNC(=O)Oc1ccc(C2=NCCS2)cc1
InChIKey: BAYFQZNOJGNMRE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 326.42, ALogP 3.78, HBA 4, HBD 1, PSA 50.69, QED 0.93
Compound (SMILES): O=C(NCCc1ccccc1)Oc1ccc(C2=NCCS2)cc1
InChIKey: OQTBUQQEXIHDRR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 326.42, ALogP 3.51, HBA 4, HBD 1, PSA 50.69, QED 0.91
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@H](O)[C@H](O)C3
InChIKey: SYVNUVQPCZJCOA-IYBDPMFKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 411.42, ALogP 2.52, HBA 6, HBD 3, PSA 96.49, QED 0.34
Compound (SMILES): CC(=O)/C1=C/Cn2c3ccccc3c3c4c(c5c6ccccc6n(c5c32)C1)C(=O)NC4=O
InChIKey: NYZNNKMKRXQWHA-GXDHUFHOSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 419.44, ALogP 4.32, HBA 5, HBD 1, PSA 73.1, QED 0.41
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2CCCC2)c1
InChIKey: KGARMPGARVQPAM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 370.49, ALogP 4.65, HBA 4, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CCC2CCCC2)c(=O)[nH]c1=O
InChIKey: LWIHHOPOBKUYNO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 368.48, ALogP 3.53, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): O=C(NC1CCCC1)Oc1ccc(-c2csnn2)cc1
InChIKey: IKGIWGQUUTWUDX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat cerebral membrane by liquid scintillation counting
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 289.36, ALogP 3.24, HBA 5, HBD 1, PSA 64.11, QED 0.94
Compound (SMILES): O=C(NCc1ccccc1)Oc1ccc(-c2csnn2)cc1
InChIKey: ZVFCLQQJIURQSB-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 311.37, ALogP 3.49, HBA 5, HBD 1, PSA 64.11, QED 0.8
Compound (SMILES): CN(C)C1CCN(C(=O)[C@]2(O)Cn3c4ccccc4c4c5c(c6c7ccccc7n(c6c43)C[C@H]2O)C(=O)NC5=O)C1
InChIKey: LHYZJPGCHNNXRH-YFPVIJNISA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 551.6, ALogP 2.05, HBA 8, HBD 3, PSA 120.04, QED 0.29
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C/C=C\C3
InChIKey: YYFUIDNQTIPGRU-WAYWQWQTSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 363.42, ALogP 4.72, HBA 3, HBD 1, PSA 38.96, QED 0.4
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](CCSC)C(N)=O)C(C)C
InChIKey: FMBGOORJEKQQLG-JUZZZACGSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2
Measurement: EC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 856.13, ALogP 1.19, HBA 11, HBD 10, PSA 276.65, QED 0.05
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CCC2=CCCC2)c(=O)[nH]c1=O
InChIKey: QNFAHNYDCZHOBF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 366.46, ALogP 3.45, HBA 4, HBD 1, PSA 71.93, QED 0.63
Compound (SMILES): O=C(NO)c1ccc(CCCS(=O)(=O)c2ccccc2)cc1
InChIKey: AODHHUCBDOFHHG-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of Homo sapiens (human) HDAC8
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 319.38, ALogP 2.21, HBA 4, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): O=C(CN1CC[C@@H](NC(=O)c2ccc(Cl)s2)C1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: IYGIXVNAMZPBDK-CQSZACIVSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 15 min reaction time after substrate addition.
