lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4cc(N)ccc34)C(=O)NC2=O)c2ccccc21
InChIKey: KTAUCQCZXBJXPD-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 370.41, ALogP 2.82, HBA 5, HBD 2, PSA 82.05, QED 0.42
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)NCCCCc2cccnc2)c2ccc(OC)c(OC)c2)cc1OC
InChIKey: VBBVMIIFYQXDCP-KPKJPENVSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]PAF as radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 502.61, ALogP 5.24, HBA 6, HBD 1, PSA 78.91, QED 0.2
Compound (SMILES): Cc1ccc2c(c1)c(C1=C(c3cn(C)c4ccccc34)C(=O)NC1=O)cn2C
InChIKey: VEDDMJVAGLMJHD-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 369.42, ALogP 3.55, HBA 4, HBD 1, PSA 56.03, QED 0.55
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccc(Cl)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: VVLJRAHYERPXFH-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 389.84, ALogP 3.89, HBA 4, HBD 1, PSA 56.03, QED 0.53
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: DWLMLPCWSGBXMZ-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 355.4, ALogP 3.24, HBA 4, HBD 1, PSA 56.03, QED 0.56
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc(O)cc2C1
InChIKey: BLYMJBIZMIGWFK-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Inhibition constant against [3H]-spiperone binding to human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Fc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: ZSEDCGVJIAHLRN-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 319.14, ALogP 3.67, HBA 4, HBD 1, PSA 50.7, QED 0.73
Compound (SMILES): O=C([O-])CN1C(=O)C(OP(=O)([O-])CCCCc2ccccc2)CCc2ccccc21.[Na+].[Na+]
InChIKey: IGTJLIKOKJIUJR-UHFFFAOYSA-L
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.43, ALogP 3.64, HBA 4, HBD 2, PSA 104.14, QED 0.46
Compound (SMILES): C=C(C)C(=O)OC
InChIKey: VVQNEPGJFQJSBK-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 100.12, ALogP 0.74, HBA 2, HBD 0, PSA 26.3, QED 0.36
Compound (SMILES): C=CC#N
InChIKey: NLHHRLWOUZZQLW-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 53.06, ALogP 0.7, HBA 1, HBD 0, PSA 23.79, QED 0.37
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4ccc(C(=O)O)cc34)C(=O)NC2=O)c2ccccc21
InChIKey: YRACVNWIANQLSI-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 399.41, ALogP 2.94, HBA 5, HBD 2, PSA 93.33, QED 0.52
Compound (SMILES): COc1ccc(/C(=C/C=C/C(=O)N[C@H](C)CCCc2cccnc2)C(C)C)cc1
InChIKey: ZSDHDIZSVKFULR-BHUWKALOSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 392.54, ALogP 5.21, HBA 3, HBD 1, PSA 51.22, QED 0.45
Compound (SMILES): Cn1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)c2ccccc21
InChIKey: SEAKDKTVXBDRHV-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 341.37, ALogP 3.23, HBA 3, HBD 2, PSA 66.89, QED 0.55
Compound (SMILES): c1ccc(CNc2ncnc3cccnc23)cc1
InChIKey: WALLIFXHVLZYJG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 236.28, ALogP 2.64, HBA 4, HBD 1, PSA 50.7, QED 0.76
Compound (SMILES): COc1ccc2c(Nc3cccc(Br)c3)ncnc2n1
InChIKey: OQQQTEPDBHVQDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 263 nM (pChEMBL 6.579999923706055)
Descriptors: MW 331.17, ALogP 3.54, HBA 5, HBD 1, PSA 59.93, QED 0.8
Compound (SMILES): Cn1c(-c2cccnc2)c(CCCCCC(=O)O)c2cc(Cl)ccc21
InChIKey: BYQANTGKEVLUKZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 356.85, ALogP 5.08, HBA 3, HBD 1, PSA 55.12, QED 0.6
Compound (SMILES): COc1ccc(C(=C/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)c2ccc(OC)cc2)cc1
InChIKey: PSJXTUCCJLEFFC-PXWJQCMDSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 456.59, ALogP 5.61, HBA 4, HBD 1, PSA 60.45, QED 0.3
Compound (SMILES): CN(C)c1ccc2c(Nc3cccc(Br)c3)ncnc2n1
InChIKey: CYDSVLVEOYKRBO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 324 nM (pChEMBL 6.489999771118164)
Descriptors: MW 344.22, ALogP 3.6, HBA 5, HBD 1, PSA 53.94, QED 0.79
