lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIKey: OWNLZAUOVGUCBX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of strand transfer activity by 32P-labelled assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 456.52, ALogP 4.2, HBA 6, HBD 5, PSA 135.96, QED 0.32
Compound (SMILES): CN1C(=O)C=C[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](O)/C(=C/c5ccncc5)C[C@H]4[C@@H]3CC[C@@H]12
InChIKey: SINXEYLFXFHPMM-WNVBCGJMSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]methyltrienolone from androgen receptor in human MDA-MB-453 cells
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 392.54, ALogP 4.08, HBA 3, HBD 1, PSA 53.43, QED 0.78
Compound (SMILES): CN([C@@H]1CCc2c(c3nccnc3n2CC(=O)O)C1)S(=O)(=O)c1ccc(F)cc1
InChIKey: TWQRVSJZLRCHNE-CYBMUJFWSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human prostaglandin D2 receptor
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 418.45, ALogP 1.83, HBA 6, HBD 1, PSA 105.39, QED 0.68
Compound (SMILES): C[C@@H]1CNc2c(sc3ccc4c(c23)CCO4)C(=O)N1
InChIKey: ZLCBGFVBDKXPBZ-SSDOTTSWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 274.35, ALogP 2.38, HBA 4, HBD 2, PSA 50.36, QED 0.78
Compound (SMILES): O=C1CN(S(=O)(=O)c2c(F)cccc2F)c2cc(Cl)ccc2N1
InChIKey: UPQSOGSAYZRTAR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant RNA-dependent DNA polymerase activity of reverse transcriptase assessed as incorporation of radioactive dTTP into poly(rA)/oligo(dT)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 358.75, ALogP 2.77, HBA 3, HBD 1, PSA 66.48, QED 0.9
Compound (SMILES): CCOc1ccc(NS(=O)(=O)c2ccc(NC(=O)c3cc(O)c(O)c(O)c3)cc2)cc1
InChIKey: FXJPAIKRUKMPPJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of strand transfer activity by 32P-labelled assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.47, ALogP 3.26, HBA 7, HBD 5, PSA 145.19, QED 0.35
Compound (SMILES): Cc1c(C2CC2)nc2ccc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)nc4)cc3)cn12
InChIKey: OZVANZLFCOAGIB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.44, ALogP 5.85, HBA 4, HBD 1, PSA 59.29, QED 0.44
Compound (SMILES): CCSc1ccccc1C(=O)N(CC1CCC1)[C@H]1CCNC1
InChIKey: WXQUVTDLXMNHNT-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 318.49, ALogP 3.4, HBA 3, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): Cc1ccccc1-c1ccc2c(ccc3sc4c(c32)NC[C@@H](C)NC4=O)n1
InChIKey: LFNXZWVZXRCIBL-CYBMUJFWSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: Inhibition of MK2
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 373.48, ALogP 4.97, HBA 4, HBD 2, PSA 54.02, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIKey: YROYBJPCVGFKQK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 327.45, ALogP 3.86, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): CCc1ccc(S(=O)(=O)N2CCC=C(c3ccccc3)CC2)cc1
InChIKey: NXQBBXTUSQENCG-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 341.48, ALogP 4.12, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1Cl)N1CCC=C(c2ccccc2)CC1
InChIKey: RWTILBWJCNPBSR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 994 nM (pChEMBL 6)
Descriptors: MW 382.31, ALogP 4.86, HBA 2, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CCCCCCCCCCCN1CCc2c(C)c(CC(=O)O)c(C)c(NC(=O)C(C)(C)C)c21.O=S(=O)(O)O
InChIKey: LWMMIZKHQHVEBD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 458.69, ALogP 6.81, HBA 3, HBD 2, PSA 69.64, QED 0.32
Compound (SMILES): CSc1ccccc1C(=O)N(c1ccccc1)[C@H]1CCNC1
InChIKey: FLOGKESFYXJKPK-HNNXBMFYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 312.44, ALogP 3.42, HBA 3, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccccc2F)c2cc(Cl)ccc2N1