Measurement: IC50 = 1.83 nM (pChEMBL 8.739999771118164)
Descriptors: MW 474.95, ALogP 3.13, HBA 6, HBD 2, PSA 83.44, QED 0.57
Compound (SMILES): CCCCCCNC(=O)Oc1ccc(C(=O)OC)cc1
InChIKey: MDKDQNGCULOJOS-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MGL by liquid scintillation counting
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 279.34, ALogP 3.14, HBA 4, HBD 1, PSA 64.63, QED 0.61
Compound (SMILES): Cn1c(N2CCCN(CCCN3c4ccccc4Sc4ccc(OCC(=O)O)cc43)CC2)cc(=O)n(C)c1=O
InChIKey: FDBNTQCFINBNNL-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human recombinant histamine H1 receptor expressed in CHOK1 cells by scintillation counting
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 551.67, ALogP 2.75, HBA 10, HBD 1, PSA 100.25, QED 0.45
Compound (SMILES): CC1CCCC(C)N1CC(O)CO/N=C(\Cl)c1nc2ccccc2o1
InChIKey: WKKHOWMSVUDXPK-FXBPSFAMSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 32400 nM (pChEMBL 4.489999771118164)
Descriptors: MW 365.86, ALogP 3.37, HBA 6, HBD 1, PSA 71.09, QED 0.63
Compound (SMILES): O=C1NCc2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CC/C=C\CC3
InChIKey: OLEJJFVQPXRZGL-UPHRSURJSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 expressed in insect Sf21 cells assessed as inhibition of biotinylated substrate phosphorylation
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 391.47, ALogP 5.5, HBA 3, HBD 1, PSA 38.96, QED 0.35
Compound (SMILES): Cc1cc(C)cc(Sc2c(C(C)C)c(=O)[nH]c(=O)n2CCC2C=CCC2)c1
InChIKey: BLQOOCOCVLOCPB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 384.55, ALogP 4.78, HBA 4, HBD 1, PSA 54.86, QED 0.58
Compound (SMILES): CCc1c(Oc2cc(C)cc(C)c2)n(CCC2C=CCC2)c(=O)[nH]c1=O
InChIKey: ZZCRQXHKYYPPLB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 354.45, ALogP 3.86, HBA 4, HBD 1, PSA 64.09, QED 0.8
Compound (SMILES): COc1ccc(-n2c(C)nnc2-c2cnc(Oc3ccc(F)cc3C)cn2)cn1
InChIKey: BDHILEZTYXNNPL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human cloned oxytocin receptor by cell based beta-lactamase assay
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 392.39, ALogP 3.68, HBA 8, HBD 0, PSA 87.84, QED 0.51
Compound (SMILES): CC(C)N(CC(O)CO/N=C(\Cl)c1nc2ccccc2o1)C(C)C
InChIKey: IXVHKNHQTOLKED-SILNSSARSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Transcriptional activation of HSF1 in heat shock stress-induced human HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs by immunocytochemical staining
Measurement: EC50 = 25500 nM (pChEMBL 4.590000152587891)
Descriptors: MW 353.85, ALogP 3.22, HBA 6, HBD 1, PSA 71.09, QED 0.58
Compound (SMILES): CCCCOC(=O)C(=O)Nc1cccc(-c2nnn[nH]2)c1
InChIKey: XQTARQNQIVVBRX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 289.3, ALogP 1.15, HBA 6, HBD 2, PSA 109.86, QED 0.49
Compound (SMILES): Cn1c(NCCCN2CCC(Oc3ccc(Cl)cc3C(=O)O)CC2)cc(=O)n(C)c1=O
InChIKey: XPYYQHFSTUXSTG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Inhibition of histamine H1 receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 450.92, ALogP 1.78, HBA 8, HBD 2, PSA 105.8, QED 0.59
Compound (SMILES): O=C(CN1C[C@H](NC(=O)c2ccc(Cl)s2)C[C@H]1C(=O)NCC1CC1)Nc1ccc(-n2ccccc2=O)cc1F
InChIKey: LRFNMAKOTZSBFP-UTKZUKDTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to factor 10a
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 572.06, ALogP 3.03, HBA 7, HBD 3, PSA 112.54, QED 0.37
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(n2cccn2)CC1
InChIKey: PGDZKICIZRFRTP-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 310.4, ALogP 2.79, HBA 3, HBD 1, PSA 50.16, QED 0.95
Compound (SMILES): CCc1c(C(=O)c2cc(C)cc(C)c2)n(CC2CC2)c(=O)[nH]c1=O
