lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: PPNHBWGLEUAQKU-BHTNCQBCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibition of Hepatitis C virus NS3/NS4A protease
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 930.96, ALogP 1.66, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)C(=O)NCc1ccccc1)C(c1ccccc1)c1ccccc1
InChIKey: LSRHLQQHYODVDV-FNMDYEDDSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against Hepatitis C NS3/NS4A protease
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 1048.11
Compound (SMILES): CC(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: WZFJXIKSGKCGRW-XUXIUFHCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of [3H]-107260 binding to purified GPIIb/IIIa of human platelets
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 605.7, ALogP -4.19, HBA 10, HBD 8, PSA 281.5, QED 0.06
Compound (SMILES): O=C(NC[C@H](NS(=O)(=O)c1ccccc1)C(=O)O)c1ccc(N2CCNCC2)cc1
InChIKey: PXSDSRKJCWOYNE-SFHVURJKSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of binding to human Vitronectin receptor (integrin alphaV-beta3)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 432.5, ALogP 0.26, HBA 6, HBD 4, PSA 127.84, QED 0.47
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)C3=O)cc1
InChIKey: IEPGKKVDERKGDN-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: Inhibition of fibrinogen binding to purified human alpha IIb beta-3 integrin (GP IIb-IIIa)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 365.39, ALogP 2.44, HBA 4, HBD 4, PSA 133.34, QED 0.48
Compound (SMILES): N=C(c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](CC(=O)O)CO3)cc1)N1CCOCC1
InChIKey: LOLMVTRGQZKBHS-HNNXBMFYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 423.47, ALogP 2.62, HBA 5, HBD 3, PSA 111.95, QED 0.5
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2ccc3c(c2)CCC(CC(=O)O)O3)cc1
InChIKey: SEQAMEBLAGCPKC-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05106
Assay: In vitro inhibition of gel filtered platelet aggregation induced by ADP.
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 353.38, ALogP 2.39, HBA 4, HBD 4, PSA 125.5, QED 0.48
Compound (SMILES): O=C(Nc1csc(Cc2c(Cl)cccc2Cl)n1)NN1CCOCC1
InChIKey: XZNQTQJKYULPMW-UHFFFAOYSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclin A (unknown origin)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 387.29, ALogP 3.41, HBA 5, HBD 2, PSA 66.49, QED 0.84
Compound (SMILES): Oc1ccc(CCNCCCc2ccccc2)cc1
InChIKey: SJSNYEZWGGSNKY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00960
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 255.36, ALogP 3.16, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@@H](CC(F)F)C(=O)O)C(c1ccccc1)c1ccccc1
InChIKey: PPNHBWGLEUAQKU-BHTNCQBCSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: A3EZI9
Assay: Inhibitory activity against hepatitis C virus (HCV) NS3/NS4A serine protease
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 930.96, ALogP 1.66, HBA 10, HBD 10, PSA 323.8, QED 0.06
Compound (SMILES): O=C(Nc1ccccc1)c1ccccc1
InChIKey: ZVSKZLHKADLHSD-UHFFFAOYSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q548M1
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coli DH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured MDH refolding after 20 to 40 mins by spectrometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 197.24, ALogP 2.94, HBA 1, HBD 1, PSA 29.1, QED 0.79
Compound (SMILES): Oc1ccc(CCNCCCc2ccccc2)cc1
InChIKey: SJSNYEZWGGSNKY-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 255.36, ALogP 3.16, HBA 2, HBD 2, PSA 32.26, QED 0.74
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: UTJPXFUHWFHNCZ-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 340.36, ALogP 4.82, HBA 3, HBD 1, PSA 65.36, QED 0.58
Compound (SMILES): COC(=O)/C=C\c1cc(O)ccc1O