InChIKey: LRPROHIEOFASSL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant RNA-dependent DNA polymerase activity of reverse transcriptase assessed as incorporation of radioactive dTTP into poly(rA)/oligo(dT)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 340.76, ALogP 2.63, HBA 3, HBD 1, PSA 66.48, QED 0.91
Compound (SMILES): O=c1[nH]c2ccc(Cl)cc2n1S(=O)(=O)c1cccc(F)c1
InChIKey: ZGSKHTLAXSYTCG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 recombinant RNA-dependent DNA polymerase activity of reverse transcriptase assessed as incorporation of radioactive dTTP into poly(rA)/oligo(dT)
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 326.74, ALogP 2.36, HBA 4, HBD 1, PSA 71.93, QED 0.79
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(O)c(O)c(O)c2)cc1
InChIKey: RTYPZPSJCZBLLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase assessed as inhibition of strand transfer activity by 32P-labelled assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 324.31, ALogP 0.7, HBA 6, HBD 5, PSA 149.95, QED 0.52
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccccc1)C(F)(F)F)C(=O)c1ccccc1
InChIKey: YRXOESVQAVZMRR-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 482.51, ALogP 4.89, HBA 5, HBD 2, PSA 70.39, QED 0.38
Compound (SMILES): CCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIKey: LJSMVWQTCAREKH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.41, ALogP 3.67, HBA 2, HBD 1, PSA 32.34, QED 0.89
Compound (SMILES): CCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIKey: HYEIHNVWTVQZFH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 316.49, ALogP 4.84, HBA 2, HBD 1, PSA 32.34, QED 0.79
Compound (SMILES): Cc1cc(N/N=C/c2ccc3c(c2)OCO3)c2cc3c(cc2n1)OCO3
InChIKey: BQEYNIRSTCBFEH-DNTJNYDQSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of recombinant His-6 tagged human APE1 expressed in Escherichia coli C41(DE3) using 5'-(F)-CGACTXTTGAATTGACACGCCATGTCGATCAATTCAATAGTCG-(D)-3' as substrate measured every 12 secs by FRET assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 349.35, ALogP 3.45, HBA 7, HBD 1, PSA 74.2, QED 0.58
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCCC(O)(C3CC3)CC2)cc1
InChIKey: FADBIJOEYIMLDD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in Sf9 cells by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 351.51, ALogP 3.3, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: BMTTUHNUPKSNHI-FQTOXTOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P34021
Assay: Binding affinity to ecdysone receptor ligand binding domain in Drosophila melanogaster assessed as number of hydrogen bonds formed
Measurement: IC50 = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 434.66, ALogP 4.73, HBA 4, HBD 3, PSA 77.76, QED 0.58
Compound (SMILES): Clc1ccc(-c2oc(CNC3CCCC3)nc2-c2ccc(Cl)cc2Cl)cc1
InChIKey: VDSHBHVXEGLHEO-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 421.75, ALogP 7, HBA 3, HBD 1, PSA 38.06, QED 0.48
Compound (SMILES): CCCCCCCN1CCc2c(C)cc(C)c(NC(=O)C(C)(C)C)c21
InChIKey: SMWSJLCXJBFCJE-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 344.54, ALogP 5.62, HBA 2, HBD 1, PSA 32.34, QED 0.65
Compound (SMILES): Cc1c2c(c(NC(=O)C(C)(C)C)c(C)c1NS(C)(=O)=O)N(C(C)C)CC2
InChIKey: NELINRKCEJHCEZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 381.54, ALogP 3.43, HBA 4, HBD 2, PSA 78.51, QED 0.84
Compound (SMILES): CCN(C(=O)c1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: IGKPIVYFTICMLH-HNNXBMFYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 310.4, ALogP 3.3, HBA 3, HBD 1, PSA 41.57, QED 0.92
Compound (SMILES): CC(C)CN(C(=O)c1ccccc1Oc1ccccc1)[C@H]1CCNC1
InChIKey: HPPVWRRONLIBLV-KRWDZBQOSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 338.45, ALogP 3.94, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cc1c(CNC2CCCC2)oc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: PDPBVSPIXUVWNZ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 434.79, ALogP 7.91, HBA 2, HBD 1, PSA 25.17, QED 0.44