InChIKey: MEMRFIARZURKCK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 326.4, ALogP 2.36, HBA 4, HBD 1, PSA 71.93, QED 0.86
Compound (SMILES): Nc1nc(O)c(Cc2nn3c(COc4ccc(Cl)cc4)nnc3s2)s1
InChIKey: IZMRGDJABMFQQG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.87, ALogP 2.75, HBA 10, HBD 2, PSA 111.45, QED 0.53
Compound (SMILES): Cc1nnc2sc(S)nn12
InChIKey: NBEJIOMDWFNHOW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/Cyclin A
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 172.24, ALogP 0.78, HBA 6, HBD 1, PSA 43.08, QED 0.6
Compound (SMILES): CN(C)c1ccc([C@H]2OC[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccccc3)[C@@H]3CCC4=CC(=O)CCC4=C32)cc1
InChIKey: ZUOVTFWGFULART-ONEWSNCBSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at glucocorticoid receptor in human A549 cells assessed as inhibition of corticoid-induced transcription after 16 hrs by glucocorticoid response element-driven luciferase reporter gene assay
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 507.67, ALogP 6.02, HBA 4, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): O=C(NC1CC1c1ccccc1)N1CCC(c2nc(-c3ccncc3)no2)CC1
InChIKey: BLVRDPUKIXDEBG-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 389.46, ALogP 3.58, HBA 5, HBD 1, PSA 84.15, QED 0.74
Compound (SMILES): COC(=O)CCC(=O)OC
InChIKey: MUXOBHXGJLMRAB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 146.14, ALogP 0.11, HBA 4, HBD 0, PSA 52.6, QED 0.53
Compound (SMILES): CCN(CCCN1CCC2(CC1)OCc1ccccc12)C(=O)C(c1ccc(F)c(F)c1)N1CCCC1=O
InChIKey: YFPQFEDZZVHPSB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of[125I]MCH from human MCH1R expressed in CHO cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 511.61, ALogP 4.39, HBA 4, HBD 0, PSA 53.09, QED 0.53
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C(c2ccccc2)c2ccccc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JZJJYUZXSSJSRW-IGDALVITSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Antagonist activity at oxytocin receptor in Wistar rat uterus assessed as inhibition of oxytocin-induced uterotonic activity treated 1 min prior to oxytocin challenge in absence of Mg2+
Measurement: Kd = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 1100.34
Compound (SMILES): Cc1cc(C)cc(Oc2c(C(C)C)c(=O)[nH]c(=O)n2CC2CCCCC2)c1
InChIKey: GHPMIBNDBNJHAL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV1 reverse transcriptase assessed as 32P-labeled GMP incorporation into nascent DNA strand
Measurement: IC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 370.49, ALogP 4.65, HBA 4, HBD 1, PSA 64.09, QED 0.83
Compound (SMILES): O=C(O)CCCN1CCC2c3ccccc3N(Cc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)C2C1
InChIKey: UPIUQXNSJMLQJB-GXDHUFHOSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 538.09, ALogP 7.1, HBA 4, HBD 1, PSA 56.67, QED 0.26
Compound (SMILES): O=C(Nc1cccc(OCCCN2CCOCC2)c1)Nc1c(Cl)cccc1Cl
InChIKey: ULZVKAZVRMNGOB-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 424.33, ALogP 4.74, HBA 4, HBD 2, PSA 62.83, QED 0.63
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)c1cccc(F)c1)Cc1ccccc1F
InChIKey: ONEPGPXDRVOIQT-MSOLQXFVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 437.51, ALogP 2.19, HBA 4, HBD 2, PSA 92.5, QED 0.66
Compound (SMILES): COc1ccc(CC(=O)c2c(O)cc(O)cc2O)cc1
InChIKey: KYODHQXYXKDRTF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase activity after 30 mins by spectrophotometry
Measurement: IC50 = 71050 nM (pChEMBL 4.150000095367432)
Descriptors: MW 274.27, ALogP 2.24, HBA 5, HBD 3, PSA 86.99, QED 0.74
Compound (SMILES): O=C(CC1CCN(Cc2ccc(-c3ccc(Cl)cc3)o2)CC1)NCC(O)C(F)(F)F