InChIKey: BQCNSTFWSKOWMA-DJWKRKHSSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 194.19, ALogP 1.28, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)Nc1ccccc1
InChIKey: WWYUUQYLTXYLBK-VQHVLOKHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human recombinant MMP9 using succinylated gelatin as substrate incubated for 30 mins prior to substrate addition measured after 60 mins
Measurement: IC50 = 7.14 nM (pChEMBL 8.149999618530273)
Descriptors: MW 255.27, ALogP 2.75, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(Cl)c(Cl)c3)coc2n1
InChIKey: IQXPYLVUVFJOHY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration for DHFR in recombinant human
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 324.17, ALogP 3.31, HBA 6, HBD 3, PSA 102.99, QED 0.68
Compound (SMILES): Cn1c(-c2ccc([S+](C)[O-])cc2)nc(-c2ccc(F)cc2)c1-c1ccncc1
InChIKey: LFPRICXNGTVKHB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 391.47, ALogP 4.69, HBA 4, HBD 0, PSA 53.77, QED 0.47
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c2c1CC(=O)N2
InChIKey: PVIICBUWKXYFAA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from homogenized bovine pituitary Dopamine receptor D2
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 276.38, ALogP 2.55, HBA 3, HBD 2, PSA 52.57, QED 0.75
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c2c1C(=O)C(=O)N2
InChIKey: SDGBJOLIHURNOA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from homogenized bovine pituitary Dopamine receptor D2
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 290.36, ALogP 2.19, HBA 4, HBD 2, PSA 69.64, QED 0.6
Compound (SMILES): CN1CCN(CCC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: PVHKWEUVFFWESH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards muscarinic receptor of cerebral cortex containing Muscarinic acetylcholine receptor M1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 365.44, ALogP 1.95, HBA 5, HBD 1, PSA 68.78, QED 0.9
Compound (SMILES): CN1CCC(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1
InChIKey: YRNTVQHZGLSVOX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 of cerebral cortex
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 350.42, ALogP 3.04, HBA 4, HBD 1, PSA 65.54, QED 0.9
Compound (SMILES): CN1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1
InChIKey: RYIVUUNQOYFPOH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity towards Muscarinic acetylcholine receptor M1 of cerebral cortex
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 350.42, ALogP 2.16, HBA 4, HBD 1, PSA 55.89, QED 0.9
Compound (SMILES): CSc1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1
InChIKey: OJHOIAOSQSNDFE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c2nc(O)oc12
InChIKey: WLGWKBINZOXFGO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from homogenized bovine pituitary Dopamine receptor D2
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 278.35, ALogP 2.9, HBA 5, HBD 2, PSA 69.73, QED 0.81
Compound (SMILES): CN(C)Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QPRPWLRGVVKXAH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 372.45, ALogP 5.01, HBA 3, HBD 1, PSA 44.81, QED 0.54
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccnc4ccccc34)[nH]2)cc1
InChIKey: RXGCJIGYVLKTIO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 427.5, ALogP 5.84, HBA 3, HBD 1, PSA 64.63, QED 0.37
Compound (SMILES): Cc1cnccc1-c1[nH]c(-c2ccc([S+](C)[O-])cc2)nc1-c1ccc(F)cc1
InChIKey: VAKYZYMJYLMPIA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 391.47, ALogP 4.99, HBA 3, HBD 1, PSA 64.63, QED 0.5
Compound (SMILES): NCc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: PVLYSMBPXOBMBW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.39, ALogP 4.4, HBA 3, HBD 2, PSA 67.59, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: BQBOXQHJCLOLNL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 394.43, ALogP 3.59, HBA 4, HBD 2, PSA 101.73, QED 0.55
