lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JOKZNFFZUNYVMR-GOSISDBHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 465, ALogP 3.27, HBA 6, HBD 2, PSA 99.99, QED 0.68
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha2-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Nicotinic acetylcholine receptor alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha2-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCC2CC3=CC=CC3C2=O)CC1
InChIKey: ORQWPBKZZWESRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 353.44, ALogP 3.81, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccccc32)CC1
InChIKey: BWXXICDWJZUZDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Kinetic inhibition constant evaluated by measuring serotonergic activity
Measurement: Ki = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 336.44, ALogP 3.19, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): N=C(N)Nc1ncc(Cl)c2ccc(-c3ccc(C(=O)O)cc3)cc12
InChIKey: WJJVJBCQLLNWNM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 340.77, ALogP 3.56, HBA 3, HBD 4, PSA 112.09, QED 0.43
Compound (SMILES): CCC(CC)Oc1cccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)c1
InChIKey: RSQBDFOKCMYLMX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 375.47, ALogP 4.94, HBA 3, HBD 3, PSA 88.2, QED 0.4
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2ccc3cc(C(=N)N)ccc3c2)c1
InChIKey: RNMLDMHQKBIMRF-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 347.42, ALogP 4.16, HBA 3, HBD 3, PSA 88.2, QED 0.48
Compound (SMILES): O=C(CCCN1CCN(CCC2CCc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: AWPTVVFLXLCOBI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in rat thoracic aorta
Measurement: Kd = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 428.57, ALogP 4.3, HBA 5, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): C[N+]1(CCC(=O)Nc2ccc(NC(=O)CC[N+]3(C)CCCCC3)c3c2C(=O)c2ccccc2C3=O)CCCCC1.[I-].[I-]
InChIKey: WPLYPPLVGIUYRH-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 546.71, ALogP 4.38, HBA 4, HBD 2, PSA 92.34, QED 0.41
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(C#N)c3)c2cc1OC
InChIKey: CCECSDRSBLPTHW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 14125.38 nM (pChEMBL 4.849999904632568)
Descriptors: MW 330.35, ALogP 3.74, HBA 6, HBD 1, PSA 90.96, QED 0.78
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OC
InChIKey: CQKFTSMPIIYOBX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Binding affinity to wild-type human partial length EGFR (R669 to V1011 residues) expressed in bacterial expression system by Kinomescan method
Measurement: Kd = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 384.23, ALogP 4.63, HBA 5, HBD 1, PSA 67.17, QED 0.71
Compound (SMILES): Cc1ccc(CS(=O)(=O)Nc2ccc(C)n(CC(=O)NC3CCc4nc(N)sc4C3)c2=O)cc1
InChIKey: FFVKUGPFMIACQH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 501.63, ALogP 2.12, HBA 8, HBD 3, PSA 136.18, QED 0.45
Compound (SMILES): NCCc1cnc(N)s1
InChIKey: LZHGBLUAJMICBZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Compound is evaluated for histamine H2 receptor agonistic activity in guinea pig cerebral cortex using [3H]tiotidine as radioligand
Measurement: Kd = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 143.22, ALogP 0.23, HBA 4, HBD 2, PSA 64.93, QED 0.62
Compound (SMILES): COc1ccc(C(=O)O)cc1-c1ccc2c(Cl)cnc(N=C(N)N)c2c1
InChIKey: YUXNQMBHQSETEY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 370.8, ALogP 3.17, HBA 4, HBD 3, PSA 123.82, QED 0.48
Compound (SMILES): CCCOc1ccc(C(CC(N)=O)N2C(=O)c3ccccc3C2=O)cc1OCCC
InChIKey: XIMOSWSBTHUBTM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Inhibition of TNF-alpha production in LPS stimulated human PBMCs
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 410.47, ALogP 3.48, HBA 5, HBD 1, PSA 98.93, QED 0.6
Compound (SMILES): C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: GINBTQGVSPUJLE-ZDUSSCGKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 450.97, ALogP 2.77, HBA 6, HBD 2, PSA 99.99, QED 0.71
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)s2)CS1