InChIKey: HMBWNNQNRWCNOB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 444.88, ALogP 4.24, HBA 4, HBD 2, PSA 65.71, QED 0.67
Compound (SMILES): O=C(O)CCc1ccc2c(c1)c1ccccc1n2Cc1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: CWMGLOOAUHZUQW-RIYZIHGNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 517.03, ALogP 8.23, HBA 3, HBD 1, PSA 55.12, QED 0.23
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)Nc1cccc(OCCCN2CCOCC2)c1
InChIKey: SGINHXALLJRHQS-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase by fluorescent endpoint assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 388.9, ALogP 3.62, HBA 4, HBD 1, PSA 50.8, QED 0.7
Compound (SMILES): C=CCc1ccc(O)c(-c2ccc(OC)c(/C=C\C)c2)c1
InChIKey: IDZDKMNEPBYXQX-ALCCZGGFSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of COX1 in ram seminal vesicle by enzyme immunoassay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 280.37, ALogP 4.83, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): O=C(NCC1(O)CCCCC1)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: DXDXQXHFSCYCGC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 463.54, ALogP 4.52, HBA 4, HBD 2, PSA 57.5, QED 0.66
Compound (SMILES): N[C@@H](CC(=O)N1CCC[C@H]1CNS(=O)(=O)C1CC1)Cc1cc(F)c(F)cc1F
InChIKey: LSTBCAMTBZQTCR-OLZOCXBDSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4 by continuous fluorimetric assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.47, ALogP 1.44, HBA 4, HBD 2, PSA 92.5, QED 0.62
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)C1CCCCC1
InChIKey: TWYLSOUGCHUFAB-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 347.85, ALogP 2.59, HBA 3, HBD 2, PSA 81.99, QED 0.78
Compound (SMILES): CCOC(=O)N1CCN(C(=O)c2cc(-c3ccccc3Cl)nn2-c2ccc(C)cc2C)CC1
InChIKey: VFWKLRQPRKIPLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 466.97, ALogP 4.72, HBA 5, HBD 0, PSA 67.67, QED 0.56
Compound (SMILES): O=c1[nH]nc(-c2ccccc2)o1
InChIKey: RFJQGIYJJLWZJP-UHFFFAOYSA-N
Target: Trans-cinnamate 4-monooxygenase (SINGLE PROTEIN), Populus kitakamiensis
UniProt: Q43054
Assay: Inhibition of Populus sieboldii x Populus grandidentata trans-cinnamate 4-hydroxylase expressed in Saccharomyces cerevisiae BJ2168 assessed as inhibition of hydroxylation of cinnamic acid after 60 min
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 162.15, ALogP 1.03, HBA 3, HBD 1, PSA 58.89, QED 0.68
Compound (SMILES): O=C(NCc1c(O)cc(Cl)cc1Cl)C1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)CC1
InChIKey: PRURCEGUXKSSRQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO cells by patch clamp assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 526.39, ALogP 6.04, HBA 4, HBD 2, PSA 57.5, QED 0.41
Compound (SMILES): CC[C@H](C)[C@@]1(N)C[C@@H]2SC[C@@H](C#N)N2C1=O.Cl
InChIKey: LJNAPUOGBUEEKN-BPJDKYJYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 239.34, ALogP 0.93, HBA 4, HBD 1, PSA 70.12, QED 0.78
Compound (SMILES): Cl.N#C[C@@H]1CS[C@H]2C[C@](N)(CCc3ccccc3)C(=O)N12
InChIKey: LOFZCAZPXULFIJ-ZCGPAKHCSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 287.39, ALogP 1.51, HBA 4, HBD 1, PSA 70.12, QED 0.91
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(CO)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: BAURYGOYSLZFPX-OOCKOLEWSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 = 867 nM (pChEMBL 6.059999942779541)
Descriptors: MW 264.32, ALogP 1.73, HBA 4, HBD 1, PSA 59.06, QED 0.34
Compound (SMILES): O=C(O)CCN1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4sc(Cl)c(Cl)c4n3)c2)C1
InChIKey: WHTIHDLYIFPAET-CMDGGOBGSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 562.52, ALogP 7.61, HBA 5, HBD 1, PSA 58.36, QED 0.22