Compound (SMILES): COC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: OCNYGKNIVPVPPX-HWKANZROSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 194.19, ALogP 1.28, HBA 4, HBD 2, PSA 66.76, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: NXSMQOUCPOHVDU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.46, ALogP 4.32, HBA 4, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: BGIYKDUASORTBB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 360.35, ALogP 4.85, HBA 4, HBD 1, PSA 84.71, QED 0.42
Compound (SMILES): CN(C[C@H]1CC[C@H](CN(C)S(=O)(=O)c2cccc3ccccc23)CC1)c1nc(N)c2ccccc2n1
InChIKey: HLVYXBRWVOJQCF-MEMLXQNLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 503.67, ALogP 4.93, HBA 6, HBD 1, PSA 92.42, QED 0.38
Compound (SMILES): CN(Cc1coc2nc(N)nc(N)c12)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: WXINNGCGSCFUCR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration for DHFR in recombinant human
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 442.43, ALogP 1.07, HBA 9, HBD 5, PSA 197.9, QED 0.32
Compound (SMILES): COc1cc(NCc2coc3nc(N)nc(N)c23)cc(OC)c1OC
InChIKey: PQRAIAZIJGMIFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration for DHFR in recombinant human
Measurement: IC50 > 26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 345.36, ALogP 2.03, HBA 9, HBD 3, PSA 130.68, QED 0.61
Compound (SMILES): CCN(C(=O)C1=C(C(=O)NCc2ccc(C(=N)N)cc2)CCC1)c1cccc(OC)c1
InChIKey: OMEUHGVIAJADDY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 420.51, ALogP 3.13, HBA 4, HBD 3, PSA 108.51, QED 0.45
Compound (SMILES): CN(Cc1c[nH]c2nc(N)nc(N)c12)c1ccc(Cl)c(Cl)c1
InChIKey: DEJUCXRVXKXTCH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition against Dihydrofolate reductase in Pneumocystis carinii
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 337.21, ALogP 3.07, HBA 5, HBD 3, PSA 96.85, QED 0.68
Compound (SMILES): CN(Cc1c[nH]c2nc(N)nc(N)c12)c1cccc2ccccc12
InChIKey: VGMMWZWEERBTOC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition against Dihydrofolate reductase in rat liver
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 318.38, ALogP 2.91, HBA 5, HBD 3, PSA 96.85, QED 0.54
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)c[nH]c2n1
InChIKey: NVNGVVOWLVRFNV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii (pc) Dihydrofolate reductase
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 427.42, ALogP 0.78, HBA 8, HBD 7, PSA 209.34, QED 0.25
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c2nc(O)sc12
InChIKey: CFSNGNNMGHLIPH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from homogenized bovine pituitary Dopamine receptor D2
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 294.42, ALogP 3.37, HBA 5, HBD 2, PSA 56.59, QED 0.82
Compound (SMILES): CN(C[C@H]1CC[C@H](CNc2nc(N)c3ccccc3n2)CC1)S(=O)(=O)c1cccc2ccccc12
InChIKey: YPEAKJIPKIYAEJ-MXVIHJGJSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 489.65, ALogP 4.9, HBA 6, HBD 2, PSA 101.21, QED 0.38
Compound (SMILES): CCN(C(=O)C1CCC=C1C(=O)NCc1ccc(C(=N)N)cc1)c1cccc(OC)c1
InChIKey: FFHJFWSSUJWFKR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 420.51, ALogP 2.98, HBA 4, HBD 3, PSA 108.51, QED 0.45
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccc(CN4CCOCC4)cc3)nc2-c2ccncc2)cc1
InChIKey: TZBLUZVIZYBHFL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 414.48, ALogP 4.78, HBA 4, HBD 1, PSA 54.04, QED 0.51
Compound (SMILES): NCCc1cccc2nc(O)sc12
InChIKey: GJMIYODXHMRHDN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from homogenized bovine pituitary Dopamine receptor D2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 194.26, ALogP 1.5, HBA 4, HBD 2, PSA 59.14, QED 0.76