InChIKey: WJWOJAKOSRCFKB-JTQLQIEISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 442.98, ALogP 2.69, HBA 7, HBD 2, PSA 99.99, QED 0.74
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: KAXNKZYLOMFBHO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 382.54, ALogP 6.43, HBA 3, HBD 2, PSA 49.69, QED 0.54
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(CCC(c2ccccc2)c2ccccc2)CC1
InChIKey: PDFCYCFNUWUGGU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against orphan FQ receptor
Measurement: Ki = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 439.52, ALogP 6.21, HBA 2, HBD 1, PSA 23.47, QED 0.49
Compound (SMILES): CC(C)C1CCC(N2CCC(O)(c3ccc(Cl)c(C(F)(F)F)c3)CC2)CC1
InChIKey: PWIKMHGXUXTIPG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against orphan FQ receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 403.92, ALogP 5.86, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): CC(C)C1CCC(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: CMHHIZVWSJGTOK-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against orphan FQ receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.47, ALogP 5.2, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCC1CCC(N2CCC(O)(c3cccc(C(F)(F)F)c3)CC2)CC1
InChIKey: XUNGUUJFDMFAKR-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against orphan FQ receptor
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 369.47, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): Fc1ccc2cc[nH]c2c1
InChIKey: YYFFEPUCAKVRJX-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at Luc-fused AhR (unknown origin) transcriptional activity expressed in human LS174T cells incubated for 4 hrs by luciferase reporter gene assay
Measurement: EC50 = 69600 nM (pChEMBL 4.159999847412109)
Descriptors: MW 135.14, ALogP 2.31, HBA 0, HBD 1, PSA 15.79, QED 0.57
Compound (SMILES): COCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OCOC
InChIKey: TUZMSVARIRHFNQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 444.29, ALogP 4.58, HBA 7, HBD 1, PSA 85.63, QED 0.51
Compound (SMILES): CCCC1=CC2Cc3nc4ccccc4c(N)c3C(C1)C2
InChIKey: BSQZXSONCHUAJX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of acetylcholinesterase (AChE)activity in bovine erythrocytes
Measurement: IC50 = 431 nM (pChEMBL 6.369999885559082)
Descriptors: MW 278.4, ALogP 4.59, HBA 2, HBD 1, PSA 38.91, QED 0.82
Compound (SMILES): CN(Cc1cc2ccccc2n1C)C(=O)c1ccccc1
InChIKey: OSHHQNITRNVSKO-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADPH] FabI (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q6GI75
Assay: Concentration required for the 50% inhibition of enoyl-ACP reductase from Staphylococcus aureus was determined.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.36, ALogP 3.45, HBA 2, HBD 0, PSA 25.24, QED 0.72
Compound (SMILES): CCCCCCCCCCCCC/C=C\C(O)C(CO)NC(=O)O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: LEBBDRXHHNYZIA-LDUWYPJVSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 505.65, ALogP 1.49, HBA 9, HBD 7, PSA 168.94, QED 0.11
Compound (SMILES): O=C(O)C(CS)Cc1ccc(Cl)cc1
InChIKey: OZIHWAMUKLHUKO-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Compound was evaluated for binding affinity against carboxypeptidase A (CPA), expressed as inhibitory constant (Ki)
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 230.72, ALogP 2.51, HBA 2, HBD 2, PSA 37.3, QED 0.78
Compound (SMILES): CCCCCc1cc(O)c2c(c1)OC(C)(C)c1ccc(CO)cc1-2
InChIKey: YDKZOUNVEIGJPO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki = 188.9 nM (pChEMBL 6.71999979019165)
Descriptors: MW 326.44, ALogP 4.91, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JXHAGXRDZALSLG-GFCCVEGCSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.95, ALogP 2.63, HBA 6, HBD 2, PSA 99.99, QED 0.75
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1
InChIKey: IIABJCHWKFZJBK-CYBMUJFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.51, ALogP 1.85, HBA 7, HBD 2, PSA 123.78, QED 0.75
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3cccc(OC4CCCC4)c3)ccc2c1
InChIKey: FWTQOPWAMQXIMI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity to human urokinase-type plasminogen activator (microPa).