Compound (SMILES): O=C(c1ccccc1Oc1ccccc1)N(CC1CCC1)[C@@H]1CCNC1
InChIKey: WQAXZHUMPQMMEW-GOSISDBHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human recombinant NET expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 350.46, ALogP 4.08, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): COC(=O)/C=C/c1cccc(Nc2ccccc2C(N)=O)c1
InChIKey: HUNMIQLXXMJMMT-MDZDMXLPSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human recombinant SIRT1 by fluorimetric analysis
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 296.33, ALogP 2.72, HBA 4, HBD 2, PSA 81.42, QED 0.66
Compound (SMILES): CC(C)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: UQTLRMAXXDCFFD-ODUVHUIYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P34021
Assay: Binding affinity to ecdysone receptor ligand binding domain in Drosophila melanogaster assessed as number of hydrogen bonds formed
Measurement: IC50 = 58.88 nM (pChEMBL 7.230000019073486)
Descriptors: MW 450.66, ALogP 3.7, HBA 5, HBD 4, PSA 97.99, QED 0.51
Compound (SMILES): Cn1nccc1-c1cccc(C[C@H](NC(=O)c2ccccc2)C(=O)NCC#N)c1
InChIKey: OBUDLVVVWDLOTN-IBGZPJMESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 387.44, ALogP 2.07, HBA 5, HBD 2, PSA 99.81, QED 0.61
Compound (SMILES): CC(=O)Nc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: TVMGXYGVVFPAHO-SANMLTNESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 563.63, ALogP 5.01, HBA 6, HBD 4, PSA 154.81, QED 0.22
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)c1nc2ccccc2[nH]1
InChIKey: VYRRFOXJWMIUHF-OZXSUGGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.035 nM (pChEMBL 10.460000038146973)
Descriptors: MW 525.61, ALogP 2.71, HBA 6, HBD 4, PSA 141.41, QED 0.27
Compound (SMILES): Cn1ccc2cc(N(Cc3ccccc3)C3CCNCC3)ccc21
InChIKey: MZIGEEZFAITPCB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 319.45, ALogP 3.94, HBA 3, HBD 1, PSA 20.2, QED 0.79
Compound (SMILES): CCN(CC(O)(CNc1cccc2c1cnn2-c1ccc(F)cc1)C(F)(F)F)C(=O)c1c(F)cccc1F
InChIKey: POBPWPMHJQHFCB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at GR in human A549 cells by NF-kappaB transrepression assay
Measurement: IC50 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 536.48, ALogP 5.31, HBA 5, HBD 2, PSA 70.39, QED 0.3
Compound (SMILES): CCCCn1ccc2c(C)c(NS(C)(=O)=O)c(C)c(NC(=O)C(C)(C)C)c21
InChIKey: HEQUJUFHPZYAJI-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of ACAT in Japanese White rabbit liver microsomes
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 393.55, ALogP 4.41, HBA 4, HBD 2, PSA 80.2, QED 0.76
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2ccccn2)c1)NC(=O)c1ccccc1
InChIKey: XWMHXUUSBYGQDC-NRFANRHFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 384.44, ALogP 2.73, HBA 4, HBD 2, PSA 94.88, QED 0.61
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(N)=O)C(=O)c1nc2ccccc2[nH]1
InChIKey: FDRMLPZUOYOFRY-YGPDHOBYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]deltorphin 2 from delta opioid receptor in Sprague-Dawley rat brain P2 synaptosomal membrane
Measurement: Ki = 0.051 nM (pChEMBL 10.289999961853027)
Descriptors: MW 582.66, ALogP 1.95, HBA 7, HBD 5, PSA 184.5, QED 0.19
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KYXSQGDWDGTJNF-BBACVFHCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity for Opioid receptor mu 1 determined by displacing [3H]DAMGO from rat brain membrane binding sites
Measurement: Ki = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 661.8, ALogP 2.77, HBA 6, HBD 5, PSA 167.85, QED 0.16
Compound (SMILES): N#Cc1c(N)nc2[nH]nc(N)c2c1-c1ccccc1