Compound (SMILES): COc1cccc(C(=C/C=C/C(=O)N[C@@H](C)CCCc2cccnc2)c2cccc(OC)c2)c1
InChIKey: LGJRNTZTLVGGIY-YRNBWCPGSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 456.59, ALogP 5.61, HBA 4, HBD 1, PSA 60.45, QED 0.3
Compound (SMILES): Cn1cc(C2=C(c3cn(C)c4cc(Cl)ccc34)C(=O)NC2=O)c2ccccc21
InChIKey: OYGJJFNXPCGVTE-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 389.84, ALogP 3.89, HBA 4, HBD 1, PSA 56.03, QED 0.53
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c(OC)c1
InChIKey: AVMATARNDBSZRC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P07807
Assay: Inhibitory activity against Pneumocystis carinii dihydrofolate reductase.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1Oc1ccccc1
InChIKey: DKWGERBFVMJXSN-BFHYXJOUSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 529.66 nM (pChEMBL 6.28000020980835)
Descriptors: MW 290.32, ALogP 0.68, HBA 4, HBD 3, PSA 101.65, QED 0.76
Compound (SMILES): Brc1cccc(Nc2ncnc3cccnc23)c1
InChIKey: XFTYJIWMIPTWTF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 301.15, ALogP 3.53, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): CS(=O)(=O)NCCc1c[nH]cn1
InChIKey: IEBYRWZZDCMOBY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 85.11 nM (pChEMBL 7.070000171661377)
Descriptors: MW 189.24, ALogP -0.5, HBA 3, HBD 2, PSA 74.85, QED 0.67
Compound (SMILES): O=S(=O)(Cc1ccc2ccccc2c1)NCCc1c[nH]cn1
InChIKey: XWBLRJLABGGWPP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 315.4, ALogP 2.23, HBA 3, HBD 2, PSA 74.85, QED 0.73
Compound (SMILES): O=C1C(c2c[nH]c3ccccc23)=C(c2c[nH]c3ccccc23)C(=O)N1O
InChIKey: STOYHVQKKWVYFE-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of rat brain protein kinase C (PKC) with ATP and histone as substrates
Measurement: IC50 = 28900 nM (pChEMBL 4.539999961853027)
Descriptors: MW 343.34, ALogP 3.32, HBA 3, HBD 3, PSA 89.19, QED 0.39
Compound (SMILES): CC[C@@H](CCCc1cccnc1)NC(=O)/C=C/C=C(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIKey: LWZKRPZJSXUBIQ-JHVZDVHPSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 470.61, ALogP 6, HBA 4, HBD 1, PSA 60.45, QED 0.26
Compound (SMILES): COc1ccc(/C(=C\C=C\C(=O)N[C@H](C)CCCc2cccnc2)c2ccccc2)cc1
InChIKey: VDNHRLWFBHTMGP-KOZRAUCBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 426.56, ALogP 5.61, HBA 3, HBD 1, PSA 51.22, QED 0.34
Compound (SMILES): Cc1c(-c2cccnc2)n(CCCCCCCC(=O)O)c2ccccc12
InChIKey: CVVKIXNPXDBREE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 350.46, ALogP 5.44, HBA 3, HBD 1, PSA 55.12, QED 0.52
Compound (SMILES): NCCCC[C@H](N[C@@H]1CCc2ccccc2N(CC(=O)O)C1=O)C(=O)O
InChIKey: AXTCRUUITQKBAV-KGLIPLIRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Tested for 50% inhibition of Angiotensin converting enzyme(ACE) obtained from rabbit lung (in vitro)
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 363.41, ALogP 0.59, HBA 5, HBD 4, PSA 132.96, QED 0.47
Compound (SMILES): COc1ccc2ncncc2c1
InChIKey: HZUCGIFQFAMADM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 160.18, ALogP 1.64, HBA 3, HBD 0, PSA 35.01, QED 0.64
Compound (SMILES): COc1cccc(/C(=C/C=C/C(=O)NCCCCc2cccnc2)c2cccc(F)c2)c1
InChIKey: YTWAHMJSTIPNPF-CTFIGVDSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 430.52, ALogP 5.36, HBA 3, HBD 1, PSA 51.22, QED 0.27
Compound (SMILES): O=C(/C=C/C=C(c1ccc(Cl)cc1)c1ccc(Cl)cc1)NCCCCc1cccnc1
InChIKey: DFAASFDJHUBGFH-FPYGCLRLSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 451.4, ALogP 6.52, HBA 2, HBD 1, PSA 41.99, QED 0.23
Compound (SMILES): Brc1cccc(Nc2ncnc3ccncc23)c1
InChIKey: KXQSONXECJTULQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 301.15, ALogP 3.53, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): Nc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: SFUYILVZGXHCDG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine phosphorylation by full length Epidermal growth factor receptor from human A431 carcinoma cells.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 316.16, ALogP 3.11, HBA 5, HBD 2, PSA 76.72, QED 0.76