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 373.46, ALogP 4.7, HBA 3, HBD 3, PSA 88.2, QED 0.45
Compound (SMILES): N=C(N)Nc1ncc(Cl)c2ccc(-c3cccc(C(=O)O)c3)cc12
InChIKey: UXNWIRHZMHGOCE-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of uPA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 340.77, ALogP 3.56, HBA 3, HBD 4, PSA 112.09, QED 0.43
Compound (SMILES): CCCCCCC(C)(C)c1cc(OC(C)=O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C(=O)O)CC21
InChIKey: NAPXWHRSAVXKIB-BPGUCPLFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity for Cannabinoid receptor 1 using African green monkey (COS-7) cells transfected with the cDNA of rat brain synaptosomal membrane preparations.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 442.6, ALogP 6.54, HBA 4, HBD 1, PSA 72.83, QED 0.28
Compound (SMILES): CCS(=O)(=O)Nc1cccc(C2CCNC2)c1
InChIKey: AMHWJNQMVQHMFJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 254.35, ALogP 1.53, HBA 3, HBD 2, PSA 58.2, QED 0.86
Compound (SMILES): CCS(=O)(=O)Nc1cccc(S(=O)(=O)c2c[nH]cn2)c1
InChIKey: NBKLEGRCBQUKCX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 315.38, ALogP 1, HBA 5, HBD 2, PSA 108.99, QED 0.86
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Sc2c[nH]cn2)c1
InChIKey: HZGSCIGEIICANA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor of rat submaxillary gland in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 283.38, ALogP 2.32, HBA 4, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): N#Cc1cnc2cc(O)c(O)cc2c1Nc1cccc(Br)c1
InChIKey: UMAUXDSUHUAKMF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 356.18, ALogP 4.02, HBA 5, HBD 3, PSA 89.17, QED 0.6
Compound (SMILES): CC(=O)N(C)Cc1cccc(C(=O)N(C)Cc2cc3ccccc3n2C)c1
InChIKey: RMNMNSNCWZYBEG-UHFFFAOYSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Enoyl-ACP reductase from Streptococcus pneumoniae
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.46, ALogP 3.43, HBA 3, HBD 0, PSA 45.55, QED 0.7
Compound (SMILES): N=C(N)NCCCc1c[nH]cn1
InChIKey: VKPJPAPCRZIUMA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in insect Sf9 cells co-expressing GsalphaS fusion protein assessed as gamma[32P]GTP binding by liquid scintillation counting
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 167.22, ALogP -0.17, HBA 2, HBD 4, PSA 90.58, QED 0.28
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C(F)(F)F)cc2)CS1
InChIKey: MYFWCGILTGDUAM-LBPRGKRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against the catalytic domain of the human matrix metalloprotease-1
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 470.5, ALogP 3, HBA 6, HBD 2, PSA 99.99, QED 0.7
Compound (SMILES): CC(c1ccccc1)C(CS)C(=O)O
InChIKey: VELDHFUARGRFNV-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Compound was evaluated for binding affinity against carboxypeptidase A (CPA), expressed as inhibitory constant (Ki)
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 210.3, ALogP 2.42, HBA 2, HBD 2, PSA 37.3, QED 0.75
Compound (SMILES): CCC(c1ccccc1)C(CS)C(=O)O
InChIKey: POZMELQZYXUDDD-UHFFFAOYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Compound was evaluated for binding affinity against carboxypeptidase A (CPA), expressed as inhibitory constant (Ki)
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 224.32, ALogP 2.81, HBA 2, HBD 2, PSA 37.3, QED 0.75
Compound (SMILES): N=C(N)Nc1ncc(Cl)c2ccc(-c3ccc4c(c3)OCO4)cc12
InChIKey: OHZKUBPASKSZOQ-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 340.77, ALogP 3.59, HBA 4, HBD 3, PSA 93.25, QED 0.49
Compound (SMILES): N#Cc1cccc(-c2ccc3c(Cl)cnc(NC(=N)N)c3c2)c1
InChIKey: LIVSZYCWGYAYML-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 321.77, ALogP 3.73, HBA 3, HBD 3, PSA 98.58, QED 0.49
Compound (SMILES): N#Cc1ccc(-c2ccc3c(Cl)cnc(NC(=N)N)c3c2)cc1
InChIKey: YNOJPIPIGASSNK-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibitory activity against human urokinase-type plasminogen activator was evaluated using S-2444 as substrate
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 321.77, ALogP 3.73, HBA 3, HBD 3, PSA 98.58, QED 0.49