InChIKey: CLVVBNMTYMKNAP-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human recombinant GST-fusion DYRK1A expressed in Escherichia coli
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 250.26, ALogP 1.66, HBA 5, HBD 3, PSA 117.4, QED 0.61
Compound (SMILES): N#CCNC(=O)[C@H](Cc1cccc(-c2cccnn2)c1)NC(=O)c1ccccc1
InChIKey: BKBPVMYBRCWYHF-FQEVSTJZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 385.43, ALogP 2.12, HBA 5, HBD 2, PSA 107.77, QED 0.61
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnco2)c1)C(=O)NCC#N
InChIKey: TXEWBLHLNYNUAG-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.49, ALogP 1.75, HBA 8, HBD 2, PSA 138.73, QED 0.54
Compound (SMILES): Cc1c(C(=O)Nc2ccc(-c3ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc3)cc2)oc2cccc(C#N)c12
InChIKey: KNWGEVZOUCQOLE-VWLOTQADSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 531.59, ALogP 4.92, HBA 6, HBD 3, PSA 149.5, QED 0.29
Compound (SMILES): FC(F)(F)Cn1c(CNC2CCCC2)nc(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1
InChIKey: JERDMIPMCORSCC-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [125I]Tyr14-nociceptin from human ORL1 receptor expressed in CHO cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 502.8, ALogP 7.77, HBA 3, HBD 1, PSA 29.85, QED 0.37
Compound (SMILES): CS(=O)(=O)NC(=O)c1ccc(-c2ccc(CCNC[C@H](O)c3ccc(N)cc3)cc2)cc1OC1CCCCC1
InChIKey: VTKMLZIGOBSURB-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 551.71, ALogP 4.2, HBA 7, HBD 4, PSA 130.75, QED 0.21
Compound (SMILES): C#Cc1cccc2oc(C(=O)Nc3ccc(-c4ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)cc4)cc3)c(C)c12
InChIKey: JWILGVWCZHAXFQ-SANMLTNESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 530.6, ALogP 5.03, HBA 5, HBD 3, PSA 125.71, QED 0.27
Compound (SMILES): c1ccc2c(c1)CCN2CCN1CCc2ccccc21
InChIKey: GOVGXMFTKMWFCG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 264.37, ALogP 3.11, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccccc1Cl
InChIKey: AVIOUBLZXHFINY-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 3220 nM (pChEMBL 5.489999771118164)
Descriptors: MW 364.81, ALogP 2.86, HBA 5, HBD 1, PSA 89.26, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)cc1
InChIKey: YFIWMHHIGSFDCG-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 2619 nM (pChEMBL 5.579999923706055)
Descriptors: MW 360.39, ALogP 2.22, HBA 6, HBD 1, PSA 98.49, QED 0.75
Compound (SMILES): COc1ccc2c(c1)[C@]13CCN(C)C[C@@]1(C2)Cc1c(n(C)c2ccccc12)C3
InChIKey: OFQDHATUPFOYDM-JWQCQUIFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.51, ALogP 4.1, HBA 3, HBD 0, PSA 17.4, QED 0.64
Compound (SMILES): C[C@H](NCCc1ccc(-c2ccc(C(=O)NS(C)(=O)=O)c(OC3CCCCC3)c2)cc1)[C@H](O)c1ccc(O)cc1
InChIKey: PDNUKEKZGRGQLD-JRPXNJEYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 566.72, ALogP 4.71, HBA 7, HBD 4, PSA 124.96, QED 0.26
Compound (SMILES): COc1ccc([C@@H](O)[C@H](C)NCCc2ccc(-c3ccc(C(=O)NS(C)(=O)=O)c(OC4CCCCC4)c3)cc2)cc1
InChIKey: NNPXPVJWXCKXKP-UGDMGKLASA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human recombinant adrenergic beta3 receptor expressed in CHO cells assessed as stimulation of cAMP level after 1 hr by enzyme immunoassay
Measurement: EC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 580.75, ALogP 5.02, HBA 7, HBD 3, PSA 113.96, QED 0.28
Compound (SMILES): Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1cccc(-c2nnc(CN)o2)c1)C(=O)NCC#N
InChIKey: NVOCHHPUHMFGSJ-INIZCTEOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L assessed as inhibition of fluorogenic substrate cleavage
Measurement: IC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 464.53, ALogP 1.21, HBA 9, HBD 3, PSA 164.75, QED 0.42
Compound (SMILES): CC(C)[C@H](NS(=O)(=O)c1ccc(-c2ccc(NC(=O)c3cc4c(NS(C)(=O)=O)cccc4o3)cn2)cc1)C(=O)O