Compound (SMILES): CCCN(CCC)CCc1cccc2nc(O)sc12
InChIKey: ZAHKGALZXMOXJH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from homogenized bovine pituitary Dopamine receptor D2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 278.42, ALogP 3.67, HBA 4, HBD 1, PSA 36.36, QED 0.84
Compound (SMILES): CCN(C(=O)C1=CCCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1C
InChIKey: BJJBFGZBMMQQPE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 418.54, ALogP 3.67, HBA 3, HBD 3, PSA 99.28, QED 0.47
Compound (SMILES): CCN(C(=O)C1CCC=C1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1F
InChIKey: QFAGIBPUQNRLBG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 408.48, ALogP 3.12, HBA 3, HBD 3, PSA 99.28, QED 0.48
Compound (SMILES): O=CNCc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: PKCDURKUHJWGQJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 372.4, ALogP 4.19, HBA 3, HBD 2, PSA 70.67, QED 0.5
Compound (SMILES): CSc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: ZPXPEKQMLOAPLT-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CS(=O)(=O)c1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1
InChIKey: HBLDNAVQCOHUEH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 393.44, ALogP 4.35, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1cc(OC)ccc1OC
InChIKey: XNMYWAOSBOAAQB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 450.54, ALogP 2.99, HBA 5, HBD 3, PSA 117.74, QED 0.4
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc4ccccc4c3)c[nH]c2n1
InChIKey: GVERFKPFPDSBRD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition against Dihydrofolate reductase in rat liver
Measurement: IC50 = 82900 nM (pChEMBL 4.079999923706055)
Descriptors: MW 321.41, ALogP 3.57, HBA 5, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): CCc1cccc(N(CC)C(=O)C2=CCCC2C(=O)NCc2ccc(C(=N)N)cc2)c1
InChIKey: LFWSICFYUTVJQG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 418.54, ALogP 3.54, HBA 3, HBD 3, PSA 99.28, QED 0.45
Compound (SMILES): Nc1nc(N)c2c(CSc3cccc4ccccc34)c[nH]c2n1
InChIKey: RVDHJIXZPBMVLP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition against Dihydrofolate reductase in Pneumocystis carinii
Measurement: IC50 = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 321.41, ALogP 3.57, HBA 5, HBD 3, PSA 93.61, QED 0.5
Compound (SMILES): Fc1ccc(-c2[nH]c(-c3ccccc3)nc2-c2ccncc2)cc1
InChIKey: AZBHFSLUTGHEPH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 315.35, ALogP 4.94, HBA 2, HBD 1, PSA 41.57, QED 0.58
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2=C(C(=O)NCCc3ccccc3)CCC2)cc1
InChIKey: RHUDLRFAAGWNEN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 390.49, ALogP 2.43, HBA 3, HBD 4, PSA 108.07, QED 0.41
Compound (SMILES): CCN(C(=O)C1=C(C(=O)NCc2ccc(C(=N)N)cc2)CCC1)c1cc(Cl)ccc1C
InChIKey: DUFXNSTYJDHYKJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 438.96, ALogP 4.08, HBA 3, HBD 3, PSA 99.28, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: SCVJGNCJNHIZPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 393.44, ALogP 4.35, HBA 4, HBD 1, PSA 75.71, QED 0.56
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: FMWMUCWMTIOHOR-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 448.55, ALogP 6.58, HBA 3, HBD 1, PSA 44.81, QED 0.31
Compound (SMILES): Nc1nc(N)c2c(CNc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)coc2n1
InChIKey: ACXZKUHGYNILFP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration for DHFR in recombinant human
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 428.41, ALogP 1.05, HBA 9, HBD 6, PSA 206.69, QED 0.28
Compound (SMILES): COC(=O)/C=C/c1ccc2c(c1)OCO2
InChIKey: WPNYKVVEDMUXTO-HWKANZROSA-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 = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 206.2, ALogP 1.6, HBA 4, HBD 0, PSA 44.76, QED 0.54