Compound (SMILES): CC(=O)Nc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: KKLFLZHHIPZMHQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory potency against isolated epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 358.2, ALogP 3.49, HBA 5, HBD 2, PSA 79.8, QED 0.75
Compound (SMILES): O=S(=O)(Cc1ccccc1)NCCc1c[nH]cn1
InChIKey: CXTVOCBOZDKVHS-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Binding affinity towards histamine H3 receptor using [3H](R)-alpha-methylhistamine as radioligand in guinea pig cortical homogenates
Measurement: Ki = 1862.09 nM (pChEMBL 5.730000019073486)
Descriptors: MW 265.34, ALogP 1.07, HBA 3, HBD 2, PSA 74.85, QED 0.82
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnnn3C)cc12
InChIKey: YOPSWVMUSWBXTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 284.37, ALogP 1.39, HBA 5, HBD 1, PSA 62.63, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnn[nH]3)cc12
InChIKey: LMSNSIQAWQSERP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 270.34, ALogP 1.38, HBA 4, HBD 2, PSA 73.49, QED 0.73
Compound (SMILES): COC(=O)[C@@H]1CC(NC(=O)[C@H](NC(=O)C[C@H](O)[C@@H](Cc2cc(F)cc(F)c2)NC(=O)C(O)c2ccccc2-c2ccccc2)C(C)C)C[C@H](C(=O)OC)C1
InChIKey: GHUQZSZCASQUOS-MKUMCAHCSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human beta-secretase (BACE) in MBP-C125 assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 751.82, ALogP 3.53, HBA 9, HBD 5, PSA 180.36, QED 0.15
Compound (SMILES): COc1ccc(-c2nc(SCCCCCSc3nc4ccccc4[nH]3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: OXGSJCDBRAOSIS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 530.72, ALogP 7.69, HBA 6, HBD 2, PSA 75.82, QED 0.13
Compound (SMILES): Fc1cccc(F)c1C1SCc2nc3ccccc3n21
InChIKey: AMLBAOPYPUXEQF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with L74V (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 288.32, ALogP 4.11, HBA 3, HBD 0, PSA 17.82, QED 0.67
Compound (SMILES): COC(=O)Cc1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2Cc2ccccc2)c1
InChIKey: ALMDEWURCSIRPS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin(fIIa) in human plasma
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 492.37, ALogP 4.89, HBA 4, HBD 4, PSA 112.19, QED 0.17
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@H]1CCCCN1.Cl
InChIKey: DJQISAOWJXQDPU-OJERSXHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake at DAT in Sprague-Dawley rat striatum
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 302.2, ALogP 3.39, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ccnn3)cc12
InChIKey: XXDPCAYANNJRPM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3)c21
InChIKey: HERUZAOANPGYSY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 304.39, ALogP 4.22, HBA 3, HBD 2, PSA 45.15, QED 0.76
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cc3ccccc3cc2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: GPNLPEIHKTZDLG-OUQYOURXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: In vitro inhibitory activity against Cholecystokinin type B receptor using [125I]BH-CCK-8S as radioligand in mouse cortical membranes
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 673.77, ALogP 6.16, HBA 5, HBD 5, PSA 161.9, QED 0.13
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-n3cncn3)cc12
InChIKey: GKKAQRFMUGUZQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 255.32, ALogP 1.85, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ncnn3)cc12
InChIKey: CCDMZRADLKWXMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 270.34, ALogP 1.31, HBA 5, HBD 1, PSA 62.63, QED 0.76
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)c1ccc(Cl)cc1
InChIKey: NOKXDUVQHYQSJJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]gastrin from guinea pig gastric glands