Compound (SMILES): OC(COCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: QPVCARYMJPFDQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 403.52, ALogP 4.24, HBA 4, HBD 1, PSA 41.93, QED 0.67
Compound (SMILES): OC(CCc1ccccc1)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: VDHDMUDOZMDKBK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 387.52, ALogP 4.65, HBA 3, HBD 1, PSA 32.7, QED 0.69
Compound (SMILES): O[C@@H](COc1ccccc1F)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: KEVOVRYMDHRZOO-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 407.49, ALogP 4.24, HBA 4, HBD 1, PSA 41.93, QED 0.69
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1CC(=O)N[C@@H]1CCc2nc(N)sc2C1
InChIKey: JPFOGIQFWWYPMU-MRXNPFEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 505.6, ALogP 1.95, HBA 8, HBD 3, PSA 136.18, QED 0.45
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2cccc(C(F)(F)F)c2)c(=O)n1CC(=O)NC1CCc2nc(N)sc2C1
InChIKey: VTYFRTLPEJNIRF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 555.6, ALogP 2.83, HBA 8, HBD 3, PSA 136.18, QED 0.41
Compound (SMILES): CCOC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3ccccc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: FPHXOEUJYCDFQF-LAUBAEHRSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 491.57, ALogP 2.3, HBA 7, HBD 2, PSA 125.48, QED 0.45
Compound (SMILES): COc1cc2c(C#N)cnc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: KCTRDGYZIGFRDH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 70794.58 nM (pChEMBL 4.150000095367432)
Descriptors: MW 384.23, ALogP 4.63, HBA 5, HBD 1, PSA 67.17, QED 0.71
Compound (SMILES): N#Cc1cnc2cc3c(cc2c1Nc1cccc(Br)c1)OCCCO3
InChIKey: WGCFPJONRQWILN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 396.24, ALogP 4.77, HBA 5, HBD 1, PSA 67.17, QED 0.68
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: MBRSLMALLOBAEB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 520.62, ALogP 6.85, HBA 6, HBD 1, PSA 83.45, QED 0.25
Compound (SMILES): CCCc1cc(Oc2ccc(F)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: BGISIBTWPYOJAU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 508.59, ALogP 6.98, HBA 5, HBD 1, PSA 74.22, QED 0.27
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(Br)c(C)c3)c2cc1OC
InChIKey: MXOPSZOIOVSYKI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 398.26, ALogP 4.94, HBA 5, HBD 1, PSA 67.17, QED 0.67
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)CCC(C)(C(=O)O)O2
InChIKey: RPSODICFAFEDQP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 490.6, ALogP 6.84, HBA 5, HBD 1, PSA 74.22, QED 0.28
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cccnc3C)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: HEJQAFMDGAOYSZ-MGPUTAFESA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 462.53, ALogP 1.08, HBA 7, HBD 2, PSA 129.14, QED 0.49
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccc(F)cc2)CC1
InChIKey: DUUJPLJVPGJYKB-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki = 692 nM (pChEMBL 6.159999847412109)
Descriptors: MW 353.36, ALogP 4.33, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): OC1(c2cccc(C(F)(F)F)c2)CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: HWOIWHXNVMDIFY-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 385.43, ALogP 5.34, HBA 2, HBD 1, PSA 23.47, QED 0.66
Compound (SMILES): OC(COc1ccc(F)c2c1OCCC2)CN1CCC2(CC1)OCc1c2ccc2ccccc12
InChIKey: NSNNZSICHPTFIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 463.55, ALogP 4.57, HBA 5, HBD 1, PSA 51.16, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CC(C)C)[C@H](C(C)C)N(O)C=O)C(=O)Nc1ccccn1
InChIKey: SMZPWUUYPYYHIV-LYKJFQGKSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.55, ALogP 3.09, HBA 5, HBD 3, PSA 111.63, QED 0.27
Compound (SMILES): Cc1ccccc1COc1ccc(S(=O)(=O)N2CCN(C(=O)NC(C)C)[C@@H](C)[C@@H]2C(=O)NO)cc1
InChIKey: GCDCQOTVUSLXRJ-PGRDOPGGSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of human recombinant tumor necrosis factor-alpha converting enzyme.
