lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1cccc(-n2nnc(-c3ccccn3)n2)c1
InChIKey: OGIBYDWBTRKAOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]3-methoxy-5-(pyridin-2-ylethynyl)pyridine from glutamate 5 receptor of rat cortical membranes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 248.25, ALogP 1.6, HBA 6, HBD 0, PSA 80.28, QED 0.69
Compound (SMILES): C[C@@]1(O)CCCN(S(=O)(=O)c2ccc(OCc3ccc(F)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: LTVIJEFEZVFIST-AZUAARDMSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of ADAMTS-4 using WAAG-3R as substrate preincubated for 15 mins measured after 1 hr
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 472.92, ALogP 2.47, HBA 6, HBD 3, PSA 116.17, QED 0.44
Compound (SMILES): CCCC(CCC)C(=O)NO
InChIKey: ROJGIRXXBBBMPL-UHFFFAOYSA-N
Target: Histone deacetylase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKV0
Assay: Inhibition of human recombinant HDAC9
Measurement: IC50 = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 159.23, ALogP 1.71, HBA 2, HBD 2, PSA 49.33, QED 0.47
Compound (SMILES): NCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: GRAFEEBFOIOLGS-AREMUKBSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human melanocortin 3 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 554.16, ALogP 3.46, HBA 6, HBD 3, PSA 90.7, QED 0.3
Compound (SMILES): NCCCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1
InChIKey: SPKUFMODEUMWTR-HHHXNRCGSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards human melanocortin 5 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 568.19, ALogP 3.85, HBA 6, HBD 3, PSA 90.7, QED 0.27
Compound (SMILES): CC(=O)NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: RVPDXKXWYPPTAL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 254.31, ALogP -0.06, HBA 3, HBD 2, PSA 89.26, QED 0.77
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1ccc(Cl)cc1)C2
InChIKey: BJLRENUWWOPZIL-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 350.83, ALogP 1.88, HBA 3, HBD 2, PSA 89.26, QED 0.89
Compound (SMILES): CCCCCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: PMSTUSHNMMAWCI-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using disaccharide
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 289.42, ALogP 0.54, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): CCCC1NC(CO)C(O)C(O)C1O
InChIKey: WUPMYSMCQJMDRE-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using disaccharide
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 205.25, ALogP -1.8, HBA 5, HBD 5, PSA 92.95, QED 0.37
Compound (SMILES): CC(=O)NC1CCc2cc(S(N)(=O)=O)ccc21
InChIKey: RUUYVLNZHGCPRP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 254.31, ALogP 0.46, HBA 3, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: CNCWFVJLRHKDJX-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using disaccharide
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 247.33, ALogP -0.63, HBA 5, HBD 5, PSA 92.95, QED 0.4
Compound (SMILES): Cn1c(-c2cccs2)nc(C(=O)O)c(O)c1=O
InChIKey: CWHZCSASLVDDDM-UHFFFAOYSA-N
Target: DNA excision repair protein ERCC-1/DNA repair endonuclease XPF (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92889
Assay: Inhibition of ERCC1-XPF (unknown origin) by high-throughput fluorescence based in-vitro endonuclease assay
Measurement: IC50 = 48800 nM (pChEMBL 4.309999942779541)
Descriptors: MW 252.25, ALogP 0.91, HBA 6, HBD 2, PSA 92.42, QED 0.83
Compound (SMILES): CCCN1CC(O)C(O)C(O)C1CO
InChIKey: DUKKBXHYYSHSAI-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using disaccharide
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 205.25, ALogP -1.84, HBA 5, HBD 4, PSA 84.16, QED 0.43
Compound (SMILES): CCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: KRNOSIJCJVCXKU-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using disaccharide
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 247.33, ALogP -0.67, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): CCCCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: VGSQNAQYXKTCLP-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using disaccharide