Compound (SMILES): COc1ccc(OC)c(NCc2c[nH]c3nc(N)nc(N)c23)c1
InChIKey: WRDZGBNCNLAYJY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii (pc) Dihydrofolate reductase
Measurement: IC50 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 314.35, ALogP 1.75, HBA 7, HBD 4, PSA 124.1, QED 0.57
Compound (SMILES): CCN(C(=O)C1=C(C(=O)NCc2ccc(C(=N)N)cc2)CCC1)c1ccccc1C
InChIKey: WOYJQAXPOSGEKT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 404.51, ALogP 3.43, HBA 3, HBD 3, PSA 99.28, QED 0.49
Compound (SMILES): Cc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: NWPLLWWBPPYCDY-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 326.4, ALogP 5.43, HBA 4, HBD 2, PSA 49.84, QED 0.53
Compound (SMILES): C[S+]([O-])c1cccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)c1
InChIKey: RWCZEVLEBFONQN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): CSc1sc(-c2ccncc2)c2c1C(=O)CC(C)(C)C2
InChIKey: HLRBYKMPMSUTAX-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2cccnc2)c2c1C(=O)CC(C)(C)C2
InChIKey: IYEJMUDDGFBLEF-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1sc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: ZZTJJGWSKYVZIG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.75
Compound (SMILES): CSc1ccccc1-c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: WEIMNUYTUJXDSU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 361.45, ALogP 5.67, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): C[S+]([O-])c1ccccc1-c1nc(-c2ccc(F)cc2)c(-c2ccncc2)[nH]1
InChIKey: ITRSTUNWYQNBEQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 377.44, ALogP 4.68, HBA 3, HBD 1, PSA 64.63, QED 0.53
Compound (SMILES): Oc1ccc(C2CNCCc3c2cc(O)c(O)c3Cl)cc1
InChIKey: TVURRHSHRRELCG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 in rat striatal membranes using [3H]SCH-23390
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 305.76, ALogP 2.73, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): NCCc1ccc(O)c2c1CC(=O)N2
InChIKey: ZAHNXSYMXOCYFR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Displacement of [3H]spiroperidol from homogenized bovine pituitary Dopamine receptor D2
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 192.22, ALogP 0.39, HBA 3, HBD 3, PSA 75.35, QED 0.59
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2=C(C(=O)NC3CCCCC3)CCC2)cc1
InChIKey: MNIWDISRJPPDGU-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 368.48, ALogP 2.52, HBA 3, HBD 4, PSA 108.07, QED 0.46
Compound (SMILES): O=C(NO)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: HTMKEWXQHFYDHD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 374.38, ALogP 4.06, HBA 4, HBD 3, PSA 90.9, QED 0.37
Compound (SMILES): N#CNC(=N)Cc1ccc(-c2nc(-c3ccncc3)c(-c3ccc(F)cc3)[nH]2)cc1
InChIKey: NSYZFNNALDBTTO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 396.43, ALogP 4.54, HBA 4, HBD 3, PSA 101.24, QED 0.2
Compound (SMILES): CS(=O)(=O)NCc1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: WSUBCBYLZJAGHN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 422.49, ALogP 3.99, HBA 4, HBD 2, PSA 87.74, QED 0.49
Compound (SMILES): Clc1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: KNJJWUKAHVBYCZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 346.82, ALogP 5.77, HBA 4, HBD 2, PSA 49.84, QED 0.49
Compound (SMILES): CCCCN(CCCC)CCCNc1nc(Nc2cccc(C(F)(F)F)c2)c2ccccc2n1
InChIKey: GHCWPKGALCSVHZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Compound was tested for its affinity to bind with Neuropeptide Y receptor type 5
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 473.59, ALogP 7.1, HBA 5, HBD 2, PSA 53.08, QED 0.26
Compound (SMILES): c1ccc(Nc2nc(Nc3ccccc3)c3ccccc3n2)cc1
InChIKey: VNPWQZPLOBAPPO-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition by fluorometry
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.38, ALogP 5.12, HBA 4, HBD 2, PSA 49.84, QED 0.55