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 431.86, ALogP 4.34, HBA 5, HBD 1, PSA 72.17, QED 0.52
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)c1cc2ccccc2[nH]1
InChIKey: WCDGJIPNGMWDBD-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]gastrin from guinea pig gastric glands
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 436.45, ALogP 4.17, HBA 5, HBD 2, PSA 87.96, QED 0.45
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccnc1
InChIKey: ZATLFCSNKBMFBH-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 503.56, ALogP 2.21, HBA 9, HBD 4, PSA 151.13, QED 0.33
Compound (SMILES): O=C(NC1N=C(c2ccccc2F)c2ccccc2-n2cnnc21)OCc1ccccc1
InChIKey: IIZDGDGVLCDGEG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]gastrin from guinea pig gastric glands
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 427.44, ALogP 4.18, HBA 6, HBD 1, PSA 81.4, QED 0.53
Compound (SMILES): O=C(c1ccc2ccccc2c1)C(c1cccc2ccccc12)P(=O)(O)O
InChIKey: OFHMUASCSJJNNA-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of chymase in human mast cells using Suc-Ala-Ala-Pro-Phe-(p-nitroanilide) as substrate for 15 mins by spectrophotometric method
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 376.35, ALogP 5.09, HBA 2, HBD 2, PSA 74.6, QED 0.38
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1OC
InChIKey: BVMOBZXSLKAEMB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): Cc1nccn1Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: PQJCUCYJHHAAPI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 282.39, ALogP 2.83, HBA 3, HBD 1, PSA 36.85, QED 0.78
Compound (SMILES): Cc1nnc2n1-c1ccccc1C(c1ccccc1)=NC2NC(=O)Nc1ccc(Cl)cc1
InChIKey: RTGLAMAOLAQYOY-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Displacement of [125I]gastrin from guinea pig gastric glands
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 442.91, ALogP 4.9, HBA 5, HBD 2, PSA 84.2, QED 0.47
Compound (SMILES): Cc1nccn1-c1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: FKWIKKLASAZVLL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 268.36, ALogP 2.77, HBA 3, HBD 1, PSA 36.85, QED 0.79
Compound (SMILES): CCn1nnnc1Cc1ccc2[nH]cc(CCN(C)C)c2c1
InChIKey: CJBANWVQVZIEGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 298.39, ALogP 1.87, HBA 5, HBD 1, PSA 62.63, QED 0.75
Compound (SMILES): CCOc1ccc2c(c1)SC1=NS(=O)(=O)C(C(=O)CS(=O)(=O)Nc3nc4ccc(OCC)cc4s3)=C(O)N12
InChIKey: KYZLTXYPMVKYMZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H244
Assay: Compound was evaluated for its ability to inhibit human Purinergic receptor P2Y12 expressed in Xenopus oocyte
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 596.69, ALogP 3.44, HBA 12, HBD 2, PSA 164.56, QED 0.37
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)cnc(NCc2ccc3c(n2)NCCC3)c1=O)c1ccc2c(c1)OCO2
InChIKey: JDAGFAQRQYOYIN-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 546.58, ALogP 2.55, HBA 10, HBD 4, PSA 156.7, QED 0.3
Compound (SMILES): O=C(O)C[C@H](NC(=O)Cn1c(C2CC2)c(Cl)nc(NCc2ccc3c(n2)NCCC3)c1=O)c1cccnc1
InChIKey: ZFIVYUYYCMBCTR-IBGZPJMESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 538.01, ALogP 2.87, HBA 9, HBD 4, PSA 151.13, QED 0.31
Compound (SMILES): O=C(NCCCCCN1CCC(c2c[nH]c3ccccc23)CC1)c1ccc(-c2ccccc2)cc1
InChIKey: ICGRBUBHSBWCDK-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Compound was evaluated for the antagonist activity against human C-C chemokine receptor type 2
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 465.64, ALogP 6.61, HBA 2, HBD 2, PSA 48.13, QED 0.27
Compound (SMILES): CN1CCc2cc(O)cc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: QNBCPLWFVGLFHO-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at rat striatal Dopamine receptor D2 using [3H]- piperone radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 283.33, ALogP 2.56, HBA 4, HBD 3, PSA 63.93, QED 0.65