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 504.61, ALogP 2.26, HBA 6, HBD 3, PSA 128.28, QED 0.39
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccccc2)c(=O)n1CC(=O)NC1CCc2c(sc(=N)n2N)C1
InChIKey: YWQMIKJRSHQJDI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 502.62, ALogP 0.83, HBA 9, HBD 4, PSA 152.07, QED 0.35
Compound (SMILES): N#Cc1cnc2cc3c(cc2c1Nc1cccc(Br)c1)OCO3
InChIKey: AVKRWJGYHFZIQI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 368.19, ALogP 4.34, HBA 5, HBD 1, PSA 67.17, QED 0.73
Compound (SMILES): CCCc1cc(Oc2ccc(Cl)cc2)ccc1OCCCOc1ccc2c(c1)OC(CC)(C(=O)O)CC2
InChIKey: WSUVCCOJPKQXFY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 525.04, ALogP 7.49, HBA 5, HBD 1, PSA 74.22, QED 0.25
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C)[C@H](O)C(=O)NO
InChIKey: QVHQLFLTQMCYLJ-MDASCCDHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 417.51, ALogP 2.41, HBA 5, HBD 5, PSA 131.52, QED 0.26
Compound (SMILES): C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C
InChIKey: AAPPTEGQHHRRCP-NJNPRVFISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against matrix metalloprotease 1 isolated from the culture medium of human skin fibroblasts induced with PMA
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 441.57, ALogP 4.24, HBA 4, HBD 4, PSA 111.29, QED 0.19
Compound (SMILES): CC(=O)N1CCN(S(=O)(=O)c2ccc(OCc3cncc4ccccc34)cc2)[C@@H](C(=O)NO)[C@@H]1C
InChIKey: GIJWOCNEPGCMND-QMHKHESXSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of Tumor necrosis factor-alpha (TNF-alpha) release in human whole blood
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 498.56, ALogP 1.93, HBA 7, HBD 2, PSA 129.14, QED 0.39
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(Cc2ccc3ccccc3c2)CC1
InChIKey: ZNWWFIQDEPGZND-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 419.87, ALogP 6, HBA 2, HBD 1, PSA 23.47, QED 0.56
Compound (SMILES): O=C1CCc2c(F)ccc(OCC(O)CN3CCC4(CC3)OCc3c4ccc4ccccc34)c21
InChIKey: ZAPJYPXIPRXXNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 461.53, ALogP 4.37, HBA 5, HBD 1, PSA 59, QED 0.61
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1CC(=O)N[C@H]1CCc2nc(N)sc2C1
InChIKey: JPFOGIQFWWYPMU-INIZCTEOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 505.6, ALogP 1.95, HBA 8, HBD 3, PSA 136.18, QED 0.45
Compound (SMILES): CO[C@@]12CCC(=O)CC13CCN(CC1CC1)[C@@H]2Cc1cccc(OCc2ccccc2)c13
InChIKey: KAAZUTVTPBFNBZ-LWOXTOHASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity determined by displacing [3H]DAMGO from Opioid receptor mu 1 in rat brain membranes
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 431.58, ALogP 4.68, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CO[C@@]12CCC(=O)CC13CCN(CC1CC1)[C@@H]2Cc1cccc(OCCCc2ccccc2)c13
InChIKey: OBULLBFJGRCFDN-RUNCHOGJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity determined by displacing [3H]DAMGO from Opioid receptor mu 1 in rat brain membranes
Measurement: Ki = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 459.63, ALogP 5.11, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): Cc1ccc(NS(=O)(=O)Cc2ccc(F)cc2)c(=O)n1CC(=O)NC1CCc2c(sc(=N)n2N)C1
InChIKey: UKAUMXJAEWTQAA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro inhibition of human thrombin.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 520.61, ALogP 0.97, HBA 9, HBD 4, PSA 152.07, QED 0.34
Compound (SMILES): CCCCOc1cccc2c1C13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: ONTSMVMHZIYPME-HADLQSQHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity determined by displacing [3H]DAMGO from Opioid receptor mu 1 in rat brain membranes