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 275.39, ALogP 0.11, HBA 5, HBD 4, PSA 84.16, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CCC2
InChIKey: XVQJTFMKKZBBSX-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 197.26, ALogP 0.82, HBA 2, HBD 1, PSA 60.16, QED 0.72
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)NCCCN2CCC(c3cccc(NC(C)=O)c3)CC2)C(=O)N1
InChIKey: FWMHZWMPUWAUPL-NDEPHWFRSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human recombinant dopamine D2 receptor
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 613.66, ALogP 4.04, HBA 7, HBD 3, PSA 129.31, QED 0.27
Compound (SMILES): CCCCCCCCC1NC(CO)C(O)C(O)C1O
InChIKey: IIHXPVAHXKBRBL-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal isomaltase using disaccharide
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 275.39, ALogP 0.15, HBA 5, HBD 5, PSA 92.95, QED 0.41
Compound (SMILES): CN1CCC(C2CNc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: ZOXWMXLYVITJIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1F receptor
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 353.44, ALogP 3.93, HBA 3, HBD 2, PSA 44.37, QED 0.88
Compound (SMILES): NC1Cc2ccc(S(=O)(=O)O)cc2C1
InChIKey: NVRZETXANFNFEF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 213.26, ALogP 0.36, HBA 3, HBD 2, PSA 80.39, QED 0.66
Compound (SMILES): COC(=O)C1=C(c2ccc(Br)cc2)CC2CCC1S2
InChIKey: JIRFQBTTXOAYCT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 339.25, ALogP 4.04, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): COC(=O)C1=C(c2ccc(I)cc2)CC2CCC1S2
InChIKey: FSVIUGSBUWZZTL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT)
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 386.25, ALogP 3.89, HBA 3, HBD 0, PSA 26.3, QED 0.57
Compound (SMILES): CCCCCCCCCN1CC(O)C(O)C(O)C1CO
InChIKey: FTSCEGKYKXESFF-UHFFFAOYSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase using disaccharide
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 289.42, ALogP 0.5, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1c(F)c(F)cc(F)c1F)C2
InChIKey: SPFRHZQUYVRDKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 by CO2 hydration assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 388.34, ALogP 1.79, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): COC(=O)C1=C(c2ccc(F)cc2)CC2CCC1S2
InChIKey: FLHXBXVOIUXMRL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT)
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 278.35, ALogP 3.42, HBA 3, HBD 0, PSA 26.3, QED 0.78
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)cc2)CC2CCC1S2
InChIKey: SMRDMANDQOCEMF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 294.8, ALogP 3.93, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): CN1CCC(N2CCc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: RKMQUAXCYSFRJS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 353.44, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.92
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)CC(NC(=O)c1c(F)c(F)c(F)c(F)c1F)C2
InChIKey: DTWDCDSAKWSSGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 406.33, ALogP 1.93, HBA 3, HBD 2, PSA 89.26, QED 0.46
Compound (SMILES): CN1CCC(c2n[nH]c3ccc(NC(=O)c4ccc(F)cc4)cc23)CC1
InChIKey: IMRMDLZGICUAAD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 352.41, ALogP 3.76, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): COC(=O)C1=C(c2ccccc2)CC2CCC1S2
InChIKey: HLHMTIRJTBORDU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 260.36, ALogP 3.28, HBA 3, HBD 0, PSA 26.3, QED 0.76
Compound (SMILES): CN1CCC(n2ccc3ccc(NC(=O)c4ccc(F)cc4)cc32)CC1
InChIKey: DKDSMUOEMDNPTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 351.42, ALogP 4.3, HBA 3, HBD 1, PSA 37.27, QED 0.76
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c1
InChIKey: OQPLYXBPXWMQLM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.36, ALogP 3.16, HBA 4, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): COc1ccc([C@@H](CC(=O)O)CC2CCN(C(=O)CCc3ccc4c(n3)NCCC4)CC2)cn1
InChIKey: IKALVLPAIVXDBO-OAQYLSRUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 466.58, ALogP 3.66, HBA 6, HBD 2, PSA 104.65, QED 0.58
Compound (SMILES): O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12