Compound (SMILES): CC1(C)CC(=O)c2c(SCCO)sc(-c3cc[nH]n3)c2C1
InChIKey: ASUXILMTDDVWPD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]- Ro 15-1788 binding from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 322.46, ALogP 3.38, HBA 5, HBD 2, PSA 65.98, QED 0.85
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2CCCC=C2C(=O)N2CCCCC2)cc1
InChIKey: FLBLJJYXOCGREY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 368.48, ALogP 2.33, HBA 3, HBD 3, PSA 99.28, QED 0.55
Compound (SMILES): Nc1nc(N)c2c(CNc3cc(Cl)c(Cl)c(Cl)c3)coc2n1
InChIKey: UECLOOWSSNULBP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory concentration for DHFR in recombinant human
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 358.62, ALogP 3.96, HBA 6, HBD 3, PSA 102.99, QED 0.61
Compound (SMILES): CSc1ccc(-c2nc(-c3cccc(NC(C)=O)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: RAYMZLRCGJSAFH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 400.51, ALogP 5.49, HBA 4, HBD 2, PSA 70.67, QED 0.43
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2c[nH]c3nc(N)nc(N)c23)c1
InChIKey: JSLWFRFGAYXGRR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition against Dihydrofolate reductase in Pneumocystis carinii
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 328.38, ALogP 1.78, HBA 7, HBD 3, PSA 115.31, QED 0.65
Compound (SMILES): Nc1nc(N)c2c(CSc3ccc(Cl)c(Cl)c3)c[nH]c2n1
InChIKey: VHDZNWUGIADNIP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition against Dihydrofolate reductase in Pneumocystis carinii
Measurement: IC50 = 58500 nM (pChEMBL 4.230000019073486)
Descriptors: MW 340.24, ALogP 3.72, HBA 5, HBD 3, PSA 93.61, QED 0.63
Compound (SMILES): COc1ccc(SCc2c[nH]c3nc(N)nc(N)c23)cc1OC
InChIKey: GMMNRNFBCUQMFF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition against Dihydrofolate reductase in Pneumocystis carinii
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 331.4, ALogP 2.43, HBA 7, HBD 3, PSA 112.07, QED 0.62
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3ccc4ccccc4c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: IJEKVOJHPYSPSL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 409.51, ALogP 5.7, HBA 3, HBD 1, PSA 64.63, QED 0.39
Compound (SMILES): CCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: BPJXSLLUNRTWHM-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 integrase by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.24, ALogP 2.06, HBA 4, HBD 2, PSA 66.76, QED 0.46
Compound (SMILES): CCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: WDKYDMULARNCIS-GQCTYLIASA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: In vitro inhibitory activity against HIV-1 integrase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 208.21, ALogP 1.67, HBA 4, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): CCCN(CCC)CCc1cccc2c1CC(=O)N2
InChIKey: UHSKFQJFRQCDBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 by displacement of [3H]U-86170.
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 260.38, ALogP 2.85, HBA 2, HBD 1, PSA 32.34, QED 0.82
Compound (SMILES): COC(=O)c1ccc(-c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GUZODAKISVJZOY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards human glucagon receptor in absence of Mg2+ expressed as IC50
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 373.39, ALogP 4.73, HBA 4, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): NCCCCNc1nc(N)c2cc(-c3ccccc3)ccc2n1
InChIKey: FZADLAUOXIWBDU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Compound was tested for its affinity to bind with Neuropeptide Y receptor type 5
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 307.4, ALogP 3.03, HBA 5, HBD 3, PSA 89.85, QED 0.61
Compound (SMILES): Nc1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