Measurement: Ki = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 397.56, ALogP 4.28, HBA 4, HBD 0, PSA 38.77, QED 0.64
Compound (SMILES): CCCCOc1cccc2c1C13CCN(CC4CC4)[C@H](C2)[C@]1(OCCCc1ccccc1)CCC(=O)C3
InChIKey: SBGANKOPOAKMKT-PVJGKJCLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity determined by displacing [3H]DAMGO from Opioid receptor mu 1 in rat brain membranes
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 501.71, ALogP 6.28, HBA 4, HBD 0, PSA 38.77, QED 0.34
Compound (SMILES): O=C1CC[C@@]2(OCCCc3ccccc3)[C@H]3Cc4cccc(O)c4C2(CCN3CC2CC2)C1
InChIKey: IWZLUXJMEHSPFL-OIKXHLBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity determined by displacing [3H]DAMGO from Opioid receptor mu 1 in rat brain membranes
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 445.6, ALogP 4.81, HBA 4, HBD 1, PSA 49.77, QED 0.62
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: MHFRGQHAERHWKZ-HHHXNRCGSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 523.74, ALogP 6.49, HBA 6, HBD 0, PSA 77.05, QED 0.07
Compound (SMILES): COc1ccccc1C1=C(c2cn(CCCO)c3ncccc23)C(=O)NC1=O
InChIKey: PDZRGSNSFAAGRB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 377.4, ALogP 1.99, HBA 6, HBD 2, PSA 93.45, QED 0.64
Compound (SMILES): O=C(O)c1oc2ccccc2c(=O)c1O
InChIKey: IUKHRRJJZYWSMG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency of compound in presence of Mg2+ ion against NS5B HCV polymerase
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 206.15, ALogP 1.2, HBA 4, HBD 2, PSA 87.74, QED 0.73
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3cccc(Br)c3)c2cc1OC
InChIKey: WCNVEOXERDZIOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition autophosphorylation of EGFR in human DiFi cells after 2 hrs by ELISA
Measurement: IC50 = 21379.62 nM (pChEMBL 4.670000076293945)
Descriptors: MW 398.26, ALogP 5.02, HBA 5, HBD 1, PSA 67.17, QED 0.65
Compound (SMILES): c1ccc(CCCCN2CCC3(CC2)OCc2c3ccc3ccccc23)cc1
InChIKey: UNBQZPWOJXNGJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of specific [3H]- 5-HT binding to cloned human 5-hydroxytryptamine 1A receptor stably expressed in HeLa cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 371.52, ALogP 5.68, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@H](COC1CC(OS(=O)(=O)[O-])C(O)C(CO)O1)NC(=O)CCCCCCCCCCCCCCC.[Na+]
InChIKey: RNPISDYVXHYAMW-XAJOPQOSSA-M
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: In vitro inhibitory concentration against Selectin P in a cell-free binding assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 764.12, ALogP 8.24, HBA 9, HBD 5, PSA 171.85, QED 0.02
Compound (SMILES): CN(C)CC(O)COc1cccc2[nH]ccc12
InChIKey: BTFVABIGYWRRHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibition constant against 5-hydroxytryptamine 1A receptor
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 234.3, ALogP 1.47, HBA 3, HBD 2, PSA 48.49, QED 0.82
Compound (SMILES): O=C(COCc1ccccc1)N1CCC(O)(c2ccc(Br)cc2)CC1
InChIKey: GWSVOWWCECWFJG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 404.3, ALogP 3.48, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): CC(=O)O.O=C(CCN1CCN(CCO)CC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCN(CCO)CC3)cc1C2=O
InChIKey: YRGPCSWJUFIMMJ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 606.72, ALogP 0.34, HBA 10, HBD 4, PSA 145.76, QED 0.23
Compound (SMILES): CC(=O)O.O=C(CCN1CCOCC1)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CCN3CCOCC3)cc1C2=O