Compound (SMILES): CCOc1cccc2c3c(n(Cc4cccc(/C=C/c5ccc6ccc(Cl)cc6n5)c4)c12)CCN(CCC(=O)O)C3
InChIKey: JMJBOHGPZTXAJZ-UKTHLTGXSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 566.1, ALogP 7.29, HBA 5, HBD 1, PSA 67.59, QED 0.2
Compound (SMILES): O=C(NC(=O)c1ccc([N+](=O)[O-])cc1)N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: TXVZHPDFTXBTMX-BZNQNGANSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 371.3, ALogP -2.17, HBA 9, HBD 6, PSA 191.49, QED 0.25
Compound (SMILES): N#C[C@@H]1CS[C@H]2C[C@H](N)C(=O)N12
InChIKey: TWOWDZYZUGVKFR-SRQIZXRXSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human recombinant DPP4 by fluorescence assay
Measurement: IC50 > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 183.24, ALogP -0.49, HBA 4, HBD 1, PSA 70.12, QED 0.55
Compound (SMILES): Cc1cc(-c2ccccc2)n(Cc2ccccc2)c(=O)c1S(=O)(=O)c1ccccc1
InChIKey: HGFBODQXMGNAAQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]rimonabant from human CB1 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 2716 nM (pChEMBL 5.570000171661377)
Descriptors: MW 415.51, ALogP 4.7, HBA 4, HBD 0, PSA 56.14, QED 0.47
Compound (SMILES): CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIKey: PYJNQFQHQWBWGT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 360.39, ALogP 1.2, HBA 6, HBD 2, PSA 87.46, QED 0.86
Compound (SMILES): COc1ccc(-c2noc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)n2)cc1
InChIKey: KLVIKDVILAQZEN-UJPOAAIJSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase b
Measurement: Ki = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 338.32, ALogP -0.74, HBA 9, HBD 4, PSA 138.3, QED 0.57
Compound (SMILES): Cc1cc2nc(C)c(CN3CCN(c4ccc(Cl)c(Cl)c4)CC3)n2c(C)n1
InChIKey: OPCWNMLUZVXULW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 404.35, ALogP 4.28, HBA 5, HBD 0, PSA 36.67, QED 0.65
Compound (SMILES): Cn1c(N2CCCC2)nc2c(CN3CCN(c4ccccc4)CC3)c[nH]c2c1=O
InChIKey: KTYLNGVSKMMZGB-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Displacement of [3H]SCH23390 from bovine dopamine D1 receptor
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 392.51, ALogP 2.18, HBA 6, HBD 1, PSA 60.4, QED 0.74
Compound (SMILES): CCCCn1nc(-c2ccc(C)s2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: VTKCLLJBBDNXNR-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 331.4, ALogP 1.67, HBA 8, HBD 0, PSA 82.67, QED 0.73
Compound (SMILES): CCn1nc(-c2ccc(C)o2)[n+]([O-])c2c(=O)n(C)c(=O)nc1-2
InChIKey: LUFJFAZMQWSPFA-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 20600 nM (pChEMBL 4.690000057220459)
Descriptors: MW 303.28, ALogP -0.34, HBA 8, HBD 0, PSA 109.86, QED 0.47
Compound (SMILES): CN(C)CCCn1nc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2cccnc21
InChIKey: ADSAVRZRSHDKDT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Escherichia coli BL21 assessed as phosphate incorporation in CREB
Measurement: IC50 = 5690 nM (pChEMBL 5.25)
Descriptors: MW 428.5, ALogP 2.44, HBA 7, HBD 1, PSA 85.05, QED 0.48
Compound (SMILES): CCCC(=O)NCCc1c2n(c3ccc(OC)cc13)CCN(C)C2
InChIKey: FVPYDHLENFAFQH-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Displacement of 2-[125I]iodomelatonin from human MT1 receptor expressed in CHO cells by gamma counting
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 329.44, ALogP 2.55, HBA 4, HBD 1, PSA 46.5, QED 0.89
Compound (SMILES): CC(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4ccc5ccccc5c4)cc23)cc1
InChIKey: UQHCOQGKZXZCFP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 by fluorescence polarization assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 392.46, ALogP 6.24, HBA 2, HBD 2, PSA 65.98, QED 0.38