InChIKey: ZHTQCPCDXKMMLU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): O=c1c2ccccc2oc2ccccc12
InChIKey: JNELGWHKGNBSMD-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 196.21, ALogP 2.95, HBA 2, HBD 0, PSA 30.21, QED 0.52
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1S2
InChIKey: XDVKKPZOVYWLDP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to human serotonin transporter (hSERT)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 329.25, ALogP 4.59, HBA 3, HBD 0, PSA 26.3, QED 0.74
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1S2
InChIKey: YFRZQRLMBALBGA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Macaca mulatta
UniProt: Q9MYX0
Assay: Displacement of [3H]citalopram from SERT in rhesus monkey caudate-putamen
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 310.42, ALogP 4.43, HBA 3, HBD 0, PSA 26.3, QED 0.77
Compound (SMILES): O=C(O)C[C@@H](C1CCN(C(=O)CCCc2ccc3c(n2)NCCC3)CC1)C1CNc2ccccc2C1
InChIKey: ARMLWLUUIPHVKZ-YNMFNDETSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 490.65, ALogP 4.38, HBA 5, HBD 3, PSA 94.56, QED 0.51
Compound (SMILES): O=C(OCCCF)C1C2CCC(CC1c1ccc(Br)cc1)N2
InChIKey: GBXCFQBRUJWAGV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [18F]PET binding to dopamine transporter of human brain
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.26, ALogP 3.58, HBA 3, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CN1C2CCC1C(C(=O)OCCF)C(c1ccc(Br)cc1)C2
InChIKey: LEEXJBMYTWENTA-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [18F]PET binding to dopamine transporter of human brain
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.26, ALogP 3.53, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): O=[As](O)(O)c1ccccc1
InChIKey: LVKZSFMYNWRPJX-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Stylophora pistillata
UniProt: C0IX24
Assay: Inhibition of Stylophora pistillata carbonic anhydrase 2 by stopped-flow CO2 hydration assay
Measurement: Ki = 0.0672 nM (pChEMBL 10.170000076293945)
Descriptors: MW 202.04
Compound (SMILES): O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ccccc2CNCCc2cccs2)CC1)C1CCCNC1
InChIKey: VWCDOUQYWQELEV-BNGNXUGRSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Binding affinity towards human melanocortin 5 receptor expressed in HEK 293 cells was determined by using [125I]NDP-MSH as radioligand
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 594.22, ALogP 4.11, HBA 6, HBD 3, PSA 76.71, QED 0.29
Compound (SMILES): COc1cccc2c(=O)c3ccccc3oc12
InChIKey: SYEHHMRXODULBY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): COc1cc(/C=C/c2ccccc2)cc(OC)c1
InChIKey: BIYGTLDPTJMNET-CMDGGOBGSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Antagonist activity at rat TRPA1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 240.3, ALogP 3.87, HBA 2, HBD 0, PSA 18.46, QED 0.76
Compound (SMILES): COc1cc(O)cc(/C=C/c2ccccc2)c1
InChIKey: JVIXPWIEOVZVJC-BQYQJAHWSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 226.28, ALogP 3.57, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): CN1C2CCC1C(C(=O)OCCCF)C(c1ccc(Br)cc1)C2
InChIKey: RXVOLFOXVDRZRI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Displacement of [3H]-nisoxetine from norepinephrine transporter of rat cerebral corticex homogenate
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 384.29, ALogP 3.92, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C(OCCF)C1C2CCC(CC1c1ccc(Br)cc1)N2
InChIKey: VLIANQRCIMWNHF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [18F]PET binding to dopamine transporter of human brain
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 356.24, ALogP 3.19, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): COc1ccc2c(=O)c3ccccc3oc2c1
InChIKey: HGWDKWJYTURSFE-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 226.23, ALogP 2.95, HBA 3, HBD 0, PSA 39.44, QED 0.6
Compound (SMILES): O=C(O)C[C@@H](CC1CCN(C(=O)CCc2ccc3c(n2)NCCC3)CC1)c1cnc2c(c1)CCCC2
InChIKey: PQYGSGMXFJNDPV-HSZRJFAPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibitory concentration for human vitronectin binding to immobilized alphaV-beta3 integrin