InChIKey: MLUDFGBKRHMFLF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 520.59, ALogP 1.78, HBA 8, HBD 2, PSA 117.28, QED 0.46
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1ccc(F)cc1Cl
InChIKey: KAPPJOWDTJANRE-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 399.81, ALogP 2.78, HBA 5, HBD 2, PSA 84.22, QED 0.65
Compound (SMILES): CC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: LNHVXGYUBBGCLW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 468.93, ALogP 6.15, HBA 5, HBD 1, PSA 74.22, QED 0.38
Compound (SMILES): CCC1(C(=O)O)CCc2ccc(OCCCOc3ccc(Oc4ccccc4)cc3Cl)cc2O1
InChIKey: XRGYPAWUPAPTQZ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.96, ALogP 6.54, HBA 5, HBD 1, PSA 74.22, QED 0.33
Compound (SMILES): O=C1NC(=O)C(c2cn(CCCO)c3ncccc23)=C1c1cccc2ccccc12
InChIKey: RLESTJQOEHIBLM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 397.43, ALogP 3.14, HBA 5, HBD 2, PSA 84.22, QED 0.51
Compound (SMILES): OC1(c2ccc(Cl)c(C(F)(F)F)c2)CCN(Cc2ccc(F)cc2)CC1
InChIKey: XBKCYKJENSQQQL-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 387.8, ALogP 4.98, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): OC1(c2ccc(Cl)cc2)CCN(CC2CCCCCCC2)CC1
InChIKey: AMDBWPUYNXJYJF-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Antagonistic activity against orphan FQ receptor
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 335.92, ALogP 4.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)CCC(C(=O)O)O2
InChIKey: DISPMSFQNOPWJO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 462.54, ALogP 6.06, HBA 5, HBD 1, PSA 74.22, QED 0.35
Compound (SMILES): N#CC1(c2ccccc2)CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: VIMOYODZPQZREG-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Binding affinity against human orphanin FQ receptor expressed in recombinant HEK 293 cells
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 345.27, ALogP 5.05, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc2c(c1)CCC(C(=O)O)O2
InChIKey: GUMUZBIUUNEBAM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.3
Compound (SMILES): C[N+](C)(C)CCC(=O)Nc1ccc2c(c1)C(=O)c1ccc(NC(=O)CC[N+](C)(C)C)cc1C2=O.[I-].[I-]
InChIKey: AJROAWPPFNRFMG-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity
Measurement: IC50 = 17300 nM (pChEMBL 4.760000228881836)
Descriptors: MW 466.58, ALogP 2.53, HBA 4, HBD 2, PSA 92.34, QED 0.5
Compound (SMILES): CCCCCCCC/C=C1/CC(CO)(COC(=O)Cc2ccccc2)OC1=O
InChIKey: NVDNKALVXGGYJL-ZHZULCJRSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 388.5, ALogP 4.13, HBA 5, HBD 1, PSA 72.83, QED 0.33
Compound (SMILES): O=C1OC(CO)(COC(=O)c2ccc(-c3ccccc3)cc2)C/C1=C/c1ccc(-c2ccccc2)cc1
InChIKey: JBETWSLHPCSOPT-CEUNXORHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [20-3H]phorbol-12,13-dibutyrate (PDBu) from a recombinant protein kinase C alpha with phosphatidylserine
Measurement: Ki = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 490.56, ALogP 5.94, HBA 5, HBD 1, PSA 72.83, QED 0.26
Compound (SMILES): CCn1cc(C2=C(c3cn(CCCO)c4ncccc34)C(=O)NC2=O)c2cccnc21
InChIKey: ZBUHFSOGWXBHEF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against rabbit glycogen synthase kinase-3 beta using protein phosphatase inhibitor-2 as substrate
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 415.45, ALogP 2.36, HBA 7, HBD 2, PSA 102.04, QED 0.47
Compound (SMILES): CCOCc1cc(=O)c(O)c(C(=O)O)o1
InChIKey: BYYSOMNIVKVLDR-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency against NS5B HCV polymerase
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 214.17, ALogP 0.58, HBA 5, HBD 2, PSA 96.97, QED 0.76