InChIKey: WXFYHQKQOWMEDX-DEOSSOPVSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 586.65, ALogP 3.51, HBA 8, HBD 4, PSA 184.77, QED 0.22
Compound (SMILES): c1ccc2c(c1)ccn2CCCn1ccc2ccccc21
InChIKey: UPXANNOEORKJCW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of human CDK4/ Cyclin D1 catalytic subunit expressed in Sf9 insect cells assessed as GST-RB152 fusion protein phosphorylation-associated depletion in ATP level by luminescence assay
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 274.37, ALogP 4.69, HBA 2, HBD 0, PSA 9.86, QED 0.51
Compound (SMILES): Cc1c(CC(=O)O)c2cccnc2n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: JTDZITUKXHOIAB-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 375.36, ALogP 2.12, HBA 7, HBD 1, PSA 132.4, QED 0.53
Compound (SMILES): CCOc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1C#N
InChIKey: ITNSLTGQTVSAKU-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 receptor expressed in CHO cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 399.43, ALogP 2.48, HBA 7, HBD 1, PSA 122.28, QED 0.68
Compound (SMILES): CC(C)c1cn2cc(NC(=O)c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)ccc2n1
InChIKey: KRHYXLVVVURYQT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCH1 receptor
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 423.44, ALogP 6.4, HBA 3, HBD 1, PSA 46.4, QED 0.41
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCN2C(=O)c3ccccc3C2=O)CC1
InChIKey: LYBOUGULDAGMCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 499.01, ALogP 3.59, HBA 6, HBD 2, PSA 104.97, QED 0.31
Compound (SMILES): CNC[C@@H](O)[C@H](c1cccc(F)c1)n1c(=O)n(-c2ccccc2)c2cccc(F)c21
InChIKey: HNVLFSMNTLSQDR-RTWAWAEBSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting
Measurement: IC50 = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 409.44, ALogP 3.24, HBA 5, HBD 2, PSA 59.19, QED 0.51
Compound (SMILES): CNC[C@@H]1C[C@]1(Oc1cccc2ccccc12)c1cccs1.Cl
InChIKey: UOLFASMVWNZYMB-WRRDZZDISA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]serotonin reuptake at serotonin transporter
Measurement: Ki = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 309.43, ALogP 4.41, HBA 3, HBD 1, PSA 21.26, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN2CCCCC2)CC1
InChIKey: VNCDPAWJCNFFCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 394.95, ALogP 2.61, HBA 5, HBD 2, PSA 70.83, QED 0.73
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCN2CCCCC2)cc2ccccc21
InChIKey: BJSRZLQQZKFWNU-NUNAXRQHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 450.63, ALogP 3.79, HBA 5, HBD 1, PSA 57.58, QED 0.73
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1
InChIKey: NYXNXOSWSITQDA-HXUWFJFHSA-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 412.6, ALogP 4.56, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCC3CC3)cc2)cc1
InChIKey: COTQUFSBYWGOIV-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 398.57, ALogP 4.07, HBA 3, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCN2CCN(S(C)(=O)=O)CC2)CC1
InChIKey: RRPJYWDXMJNRSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 558.19, ALogP 3.04, HBA 7, HBD 2, PSA 108.21, QED 0.28
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NC3CCC3)cc2)cc1
InChIKey: VRMVSYUYAWQPOU-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 398.57, ALogP 4.21, HBA 3, HBD 1, PSA 49.41, QED 0.76
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccccc3)cc2)cc1
InChIKey: GLSCKISDOLHCSX-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 434.61, ALogP 4.86, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(S(=O)(=O)C(C)(C)C)c4cc(OCc5ccccn5)ccc43)cc2)cn1
InChIKey: SWWQOAMPMCAOIU-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 641.79, ALogP 6.96, HBA 8, HBD 1, PSA 120.61, QED 0.16