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 490.65, ALogP 4.53, HBA 5, HBD 2, PSA 95.42, QED 0.56
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(F)(F)F)cc2)CC1
InChIKey: NHVBQFRBOVAUSQ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 2263 nM (pChEMBL 5.639999866485596)
Descriptors: MW 365.36, ALogP 3.16, HBA 4, HBD 1, PSA 61.36, QED 0.89
Compound (SMILES): CC(C)c1cnc(NC(=O)Cc2ccccc2)s1
InChIKey: IGRZXNLKVUEFDM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of GST-tagged CDK4/cyclin D1 (unknown origin) expressed in Baculovirus infected Sf9 cells using RPPTLSPIPHIPR peptide as substrate in presence of [gamma-33P]-ATP by radiometric filter binding assay
Measurement: IC50 = 20400 nM (pChEMBL 4.690000057220459)
Descriptors: MW 260.36, ALogP 3.45, HBA 3, HBD 1, PSA 41.99, QED 0.91
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(C(C)(C)C)cc2)CC1
InChIKey: ABZARQSFHNJRAZ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 220.7 nM (pChEMBL 6.659999847412109)
Descriptors: MW 353.47, ALogP 3.44, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): CN(C)c1ccc(/C=C2\CCc3cc(O)ccc3C2=O)cc1
InChIKey: VDXYEGLOBGVAHQ-RVDMUPIBSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF enolase activity using phenylpyruvate as substrate
Measurement: IC50 = 39700 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.37, ALogP 3.67, HBA 3, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)N2CCN(c3cccnn3)CC2)cc1
InChIKey: VYYGCURJBJPOTR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.44, ALogP 3.13, HBA 4, HBD 1, PSA 61.36, QED 0.91
Compound (SMILES): COc1ccc2c(c1)CC/C(=C\c1ccc(O)cc1)C2=O
InChIKey: XQNOKJZNMHDSFF-GXDHUFHOSA-N
Target: 1,25-dihydroxyvitamin D(3) 24-hydroxylase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q09128
Assay: Inhibitory activity against 25-hydroxyvitamin D3 24-hydroxylase of rat kidney mitochondria
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 280.32, ALogP 3.61, HBA 3, HBD 1, PSA 46.53, QED 0.85
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2onc(C(=O)O)c2CO)c1
InChIKey: DQSRCEFDWMQCCV-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: P35821
Assay: Binding affinity for mouse protein-tyrosine phosphatase 1B (PTP1B) expressed in COS 7 cells
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.39, ALogP 3.12, HBA 8, HBD 3, PSA 139.32, QED 0.46
Compound (SMILES): CC1CN(CCOc2ccccc2Cc2ccccc2)CCO1
InChIKey: KNAMIYDBEIAANZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human recombinant dopamine receptor D4.4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 311.42, ALogP 3.38, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCN(c3ccccc3)CC2)cc1
InChIKey: NVQDXWHJCOYHFG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human recombinant dopamine receptor D4.4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.51, ALogP 4.48, HBA 3, HBD 0, PSA 15.71, QED 0.61
Compound (SMILES): Cc1ccc(Nc2ncnn3cc(C)c(C)c23)cc1O
InChIKey: NSSREJILCYZENK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 268.32, ALogP 3.1, HBA 5, HBD 2, PSA 62.45, QED 0.75
Compound (SMILES): Cc1cc2c3c(c1)c(C1=C(c4cnc5ccccn45)C(=O)NC1=O)cn3CCN(C(=O)N1CCCCC1)C2
InChIKey: LQESNGDPCQOCKO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of human Cyclin-dependent kinase 4
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 508.58, ALogP 3.59, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cc(F)cc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HRJWTAWVFDCTGO-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: RPS6KA3
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 512.55, ALogP 3.42, HBA 6, HBD 1, PSA 91.95, QED 0.42
Compound (SMILES): COC(=O)c1c(O)cccc1OC/C=C/c1cccc(-c2onc(C(=O)O)c2N)c1
InChIKey: YTVRHCPRVOWGNG-GQCTYLIASA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Binding affinity for T-cell Protein tyrosine phosphatase (TCPTP)
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 410.38, ALogP 3.21, HBA 8, HBD 3, PSA 145.11, QED 0.5
Compound (SMILES): O=c1c2c(O)cc(O)cc2oc2c(O)ccc(O)c12
InChIKey: MPXAWSABMVLIBU-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant human CLK2 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 = 1697 nM (pChEMBL 5.769999980926514)