Compound (SMILES): O=C(O)c1oc(COCc2ccccc2)cc(=O)c1O
InChIKey: FKGNSGHFGCWJNA-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency against NS5B HCV polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.24, ALogP 1.76, HBA 5, HBD 2, PSA 96.97, QED 0.86
Compound (SMILES): CC(C)(C)OC(=O)c1cc(=O)c(O)c(C(=O)O)o1
InChIKey: QEZDDRLJHCUDSG-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency against NS5B HCV polymerase
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 256.21, ALogP 1, HBA 6, HBD 2, PSA 114.04, QED 0.76
Compound (SMILES): CCOC(=O)c1cc(=O)c(O)co1
InChIKey: MBSTYAYGWHEPPL-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency against NS5B HCV polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 184.15, ALogP 0.52, HBA 5, HBD 1, PSA 76.74, QED 0.68
Compound (SMILES): O=C(O)c1cc(=O)c(O)c(C(=O)O)o1
InChIKey: ZEGRKMXCOCRTCS-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency against NS5B HCV polymerase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 200.1, ALogP -0.26, HBA 5, HBD 3, PSA 125.04, QED 0.6
Compound (SMILES): CCOC(=O)c1cc(=O)c(O)c(C(=O)O)o1
InChIKey: MEUFIPDIZUSGJE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory potency against NS5B HCV polymerase
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 228.16, ALogP 0.22, HBA 6, HBD 2, PSA 114.04, QED 0.71
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc2c(c1)CCC(C)(C(=O)O)O2
InChIKey: ZCMGKKCGIMLNEL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity for human peroxisome proliferator activated receptor alpha using scintillation proximity assay (SPA)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 476.57, ALogP 6.45, HBA 5, HBD 1, PSA 74.22, QED 0.32
Compound (SMILES): COc1cccc2c1CCCC2NC(=O)CN1CCN(c2ccccc2)CC1
InChIKey: ZFSPQLXKVJSAMN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 379.5, ALogP 3.01, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CCN(C)C2CCCc3c(OC)cccc32)CC1
InChIKey: HLQOTKYQYOTGSD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 409.57, ALogP 3.84, HBA 5, HBD 0, PSA 28.18, QED 0.69
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(N)cc3)CCC12
InChIKey: LFESSVFWIJQGLT-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 407.56, ALogP 4.12, HBA 3, HBD 3, PSA 84.22, QED 0.64
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1ccc([N+](=O)[O-])cc1
InChIKey: IETVLFYBRBRYJY-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 351.32, ALogP 2.74, HBA 6, HBD 1, PSA 113.11, QED 0.4
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(=O)NCCCCCCCNC(=O)CCc3ccc(O)cc3)[C@@]2(C)O1
InChIKey: DTIAZGPBXRHMOA-MYFAXACESA-N
Target: Solute carrier family 2, facilitated glucose transporter member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11166
Assay: Inhibition of [125I]7-IHPP-Fsk binding to glucose transporter of human erythrocyte membrane
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 672.86, ALogP 4.09, HBA 9, HBD 6, PSA 174.65, QED 0.13
Compound (SMILES): COc1cccc2c1CCCC2C(=O)NCCN1CCN(c2ccccn2)CC1
InChIKey: FLUORPLKDHALHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 2440 nM (pChEMBL 5.610000133514404)
Descriptors: MW 394.52, ALogP 2.45, HBA 5, HBD 1, PSA 57.7, QED 0.82
Compound (SMILES): CCCCCCCC/C=C1\CC([C@H](CO)OC(=O)CCCCCCCC)OC1=O
InChIKey: WAXUSWRZNQYUAJ-OTSXYQFISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase-C alpha (PK-C alpha)
Measurement: Ki = 1202 nM (pChEMBL 5.920000076293945)
Descriptors: MW 410.6, ALogP 5.63, HBA 5, HBD 1, PSA 72.83, QED 0.19