Compound (SMILES): CC(C)(Cc1c(CC2CCC2)c2cc(OCc3ccccn3)ccc2n1Cc1ccc(-c2nccs2)cc1)C(=O)O
InChIKey: PNPXKEBULOCIBX-UHFFFAOYSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [3H]3-[5-(pyrid-2-ylmethoxy)-3-tert-butylthio-1-benzyl-indol-2-yl]-2,2-dimethylpropionic acid from FLAP in human polymorphonuclear cell membrane
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 565.74, ALogP 7.78, HBA 6, HBD 1, PSA 77.24, QED 0.18
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCN(C)CCc2c[nH]c3ccccc23)CC1
InChIKey: VXWHRINFFXWLFZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 484.04, ALogP 3.78, HBA 5, HBD 3, PSA 86.62, QED 0.4
Compound (SMILES): C[C@@H]1CCCN1CCc1ccc(-c2ccc(S(=O)(=O)NCc3ccncc3)cc2)cc1
InChIKey: ZYMJMWREXWNTOA-HXUWFJFHSA-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 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 435.59, ALogP 4.25, HBA 4, HBD 1, PSA 62.3, QED 0.57
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN2CCC[C@@H]2C(N)=O)cc2ccccc21
InChIKey: HIGFKWYFHAAARQ-WTEVXDJOSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 493.65, ALogP 2.65, HBA 6, HBD 2, PSA 100.67, QED 0.59
Compound (SMILES): CCOC(=O)N1CCN(CCCCCCCN2[C@@H]3CC[C@H]2C[C@@H](NC(=O)c2cc4ccccc4n(C(C)C)c2=O)C3)CC1
InChIKey: ABBXOBHUMXCOGM-PKQPGRETSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 593.81, ALogP 5.03, HBA 7, HBD 1, PSA 87.12, QED 0.35
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN(C)CCCN(C)S(C)(=O)=O)cc2ccccc21
InChIKey: GSEYLMTUUMJITR-QEIWAGNOSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 559.78, ALogP 2.91, HBA 7, HBD 1, PSA 94.96, QED 0.43
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN2CCN(c3ccccc3)CC2)cc2ccccc21
InChIKey: YELQSMXPCPMVON-RHKQRFKBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 541.74, ALogP 4.52, HBA 6, HBD 1, PSA 60.82, QED 0.45
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3CCCN2CCC(CNS(C)(=O)=O)CC2)cc2ccccc21
InChIKey: VFYJTXFWAIHDFH-OOSCYNTBSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 571.79, ALogP 2.96, HBA 7, HBD 2, PSA 103.75, QED 0.45
Compound (SMILES): CN(C)CCC1=C(Cc2cnccn2)c2ccccc2C1
InChIKey: ZWZGWXZGAUJLHN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of dofetilide from human ERG
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 279.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.02, QED 0.84
Compound (SMILES): CC(C)CNC(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: KGMWKNNGHUFCIH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 376.5, ALogP 4.02, HBA 3, HBD 2, PSA 50.36, QED 0.85
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCNC(=O)c2ccc(OCC(F)(F)F)nc2)c2ccc(F)cc2)cc1
InChIKey: PMLBVNNUFYWONH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: EC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 510.51, ALogP 4.52, HBA 5, HBD 1, PSA 85.36, QED 0.43
Compound (SMILES): COC(=O)c1nc(Cc2ccccc2)nc(O)c1O
InChIKey: MGZAUOBOIKCIEW-UHFFFAOYSA-N
Target: Ribonuclease H1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60930
Assay: Inhibition of human RNase H assessed as substrate cleavage by fluorescence assay
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 260.25, ALogP 1.27, HBA 6, HBD 2, PSA 92.54, QED 0.81
Compound (SMILES): CC(C)n1c(=O)c(C(=O)N[C@H]2C[C@H]3CC[C@@H](C2)N3)cc2ccccc21
InChIKey: KVJRSKCVVRBOEU-ZSHCYNCHSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 339.44, ALogP 2.6, HBA 4, HBD 2, PSA 63.13, QED 0.9
Compound (SMILES): O=C(c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1)N1CCCC1
InChIKey: QFYMDUCDSOJYQL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 374.48, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)N[C@H]1C[C@H]2CC[C@@H](C1)N2
InChIKey: OBRCTJIHUOXVQH-MYJAWHEDSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 309.8, ALogP 1.94, HBA 4, HBD 3, PSA 76.38, QED 0.75