InChIKey: UULIGRNKXHCLQN-WGSAOQKQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against mutated constitutively activated human Melanin concentrating hormone receptor 1 (CA-MCH-R1) stably expressed in HEK293 cells using [125I](Phe13, Tyr19) MCH
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 475.62, ALogP 4.56, HBA 6, HBD 3, PSA 110, QED 0.36
Compound (SMILES): O=P(O)(O)O[C@@H]1CC[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C1
InChIKey: RBNXFLOHCIXXBR-HSUXUTPPSA-N
Target: Inositol 1,4,5-trisphosphate-gated calcium channel ITPR3 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WN95
Assay: Binding affinity against Inositol 1,4,5-trisphosphate receptor on bovine adrenal cortex microsomes.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 372.1, ALogP -0.4, HBA 6, HBD 6, PSA 200.28, QED 0.33
Compound (SMILES): O=S(=O)(Nc1cccc(OCc2ccc3ccccc3n2)c1)C(F)(F)F
InChIKey: GOHUJGMYCZDYDF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Concentration for 50% inhibition of A-23187-stimulated radiolabeled 5-HETE and TXB2 synthesis by PMN 5-lipoxygenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 382.36, ALogP 4.08, HBA 4, HBD 1, PSA 68.29, QED 0.72
Compound (SMILES): COc1cc(C(C)=O)ccc1OCCCN1CCC(C(O)(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: QFUKWQQHSSRPQM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Inhibitory activity against Tritiated [3H]- mepyramine binding to histamine H1 receptor in guinea pig cerebral cortex
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 509.59, ALogP 5.59, HBA 5, HBD 1, PSA 59, QED 0.29
Compound (SMILES): CNC[C@H]1CC[C@H](Nc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1
InChIKey: PGUXSGHELWFCGO-RZDIXWSQSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 395.94, ALogP 5.22, HBA 5, HBD 3, PSA 61.87, QED 0.53
Compound (SMILES): O=C(NC[C@H]1CC[C@H](Nc2nc(Nc3ccc(Cl)cc3)c3ccccc3n2)CC1)c1ccccc1
InChIKey: CLCJIOHLVNMHAU-UILWBTOOSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 486.02, ALogP 6.43, HBA 5, HBD 3, PSA 78.94, QED 0.28
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC(C)N1CC[C@H]2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: RGSSXFUDGRJQJF-JGPUBYRCSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 361.61, ALogP 5.97, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: KKIJXZYEIUZUKF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 390.49, ALogP 2.98, HBA 3, HBD 3, PSA 99.28, QED 0.5
Compound (SMILES): CC1=CC(=O)c2ccccc2C1=O
InChIKey: MJVAVZPDRWSRRC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30304
Assay: Inhibition of recombinant Cdc25A (unknown origin) using OMFP as substrate measured every 30 sec for 10 mins by fluorometric assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 172.18, ALogP 2.01, HBA 2, HBD 0, PSA 34.14, QED 0.6
Compound (SMILES): CN1CCN(CCC(=O)Nc2cc(Br)ccc2Sc2cccc(NC(=O)CCCCCC(=O)OCC3=C(Br)C(=O)c4ccccc4C3=O)c2)CC1
InChIKey: FBQZJDRCLCJVGD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 840.63, ALogP 7.34, HBA 9, HBD 2, PSA 125.12, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCNC(=O)CCCC(=O)Nc1cccc(Sc2ccc(Br)cc2NC(=O)CCN2CCN(C)CC2)c1
InChIKey: OGIGCIAFFAYZIG-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 > 60000 nM (pChEMBL 4.2220001220703125)
Descriptors: MW 786.97, ALogP 9.88, HBA 6, HBD 3, PSA 93.78, QED 0.08
Compound (SMILES): Nc1nc(N)c2c(CNc3cccc4ccccc34)c[nH]c2n1
InChIKey: FPSHHFWSBQSORT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver Dihydrofolate reductase
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 304.36, ALogP 2.89, HBA 5, HBD 4, PSA 105.64, QED 0.47
Compound (SMILES): C[S+]([O-])c1ccc(-c2nc(-c3cccc(Cl)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VRIGIOQKSXUBLJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory activity against interleukin-1 (IL-1) synthesis, using intact human monocytes