Descriptors: MW 260.2, ALogP 1.77, HBA 6, HBD 4, PSA 111.13, QED 0.36
Compound (SMILES): Cc1cc2c(Nc3ccc(C)c(O)c3)ncnn2c1
InChIKey: BNJHLXRPLVJJDL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 254.29, ALogP 2.8, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): Cc1ccc(Nc2ncnn3c(C)ccc23)cc1O
InChIKey: QFAYCQKPUDKQJB-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin)
Measurement: IC50 = 29400 nM (pChEMBL 4.53000020980835)
Descriptors: MW 254.29, ALogP 2.8, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): COc1cc2c(cc1OC)C(CC(c1ccccc1)c1ccccc1)N(C(C)=O)CC2
InChIKey: MYRDIKPCKNULKX-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of 2-[125I]iodomelatonin binding to human melatonin receptor MT2 expressed in NIH3T3 rat fibroblast cells
Measurement: Ki = 9.772 nM (pChEMBL 8.010000228881836)
Descriptors: MW 415.53, ALogP 5.37, HBA 3, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): Cc1cnnc(N2CCN(C(=O)Nc3ccc(C(C)(C)C)cc3)CC2)c1
InChIKey: ZTLCIIHBZDCHAE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.47, ALogP 3.44, HBA 4, HBD 1, PSA 61.36, QED 0.9
Compound (SMILES): O=C1C2CCN(CC2)C1(CO)CO
InChIKey: RFBVBRVVOPAAFS-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 185.22, ALogP -1, HBA 4, HBD 2, PSA 60.77, QED 0.58
Compound (SMILES): c1ccc(Cc2ccccc2OCCCN2CCCC2)cc1
InChIKey: SECXHJRGBAZUCO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human recombinant dopamine receptor D4.4
Measurement: Ki = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): c1ccc(Cc2ccccc2NCCN2CCCC2)cc1
InChIKey: KMSBBZPJDRRRGH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human recombinant dopamine receptor D4.4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 280.42, ALogP 3.79, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): Cc1ccnnc1N1CCN(C(=O)Nc2ccc(OC(F)(F)F)cc2)CC1
InChIKey: TZEASOQQKYRPBM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Inhibition of human vanilloid receptor 1 in HEK293 cells in pH 5.5-induced FLIPR assay
Measurement: IC50 = 4332 nM (pChEMBL 5.360000133514404)
Descriptors: MW 381.36, ALogP 3.04, HBA 5, HBD 1, PSA 70.59, QED 0.89
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2ccccc2)C1
InChIKey: BSNBARNQHMJQEX-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to rat 5-hydroxytryptamine 1A receptor
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 307.48, ALogP 5.33, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(Br)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: SSGCBXCKJQWPJL-NIQZGXKPSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibition of [3H]DPCPX binding to human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 561.4, ALogP 0.18, HBA 14, HBD 5, PSA 195.17, QED 0.2
Compound (SMILES): O=C(NCCc1ccc(Cl)cc1Cl)c1ccc(N/C(=N\C2CCNC2)NC2CCCCC2)cc1
InChIKey: PDXOBKQWULUDRV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for human melanocortin 4 receptor
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 502.49, ALogP 5.02, HBA 3, HBD 4, PSA 77.55, QED 0.32
Compound (SMILES): Oc1c(Br)c(Br)c(Br)c(Br)c1Oc1ccc(Br)cc1Br
InChIKey: LDMKXEGTHGJWLG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibitory effect on human reticulocyte 15-lipoxygenase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 659.59, ALogP 7.76, HBA 2, HBD 1, PSA 29.46, QED 0.26
Compound (SMILES): CC(C)(C)[C@H](N)C(=O)N1CCC[C@H]1C#N
InChIKey: XGNBIYXILDDDQR-DTWKUNHWSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro test for inhibitory activity against human dipeptidyl peptidase IV.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 209.29, ALogP 0.87, HBA 3, HBD 1, PSA 70.12, QED 0.7
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(Cl)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: OURJBCKOCLXZST-NIQZGXKPSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]DPCPX binding to human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 2715 nM (pChEMBL 5.570000171661377)
Descriptors: MW 516.95, ALogP 0.08, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): CC(C)(N)C/N=C(\Nc1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIKey: VOAHDPCQCTZCKL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity for human Melanocortin 4 receptor as stimulated cAMP release