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN1CCNCC1
InChIKey: ZIMIAHCDUBSDDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 312.8, ALogP 0.57, HBA 5, HBD 3, PSA 79.62, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNC3)Oc3ccccc32)cc1
InChIKey: VJIOWLHENKXJHM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 362.47, ALogP 3.72, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): O=C(O)[C@@H]1CSCN1C(=O)OCC1c2ccccc2-c2ccccc21
InChIKey: HUWNZLPLVVGCMO-KRWDZBQOSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from Sprague-Dawley albino rat lens extract by spectrophotometrically
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 355.42, ALogP 3.4, HBA 4, HBD 1, PSA 66.84, QED 0.91
Compound (SMILES): CCN(CC)C(=O)c1ccc([C@H]2CC3(CCNCC3)Oc3ccccc32)cc1
InChIKey: YHEWTLLIVPRLRS-OAQYLSRUSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 378.52, ALogP 4.21, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1ccc2[nH]cc(C(=O)NC3CCNCC3)c2c1
InChIKey: RTXMYMNSWAINHH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [H]GR-113808 from human 5HT4C receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: Ki = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 273.34, ALogP 1.66, HBA 3, HBD 3, PSA 66.15, QED 0.8
Compound (SMILES): CCCCCN1CCC(NC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: SCNMSNVYVPITRM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.89, ALogP 3.32, HBA 4, HBD 2, PSA 67.59, QED 0.58
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cn1
InChIKey: GKICFSXEQRMXJB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 377.49, ALogP 3.51, HBA 4, HBD 1, PSA 54.46, QED 0.89
Compound (SMILES): O=C(O)C[C@@H](CC(=O)Nc1ccc2ccccc2n1)c1ccccc1
InChIKey: PLRALSVBRIVBCP-MRXNPFEDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 from Sprague-Dawley albino rat lens extract by spectrophotometrically
Measurement: IC50 = 85300 nM (pChEMBL 4.070000171661377)
Descriptors: MW 334.38, ALogP 3.82, HBA 3, HBD 2, PSA 79.29, QED 0.72
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1C
InChIKey: WNCQWOMFQNVVTP-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 390.53, ALogP 4.42, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): CCN(CC)C(=O)c1ccc(C2=CC3(CCNCC3)Oc3ccccc32)cc1O
InChIKey: PPPGYYODAWSTAS-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human delta opioid receptor expressed in CHO cells
Measurement: Ki = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 392.5, ALogP 3.82, HBA 4, HBD 2, PSA 61.8, QED 0.83
Compound (SMILES): CNC[C@@H](O)[C@H](c1ccccc1)n1c(=O)n(C(C)(C)C)c2ccccc21
InChIKey: IZHREGYJHUWQHR-MOPGFXCFSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]norepinephrine uptake at human NET expressed in MDCK-Net6 cells by scintillation counting
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 353.47, ALogP 2.73, HBA 5, HBD 2, PSA 59.19, QED 0.74
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1CCN(CCCCCCCCO)CC1
InChIKey: KWSPYXNYRZLERW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at human 5HT4C receptor expressed in HEK293 cells assessed as accumulation of cAMP by flash plate adenylyl cyclase activation assay
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 411.97, ALogP 3.46, HBA 5, HBD 3, PSA 87.82, QED 0.38
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)Cc1ccc2cc(CC(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)NCCCC(C)Nc3cc(OC)cc4cccnc34)C(C)C)ccc2c1)C(C)CC
InChIKey: OLHXIVVFDJSEQQ-WWLVQZISSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin-2
Measurement: IC50 = 1510 nM (pChEMBL 5.820000171661377)
Descriptors: MW 1038.39
Compound (SMILES): c1ccc(NNc2ccccc2)cc1