Compound (SMILES): CN1CCc2cc(Cl)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: PJHOITVCPYOEFT-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at rat striatal Dopamine receptor D2 using [3H]- piperone radioligand
Measurement: Ki = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 301.77, ALogP 3.5, HBA 3, HBD 2, PSA 43.7, QED 0.73
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nncn3C)cc12
InChIKey: RDZBVPYGBFNXQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 283.38, ALogP 1.99, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): COc1ccc(Br)cc1CCN
InChIKey: VYKUQILPLBAETB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity against rat 5-hydroxytryptamine 2A receptor using [3H]DOB as radioligand
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 230.1, ALogP 1.96, HBA 2, HBD 1, PSA 35.25, QED 0.86
Compound (SMILES): CCCN1CCc2cc(OC)cc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: WNNMRMNAGNMVEW-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from rat brain corpus striatum membrane
Measurement: IC50 = 1.02 nM (pChEMBL 8.989999771118164)
Descriptors: MW 325.41, ALogP 3.64, HBA 4, HBD 2, PSA 52.93, QED 0.85
Compound (SMILES): Clc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)c(Cl)c1
InChIKey: CKJCINZQXPNLOV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 77624.71 nM (pChEMBL 4.110000133514404)
Descriptors: MW 412.32, ALogP 4.51, HBA 5, HBD 0, PSA 36.67, QED 0.5
Compound (SMILES): CCCc1cc(Oc2ccc(OC)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: RSGKRXYALRQDEK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 507.61, ALogP 6.31, HBA 7, HBD 1, PSA 83.09, QED 0.29
Compound (SMILES): COc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@@H]3N(C)CC2
InChIKey: QGJWYJSOGNAUCY-AWEZNQCLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity at rat striatal Dopamine receptor D2 using [3H]- piperone radioligand
Measurement: Ki = 34.7 nM (pChEMBL 7.460000038146973)
Descriptors: MW 297.35, ALogP 2.86, HBA 4, HBD 2, PSA 52.93, QED 0.79
Compound (SMILES): CN1CCc2cccc3c2[C@@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-ZDUSSCGKSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CC1(C)CCC/C1=C(/C[C@H](N)C(=O)O)C(=O)O
InChIKey: GVUZUACYKWIPDH-FLOXNTQESA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 241.29, ALogP 1.38, HBA 3, HBD 3, PSA 100.62, QED 0.65
Compound (SMILES): N[C@@H](CC(C(=O)O)=C1CCCC1)C(=O)O
InChIKey: PJQRHOIDKSEWFE-QMMMGPOBSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 213.23, ALogP 0.74, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): N[C@@H](CC(C(=O)O)=C1CCC1)C(=O)O
InChIKey: YKXZBGZJQFAHNN-ZETCQYMHSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 199.21, ALogP 0.35, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): c1ccc(N2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: OYGFMRULGQRDBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 329.41, ALogP 3.21, HBA 5, HBD 0, PSA 36.67, QED 0.57
Compound (SMILES): CCCc1cc(Oc2ccc(S(C)(=O)=O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: MDUUPNIBHJWYFO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 555.67, ALogP 5.71, HBA 8, HBD 1, PSA 108, QED 0.28
Compound (SMILES): CN1CCC2(CC1)COc1c(O)cccc12
InChIKey: YNRDWVIYBCVSGZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 was determined in brain membrane preparations from male Hartley guinea-pigs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 219.28, ALogP 1.75, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): CC1CN(C)CCC12COc1c(O)cccc12
InChIKey: BQENLWFUKSDROS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 was determined in brain membrane preparations from male Hartley guinea-pigs
Measurement: Ki = 505 nM (pChEMBL 6.300000190734863)
Descriptors: MW 233.31, ALogP 1.99, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): c1ccc(COc2ccc3nc(N4CCN(Cc5ccccc5)CC4)c4cccn4c3n2)cc1