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 393.9, ALogP 5.2, HBA 3, HBD 1, PSA 64.63, QED 0.48
Compound (SMILES): CCN(C(=O)C1=CCCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1ccccc1
InChIKey: ZZRITVPPHKKWMK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 404.51, ALogP 3.37, HBA 3, HBD 3, PSA 99.28, QED 0.49
Compound (SMILES): CC(C)CCCC(C)CCCC(C)N1CCC(C(C)CO)CC1
InChIKey: CCOUQBSRJCGJNY-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 325.58, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.55
Compound (SMILES): N=C(N)c1ccc(CNC(=O)C2CCC=C2C(=O)N2CCCCC2)cc1
InChIKey: RZIPCVBTKMXUKV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 354.45, ALogP 1.94, HBA 3, HBD 3, PSA 99.28, QED 0.56
Compound (SMILES): CCN(C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1)c1cc(Cl)ccc1C
InChIKey: BOAPQIZSLVJDEB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 438.96, ALogP 3.94, HBA 3, HBD 3, PSA 99.28, QED 0.45
Compound (SMILES): CCCCCCCCCCCCN1CCCC(O)C1
InChIKey: QXVKGKUPQPASMQ-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibitory concentration against purified rat liver Oxidosqualene cyclase (OSC)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 269.47, ALogP 4.36, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@H](Nc3nc(Nc4ccccc4)c4ccccc4n3)CC2)cc1
InChIKey: UHSFNUFHYHFNJG-AFARHQOCSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 501.66, ALogP 5.63, HBA 6, HBD 3, PSA 96.01, QED 0.29
Compound (SMILES): CC1=NN(c2ccc(C(=O)NCCCNC(=O)C(Cc3ccc(OP(=O)(O)O)cc3)NC(=O)Cc3cc(=O)oc4cc(O)ccc34)cc2)C(=O)C1
InChIKey: VICLOKRHVIVFIO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck SH2-domain in ELISA
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 719.64, ALogP 2.29, HBA 10, HBD 6, PSA 237.17, QED 0.06
Compound (SMILES): CC(=O)NCCCNC(=O)C(Cc1ccc(OP(=O)(O)O)cc1)NC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: XZTQIDOGHKALSB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck SH2-domain in ELISA
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 561.48, ALogP 0.88, HBA 8, HBD 6, PSA 204.5, QED 0.1
Compound (SMILES): CN1CCN(CCC(=O)Nc2ccccc2Sc2cccc(NC(=O)CCCCCC(=O)Nc3cccc(Sc4ccccc4N)c3)c2)CC1
InChIKey: VWJBBKPEYUUTPI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of trypanothione reductase from Trypanosoma cruzi, in the presence 57 uM of trypanothione T(SH)2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 710.97, ALogP 7.67, HBA 8, HBD 4, PSA 119.8, QED 0.07
Compound (SMILES): Nc1nc(NCCC2CCN(S(=O)(=O)c3cccc4ccccc34)CC2)nc2ccccc12
InChIKey: IXNQULBUUMTFHC-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 461.59, ALogP 4.27, HBA 6, HBD 2, PSA 101.21, QED 0.44
Compound (SMILES): CCc1cccc(N(C(=O)C2=CCCC2C(=O)NCc2ccc(C(=N)N)cc2)C2CCCCC2)c1
InChIKey: NPNQPPRMCPAPTN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 472.63, ALogP 4.85, HBA 3, HBD 3, PSA 99.28, QED 0.38
Compound (SMILES): Cc1ccccc1N(CC(=O)O)C(=O)C1=CCCC1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: LQGQHOBDTOSDPM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibitory concentration of compound against human thrombin
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 434.5, ALogP 2.35, HBA 4, HBD 4, PSA 136.58, QED 0.37
Compound (SMILES): Nc1nc(NCc2ccc(CNS(=O)(=O)c3cccc4ccccc34)cc2)nc2ccccc12
InChIKey: BQPOIGDBRGRIAO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 469.57, ALogP 4.46, HBA 6, HBD 3, PSA 110, QED 0.32
Compound (SMILES): Nc1nc(NCC2CCCC(CNS(=O)(=O)c3cccc4ccccc34)C2)nc2ccccc12
InChIKey: QJUVXCBSHSNNFD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Antagonistic activity against neuropeptide Y receptor type 5 subtype stably expressed in LM(tk-)cells
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 475.62, ALogP 4.56, HBA 6, HBD 3, PSA 110, QED 0.36