InChIKey: YBQZXXMEJHZYMB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 184.24, ALogP 3.13, HBA 2, HBD 2, PSA 24.06, QED 0.72
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(Cl)cc2)C1c1ccccc1
InChIKey: SZIFJRXVCTUWCP-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 428.92, ALogP 3.94, HBA 6, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccccc2)C1c1ccc(Cl)cc1
InChIKey: FDJWOIWYNAKTKU-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 31300 nM (pChEMBL 4.5)
Descriptors: MW 428.92, ALogP 3.94, HBA 6, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(OC)cc2)C1c1ccc(C)cc1
InChIKey: UHVYQXVESKIWOH-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 438.52, ALogP 3.6, HBA 7, HBD 1, PSA 77.1, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)NC(OC)N(CC(=O)c2ccc(Cl)cc2)C1c1ccc(OC)cc1
InChIKey: FXIKEQHJAWANRF-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of MLCK (unknown origin) incubated for 15 mins using [gamma-32P]-ATP by scintillation counting method
Measurement: IC50 = 30300 nM (pChEMBL 4.519999980926514)
Descriptors: MW 458.94, ALogP 3.94, HBA 7, HBD 1, PSA 77.1, QED 0.47
Compound (SMILES): O=C1/C(=N\O)c2cc(F)ccc2N1Cc1ccccc1
InChIKey: LQUINTDPIYBVFS-VKAVYKQESA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 270.26, ALogP 2.55, HBA 3, HBD 1, PSA 52.9, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)CC1CCCCC1)[C@@H](O)[C@H](O)[C@H](CC(C)C)NC(=O)CC1CCCCC1
InChIKey: IBRXADXIBGLHBF-KBJUPQRZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease by fluorescence microplate assay
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 480.73, ALogP 4.71, HBA 4, HBD 4, PSA 98.66, QED 0.31
Compound (SMILES): COc1ccc(CN2C(=O)/C(=N\O)c3cc(F)ccc32)cc1
InChIKey: ASNZOYUVYRPTSF-SDXDJHTJSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 300.29, ALogP 2.56, HBA 4, HBD 1, PSA 62.13, QED 0.7
Compound (SMILES): CCC(Cc1ccc(O)cc1)c1ccc(O)cn1
InChIKey: FDYBANGDFXKEOP-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HEC1 cells co-transfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter assay
Measurement: EC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 243.31, ALogP 3.23, HBA 3, HBD 2, PSA 53.35, QED 0.87
Compound (SMILES): O=C(CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)Nc1ccc(Cl)cc1
InChIKey: RIRPGHWQRIGDKZ-DHDCSXOGSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 407.28, ALogP 4.67, HBA 4, HBD 1, PSA 66.48, QED 0.75
Compound (SMILES): CC[C@H](c1ccc(O)cn1)[C@@H](CC)c1ccc(O)cc1
InChIKey: ARZNLQCBMDYYDU-HOTGVXAUSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Activity at human ERalpha expressed in HEC1 cells co-transfected with 2ERE-pS2-Luc assessed as relative transcriptional potency by luciferase reporter assay
Measurement: EC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 271.36, ALogP 4.18, HBA 3, HBD 2, PSA 53.35, QED 0.86
Compound (SMILES): CCNC(=O)c1ccc2c(c1)N(Cc1cc(F)cc3c1OCOC3)C(=O)/C2=N\O
InChIKey: XVTZLWNLSQPNNO-QJOMJCCJSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 by spectrophotometric coupled enzyme assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 399.38, ALogP 2.17, HBA 6, HBD 2, PSA 100.46, QED 0.61
Compound (SMILES): CN1CCN(S(=O)(=O)N(C)C)CC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
InChIKey: JDWXOQZIHBLXRS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 496.57, ALogP -0.18, HBA 8, HBD 2, PSA 128.08, QED 0.57
Compound (SMILES): C[C@H](Nc1cc(NC2CCCCC2)ncn1)[C@@H](Cc1ccc(Cl)cc1)c1cccc(Br)c1
InChIKey: KTTNGTCCTJDBIM-MHECFPHRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from cannabinoid CB1 receptor in Sprague-Dawley rat cerebellar membrane by liquid scintillation spectrometry
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 513.91, ALogP 7.46, HBA 4, HBD 2, PSA 49.84, QED 0.33