InChIKey: TWVWKVHMRMXBRT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.56, ALogP 4.78, HBA 6, HBD 0, PSA 45.9, QED 0.37
Compound (SMILES): C=CCN1CCN(c2nc3sccc3n3cccc23)CC1
InChIKey: RCXDTIWYBMIRHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 298.42, ALogP 2.86, HBA 5, HBD 0, PSA 23.78, QED 0.69
Compound (SMILES): CCC(CC)=C(C[C@H](N)C(=O)O)C(=O)O
InChIKey: WGIDMAYAWXETPY-QMMMGPOBSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor AMPA 1 using cell membranes prepared from HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 215.25, ALogP 0.99, HBA 3, HBD 3, PSA 100.62, QED 0.57
Compound (SMILES): Oc1[nH]c(Nc2ccc(Cl)c(Cl)c2)nc2ncnc1-2
InChIKey: RZBANNTZMKJFNR-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 2
UniProt: Q6L709
Assay: Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells
Measurement: IC50 = 30199.52 nM (pChEMBL 4.519999980926514)
Descriptors: MW 296.12, ALogP 3.06, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): C=CC(=O)Nc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: LBTKBOXSMBAAAQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor (EGFR) in A431 cells
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 370.21, ALogP 3.66, HBA 5, HBD 2, PSA 79.8, QED 0.69
Compound (SMILES): CCn1nnc(Cc2ccc3[nH]cc(CCN(C)C)c3c2)n1
InChIKey: IIYLGSKFTYDEID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 298.39, ALogP 1.87, HBA 5, HBD 1, PSA 62.63, QED 0.75
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nnn(C)n3)cc12
InChIKey: WJXFCBUMAXNPLG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 284.37, ALogP 1.39, HBA 5, HBD 1, PSA 62.63, QED 0.77
Compound (SMILES): COc1ccc(CNc2c3c(nc4ccccc24)CCCC3O)cc1
InChIKey: GKQCJUSPLSEUKC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 334.42, ALogP 4.23, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1cccc(CNc2c3c(nc4ccccc24)CCCC3O)c1
InChIKey: DKUJACOBAKIJQF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 334.42, ALogP 4.23, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): COc1ccccc1CNc1c2c(nc3ccccc13)CCCC2O
InChIKey: LLZPXWNSZOEXRM-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 334.42, ALogP 4.23, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3cccc(C(F)(F)F)c3)c21
InChIKey: BCLCATIAJDFAPY-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 372.39, ALogP 5.24, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): OC1CCCc2nc3ccccc3c(NCc3ccccc3C(F)(F)F)c21
InChIKey: IJPJFSRSZPHFNX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 372.39, ALogP 5.24, HBA 3, HBD 2, PSA 45.15, QED 0.66
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3ccnc3)cc12
InChIKey: GXDRKMVYBOOCOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 268.36, ALogP 2.52, HBA 3, HBD 1, PSA 36.85, QED 0.77
Compound (SMILES): CCCc1cc(Oc2ccc(NS(C)(=O)=O)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: VXPMRWMAUGDZCC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 570.69, ALogP 5.67, HBA 8, HBD 2, PSA 120.03, QED 0.25
Compound (SMILES): Cc1ccccc1CNc1c2c(nc3ccccc13)CCCC2O
InChIKey: ASZXFMFROJTYBD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 318.42, ALogP 4.53, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): CCCCc1nc(Cl)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZEUXAIYYDDCIRX-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: In vitro binding affinity for angiotensin II AT2 receptor in rat midbrain
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 436.9, ALogP 4.47, HBA 6, HBD 2, PSA 109.58, QED 0.42
Compound (SMILES): COC1=C(C)C(O)=C(C(=O)/C=C/c2ccccc2)C(=O)C1(C)C
InChIKey: ATPDRDNAXQXSQJ-ZHACJKMWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 312.36, ALogP 3.61, HBA 4, HBD 1, PSA 63.6, QED 0.68
Compound (SMILES): Nc1ccc(S(=O)(=O)c2cc(N)c3ncccc3c2[N+](=O)[O-])cc1
InChIKey: PXYHVIRZNYCJCU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERC0