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 504.51, ALogP 5.39, HBA 3, HBD 4, PSA 91.54, QED 0.29
Compound (SMILES): Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)COc3ccc(Cl)cc3Cl)cc12
InChIKey: MXDHYBKFGPNDFR-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969V1
Assay: Displacement of 15 pM [125I]-MCH from human MCH2R expressed in CHO-K1 in whole-cell binding assay
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 459.38, ALogP 4.62, HBA 5, HBD 1, PSA 57.7, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C)C(N)=O
InChIKey: JHPFUTHPFNABKY-YTFOTSKYSA-N
Target: Baculoviral IAP repeat-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13490
Assay: Competitive inhibition of human cIAP1 BIR3 domain expressed in Escherichia coli BL21(DE3) after 2 to 3 hrs by fluorescence polarization assay
Measurement: IC50 = 999 nM (pChEMBL 6)
Descriptors: MW 397.52, ALogP -0.52, HBA 5, HBD 4, PSA 147.62, QED 0.41
Compound (SMILES): COc1cccc(OC)c1-c1cccc2c1CC[C@H](N(C)C)C2
InChIKey: BFHVQDBLFZYJPG-HNNXBMFYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to rat striatum Dopamine receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 311.43, ALogP 3.79, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCCN(CCC)[C@H]1COc2c(cccc2-c2ccccc2)C1
InChIKey: OYEKUFKQGCYWCG-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]raclopride binding to Dopamine receptor D2A in rat
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 309.45, ALogP 4.78, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: FLBKPDIBGNWXMT-NIQZGXKPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [3H]NECA binding to human adenosine A3 receptor expressed in HeLa cells
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 482.51, ALogP -0.58, HBA 14, HBD 5, PSA 195.17, QED 0.21
Compound (SMILES): Fc1ccc(Nc2ncnn3cccc23)cc1Cl
InChIKey: BCBRJDZMKPNHMU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 262.68, ALogP 3.27, HBA 4, HBD 1, PSA 42.22, QED 0.77
Compound (SMILES): CCCN(CCC)[C@H]1CCc2c(cccc2-c2c(OC)cccc2OC)C1
InChIKey: UZMHRPBLJWVAII-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of [3H]raclopride binding to human dopamine D2A receptor expressed in Ltk cells
Measurement: Ki = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 367.53, ALogP 5.35, HBA 3, HBD 0, PSA 21.7, QED 0.63
Compound (SMILES): Cc1cc(-c2c3ccccc3c(Br)c3sc(C)c(C)c23)cc(C)c1O[C@H](Cc1ccccc1)C(=O)O
InChIKey: FONCZICQWCUXEB-RUZDIDTESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTB1B using pNPP as substrate after 30 mins
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 559.53, ALogP 8.79, HBA 3, HBD 1, PSA 46.53, QED 0.23
Compound (SMILES): Cc1ccc2c(Nc3ccc(F)c(Cl)c3)ncnn12
InChIKey: VMQQVIVRWSLWHO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 276.7, ALogP 3.57, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): C[C@@H]1CN[C@@H](C)CN1/C(=N/c1ccc(C(=O)NCCc2ccc(Cl)cc2Cl)cc1)NC1CCCCC1
InChIKey: LKFLMXAGXFBGSV-VQTJNVASSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity for human melanocortin 4 receptor
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 530.54, ALogP 5.56, HBA 3, HBD 3, PSA 68.76, QED 0.34
Compound (SMILES): CN(C)CCOc1ccccc1Cc1ccccc1
InChIKey: IZRPKIZLIFYYKR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human recombinant dopamine receptor D4.4
Measurement: Ki = 2765 nM (pChEMBL 5.559999942779541)
Descriptors: MW 255.36, ALogP 3.22, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCCCC2)cc1
InChIKey: QKRCVHKKBOUVNT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity for human recombinant dopamine receptor D3
Measurement: Ki = 7804 nM (pChEMBL 5.110000133514404)
Descriptors: MW 295.43, ALogP 4.14, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCOCC2)cc1
InChIKey: DQESEABEPUDVEZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human recombinant dopamine receptor D4.4
Measurement: Ki = 6484 nM (pChEMBL 5.190000057220459)
Descriptors: MW 297.4, ALogP 2.99, HBA 3, HBD 0, PSA 21.7, QED 0.82