Compound (SMILES): CCn1nc(-c2ccc[nH]2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: AWVABKDLGNOOSR-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 272.27, ALogP -0.15, HBA 7, HBD 1, PSA 98.46, QED 0.7
Compound (SMILES): CC1(C)c2nc(C(=O)NCc3ccc(F)cc3)c(O)c(=O)n2CCN1CC(=O)N1CCCC1
InChIKey: PVCMUOGKTIHRPU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 457.51, ALogP 1.19, HBA 7, HBD 2, PSA 107.77, QED 0.7
Compound (SMILES): CC(C)(C(=O)O)c1ccc(-c2c[nH]c3ncc(-c4cccc(C#N)c4)cc23)cc1
InChIKey: LZZNTDQBJFLAPQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of SGK1 by fluorescence polarization assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 381.44, ALogP 5.13, HBA 3, HBD 2, PSA 89.77, QED 0.51
Compound (SMILES): CCCCn1nc(-c2nc3ccccc3[nH]2)nc2c(=O)n(C)c(=O)nc1-2
InChIKey: IOKNAOGAUUFHHA-UHFFFAOYSA-N
Target: Heat shock factor protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00613
Assay: Amplification of HSF1 transcriptional activity in human heat shock-induced HeLa cells assessed as granule formation treated 1 hr before heat shock challenge measured after 2 hrs without recovery time by immunocytochemical staining
Measurement: EC50 = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 351.37, ALogP 1.18, HBA 8, HBD 1, PSA 111.35, QED 0.59
Compound (SMILES): COc1cccc2c1O[C@H](c1ccc(OCCCN3CCCC3)cc1)[C@@H](C)S2(=O)=O
InChIKey: CHCVZZOPCAVWNV-VGSWGCGISA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]Iodoproxyfan from human recombinant histamine H3 receptor by Competitive binding assay
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 431.55, ALogP 3.86, HBA 6, HBD 0, PSA 65.07, QED 0.62
Compound (SMILES): O=C(O)CC1(CN2CCc3c(c4ccccc4n3Cc3cccc(/C=C/c4ccc5ccc(Cl)cc5n4)c3)C2)CC1
InChIKey: BRXAPWZPFXXMER-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 562.11, ALogP 7.67, HBA 4, HBD 1, PSA 58.36, QED 0.21
Compound (SMILES): O=C(O)CC(=O)N1CCc2c(c3ccccc3n2Cc2cccc(/C=C/c3ccc4ccc(Cl)cc4n3)c2)C1
InChIKey: UXMQIWUACYVPGS-XYOKQWHBSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 from CYSLT1 receptor in guinea pig lung membrane
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 536.03, ALogP 6.42, HBA 4, HBD 1, PSA 75.43, QED 0.25
Compound (SMILES): Cn1nccc1CN1CCn2c(nc(C(=O)NCc3ccc(F)cc3)c(O)c2=O)C1(C)C
InChIKey: MCYWXDDZAGMCPX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity treated after enzyme assembly and washing
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.48, ALogP 1.5, HBA 8, HBD 2, PSA 105.28, QED 0.62
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCN2CCCCC2)c2ccccc12
InChIKey: VFODBVGLMLCZMZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-GSK3beta expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 12450 nM (pChEMBL 4.909999847412109)
Descriptors: MW 453.55, ALogP 3.89, HBA 6, HBD 1, PSA 72.16, QED 0.45
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCCN2CCOCC2)c2ccccc12
InChIKey: VFGRWUHPZBGVGC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GST-GSK3beta expressed in Escherichia coli BL21 (DE3)
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
Descriptors: MW 455.52, ALogP 2.74, HBA 7, HBD 1, PSA 81.39, QED 0.45
Compound (SMILES): O=C1NC(=O)C(n2ccc3ncccc32)=C1c1cn(CCn2ccnc2)c2ccccc12
InChIKey: QPIQPTBXCPADIC-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of recombinant PKCE expressed in Bac-to Bac baculovirus system
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 422.45, ALogP 2.91, HBA 7, HBD 1, PSA 86.74, QED 0.44
Compound (SMILES): Clc1ccc(Oc2cc(OC[C@@H]3CCCN3)cnc2Cl)cn1