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc([N+](=O)[O-])cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: VNNIWUZWLZWHIP-OIODXMIOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibition of [3H]DPCPX binding to human adenosine A2B receptor expressed in HEK293 cells
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 527.5, ALogP -0.67, HBA 16, HBD 5, PSA 238.31, QED 0.13
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(Cl)cc1
InChIKey: QETRGFJTEVVJTC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell membranes by TR-FRET assay
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 392.33, ALogP 4.94, HBA 3, HBD 1, PSA 40.54, QED 0.71
Compound (SMILES): Cc1ccn2ncnc(Nc3ccc(F)c(Cl)c3)c12
InChIKey: MQUDAGONIFHBJH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 276.7, ALogP 3.57, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): O=C(c1ccccc1)c1ccccc1OCCN1CCCC1
InChIKey: CYPFZEOONAAFRZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human recombinant dopamine receptor D4.4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): OC(c1ccccc1)c1ccccc1OCCN1CCCC1
InChIKey: MSRMAGLOYWBNOO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human recombinant dopamine receptor D4.4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.4, ALogP 3.24, HBA 3, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1
InChIKey: IRLWJILLXJGJTD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inhibition of human Peroxisome proliferator activated receptor gamma
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(O)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: OPVCMEPGQFSRQW-OIODXMIOSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Relative efficacy against phenylephrine precontracted tissue relaxation in Guinea pig aorta
Measurement: EC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 498.5, ALogP -0.87, HBA 15, HBD 6, PSA 215.4, QED 0.17
Compound (SMILES): O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)C/C1=N\O
InChIKey: ZDBNBLMYAGHTJD-HIHPLZGUSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-RAF V600E mutant (unknown origin)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 938.22, ALogP 7.94, HBA 10, HBD 6, PSA 182.3, QED 0.08
Compound (SMILES): CCN(CC)CCOc1ccccc1Cc1ccccc1
InChIKey: BPXIOWINQPQVOY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human recombinant dopamine receptor D4.4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.42, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.73
Compound (SMILES): c1ccc(Cc2ccccc2OCCN2CCCC2)cc1
InChIKey: MNZXCYDDVWTITD-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human recombinant dopamine receptor D4.4
Measurement: Ki = 1428 nM (pChEMBL 5.840000152587891)
Descriptors: MW 281.4, ALogP 3.75, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)OCCN(C)CCc1ccccc1C2
InChIKey: QIMZPHYIPMOZHG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human recombinant dopamine receptor D4.4
Measurement: Ki = 546 nM (pChEMBL 6.260000228881836)
Descriptors: MW 297.4, ALogP 3.15, HBA 3, HBD 0, PSA 21.7, QED 0.81
Compound (SMILES): CN1CCOc2cc(O)ccc2Cc2ccccc2CC1
InChIKey: XVDINFILZLZVNV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity for human recombinant dopamine receptor D4.4
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 283.37, ALogP 2.85, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CC(C)OC(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: GCNSUXMONRYRHL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta dependent Tau protein serine-396 phosphorylation in human SY5Y cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 469.5, ALogP 3.22, HBA 7, HBD 1, PSA 97.94, QED 0.46
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccc(OC)cc5)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: IDGHDXRMAPTNIO-OGPXJPENSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2A receptor expressed in HeLa cells
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 512.53, ALogP -0.57, HBA 15, HBD 5, PSA 204.4, QED 0.19
Compound (SMILES): CC(C)(c1ccc(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: WYBOEVJIVYIEJL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet-type 12-lipoxygenase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 464.98, ALogP 5.71, HBA 2, HBD 2, PSA 40.46, QED 0.6