InChIKey: ROZDWXUZSYSLTR-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha2beta4 nicotinic receptor expressed in human HEK293 cells by liquid scintillation counting
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 340.21, ALogP 3.71, HBA 5, HBD 1, PSA 56.27, QED 0.84
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)[C@](O)(c1ccccc1)c1cccs1.[Br-]
InChIKey: WVSLILWGBHCSMD-RRVPVRNKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 478.63, ALogP 4.61, HBA 5, HBD 1, PSA 55.76, QED 0.28
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(OCc3ccccc3)c1)cn2[C@H]1C[C@H](N2CCCC2)C1
InChIKey: NOSGURMRDGOTBW-HZCBDIJESA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF1R by cell based assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.56, ALogP 5.06, HBA 6, HBD 1, PSA 69.2, QED 0.45
Compound (SMILES): CC(O)[C@@H](N)C(=O)O
InChIKey: AYFVYJQAPQTCCC-ZJRLKYRESA-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 = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 119.12, ALogP -1.22, HBA 3, HBD 3, PSA 83.55, QED 0.43
Compound (SMILES): CCc1ccccc1-c1cccc2[nH]c(C(=O)NC[C@@H](N)C(=O)O)cc12
InChIKey: OQLODOGGOMSJDF-MRXNPFEDSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at recombinant rat GluN1/GluN2A NMDA receptor expressed in xenopus laevis oocytes in presence of glutamate by two-electrode voltage-clamp method
Measurement: EC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 351.41, ALogP 2.54, HBA 3, HBD 4, PSA 108.21, QED 0.55
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)C(O)(c1ccccc1)c1ccccc1
InChIKey: HGMITUYOCPPQLE-IBGZPJMESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Ability to displace [3H]N-methylscopolamine (NMS) from M3 receptor in rat submaxillary gland homogenate
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 337.42, ALogP 2.56, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): O=C(O[C@H]1CN2CCC1CC2)[C@](O)(c1cccs1)C1CCCC1
InChIKey: RBDHPXXRYPWNOU-MAUKXSAKSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 335.47, ALogP 2.76, HBA 5, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1(O)c2ccccc2-c2ccccc21.[Br-]
InChIKey: SVLMOWSUKMWKRN-BCGUBYTQSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 1.12 nM (pChEMBL 8.949999809265137)
Descriptors: MW 440.56, ALogP 4.3, HBA 3, HBD 1, PSA 46.53, QED 0.48
Compound (SMILES): O=C(O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)C1c2ccccc2Oc2ccccc21.[Br-]
InChIKey: PGRIFQFOBQZFTR-BCGUBYTQSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHOK1 cells by microplate scintillation counting
Measurement: IC50 = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 440.56, ALogP 5.32, HBA 3, HBD 0, PSA 35.53, QED 0.4
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(C(F)(F)F)c3)s2)cc1OCC(C)(C)O
InChIKey: IGQIGUXVLYXIBZ-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 > 9999 nM (pChEMBL 5)
Descriptors: MW 480.51, ALogP 5.16, HBA 6, HBD 2, PSA 80.68, QED 0.47
Compound (SMILES): COc1ccc(C(=O)Nc2ncc(Cc3cccc(F)c3)s2)cc1OCCO
InChIKey: LPHSYLVECBOQQS-UHFFFAOYSA-N
Target: Acyl-CoA desaturase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P13516
Assay: Inhibition of SCD1 in mouse microsomes assessed as conversion of [14C]stearate to [14C]oleate after 60 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 402.45, ALogP 3.51, HBA 6, HBD 2, PSA 80.68, QED 0.6
Compound (SMILES): COC[C@@H]1CCCN1N1CCN(c2cccc(Cl)c2)C1=O
InChIKey: AQPYEVVJFZDJNJ-AWEZNQCLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS binding assay
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 309.8, ALogP 2.61, HBA 3, HBD 0, PSA 36.02, QED 0.86