Compound (SMILES): CC(C)(c1cc(Br)c(O)c(Br)c1)c1cc(Br)c(O)c(Br)c1
InChIKey: VEORPZCZECFIRK-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 543.87, ALogP 6.47, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): CNC1CCN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)C1
InChIKey: VMEVITMYQPTNSR-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity for human Melanocortin 4 receptor as stimulated cAMP release
Measurement: EC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 516.52, ALogP 5.17, HBA 3, HBD 3, PSA 68.76, QED 0.35
Compound (SMILES): Cc1cc2c(Nc3ccc(F)c(Cl)c3)ncnn2c1
InChIKey: SJLCKPQILXEAQP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 276.7, ALogP 3.57, HBA 4, HBD 1, PSA 42.22, QED 0.78
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCS(=O)(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: JDCXFBDZIJWEFO-PLCYUVIZSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 927.3, ALogP 8.51, HBA 8, HBD 4, PSA 155.68, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: AOIBSIQVRJDUOX-RPBDTDFQSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 850.19, ALogP 9.26, HBA 7, HBD 4, PSA 127.53, QED 0.13
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CC[C@H](NC(=O)CC[C@@H](C)[C@H]4CC[C@H]5[C@@H]6[C@H](O)C[C@@H]7C[C@H](O)CC[C@]7(C)[C@H]6C[C@H](O)[C@]45C)C(=O)O)cc3)C[C@@]21C
InChIKey: RFZAHUIHPLZLLA-LXGVTRKRSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 921.23, ALogP 7.64, HBA 8, HBD 6, PSA 184.7, QED 0.12
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C(=O)CNC(=O)OC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: DLXBCJBMEVKPIX-DYIFYJHRSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 893.18, ALogP 8.11, HBA 8, HBD 5, PSA 173.7, QED 0.15
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCOC4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: OXMVLQFFEPZPIP-JWPYBEJESA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 836.17, ALogP 8.87, HBA 7, HBD 4, PSA 127.53, QED 0.17
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCCC(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SDXWDHXHERWGDY-ZOCRLUIKSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 891.25, ALogP 9.1, HBA 7, HBD 4, PSA 138.61, QED 0.16
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)CCNC(=O)N(C)C4CC[C@@]5(C)[C@@H](C4)C[C@@H](O)[C@@H]4[C@@H]5C[C@H](O)[C@]5(C)[C@@H]([C@H](C)CCC(=O)O)CC[C@@H]45)cc3)C[C@@]21C
InChIKey: SCLTZUGPKWXVDE-IBSXURLBSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Inhibition of human Mineralocorticoid receptor
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 892.24, ALogP 8.5, HBA 7, HBD 5, PSA 150.64, QED 0.15
Compound (SMILES): Cc1ccc(Nc2ncnn3cccc23)cc1O
InChIKey: QVHFAUADDZADAN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 240.27, ALogP 2.49, HBA 5, HBD 2, PSA 62.45, QED 0.72
Compound (SMILES): Cc1ccc(Nc2ncnn3ccc(C)c23)cc1O
InChIKey: ATRMGRIXDIZXRO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of Epidermal growth factor receptor
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 254.29, ALogP 2.8, HBA 5, HBD 2, PSA 62.45, QED 0.74
Compound (SMILES): CC1CN(/C(=N/c2ccc(C(=O)NCCc3ccc(Cl)cc3Cl)cc2)NC2CCCCC2)CC(C)N1
InChIKey: QDDPPGFVMRPNTQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity for human Melanocortin 4 receptor as stimulated cAMP release
Measurement: EC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 530.54, ALogP 5.56, HBA 3, HBD 3, PSA 68.76, QED 0.34
Compound (SMILES): Nc1nc(N2CCN(Cc3ccc(Cl)cc3)CC2)nc2nc(-c3ccco3)nn12
InChIKey: RJBNWXOQBZXPPA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of [3H]ZM-241,385 binding to rat brain adenosine A2a receptor
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 410.87, ALogP 2.34, HBA 9, HBD 1, PSA 101.61, QED 0.55
Compound (SMILES): Cn1nc(C(F)(F)F)c(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c1Cl
InChIKey: BTPRCXIXYZWERG-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Selectivity for recombinant human adenosine A3 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 482.86, ALogP 2.09, HBA 11, HBD 1, PSA 119.43, QED 0.47