Assay: Compound was tested for binding affinity against neuropeptide Y2 (NPY2) receptor from rat hippocampi.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 344.35, ALogP 2.14, HBA 7, HBD 2, PSA 142.21, QED 0.42
Compound (SMILES): CCC1Oc2c(O)cccc2C12CCN(C)CC2
InChIKey: LQACPCZDXSYESU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 was determined in brain membrane preparations from male Hartley guinea-pigs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 247.34, ALogP 2.53, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CN(C)C(=O)Oc1cccc([N+](C)(C)C)c1.[Br-]
InChIKey: LULNWZDBKTWDGK-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Tested for in vitro inhibition of acetylcholinesterase
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 223.3, ALogP 1.94, HBA 2, HBD 0, PSA 29.54, QED 0.72
Compound (SMILES): Cc1ccc(CNc2c3c(nc4ccccc24)CCCC3O)cc1
InChIKey: IRPHKCJBSAUIII-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 318.42, ALogP 4.53, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): Cc1cccc(CNc2c3c(nc4ccccc24)CCCC3O)c1
InChIKey: VQTIDCIBXATCPW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of norepinephrine reuptake in rat whole brains minus cerebellar
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 318.42, ALogP 4.53, HBA 3, HBD 2, PSA 45.15, QED 0.75
Compound (SMILES): c1cnc2c(c1)nc(N1CCN(Cc3ccc4c(c3)OCO4)CC1)c1cccn12
InChIKey: AZJGEHAZLNOBGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 387.44, ALogP 2.93, HBA 7, HBD 0, PSA 55.13, QED 0.54
Compound (SMILES): Fc1ccc(CN2CCN(c3nc4cccnc4n4cccc34)CC2)cc1
InChIKey: HSLUKGWVBNRWNC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-hydroxytryptamine 1B receptor was measured using [3H]5-HT as radioligand
Measurement: IC50 = 56234.13 nM (pChEMBL 4.25)
Descriptors: MW 361.42, ALogP 3.34, HBA 5, HBD 0, PSA 36.67, QED 0.56
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(C#CCCCC(=O)O)c1OC
InChIKey: JAGSWKLZBKKKJP-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 370.41, ALogP 1.86, HBA 7, HBD 3, PSA 133.58, QED 0.5
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
InChIKey: OLYVUTGQXNIQQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor (EGFR) in A431 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 370.21, ALogP 3.66, HBA 5, HBD 2, PSA 79.8, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3cccc(C)c3)ncnc2cn1
InChIKey: ZQAIYVKPDMZOOX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated autophosphorylation of epidermal growth factor receptor (EGFR) in A431 cells
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 305.34, ALogP 3.2, HBA 5, HBD 2, PSA 79.8, QED 0.72
Compound (SMILES): O=C(O)C[C@H](NC(=O)CN1CC[C@H](CCc2ccc3c(n2)NCCC3)C1=O)c1cccnc1
InChIKey: VJTDBRLHPYYFBZ-PXNSSMCTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 451.53, ALogP 1.95, HBA 6, HBD 3, PSA 124.52, QED 0.53
Compound (SMILES): O=C(O)c1cc2ccccc2cc1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: PSPKANWULWVLMF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro inhibitory activity against Cholecystokinin type A receptor using [125I]BH-CCK-8S as radioligand in guinea pig pancreatic cells
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 363.46, ALogP 4.48, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): N[C@@H](C/C(=C\CCC(c1ccccc1)c1ccccc1)C(=O)O)C(=O)O
InChIKey: OQHKCNWWRJOZCR-WPNIOXTASA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 353.42, ALogP 3.41, HBA 3, HBD 3, PSA 100.62, QED 0.6
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)Cc1ccccc1C(CC(=O)O)C2
InChIKey: KCPOMQGFJBTQPI-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity for alpha IIb beta3 integrin
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 439.51, ALogP 4.54, HBA 3, HBD 2, PSA 86.29, QED 0.48
Compound (SMILES): O=C(O)CC1Cc2ccc(OCCCNc3ccccn3)cc2Cc2ccccc21
InChIKey: HODBWQCCKYDYPY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding affinity for alpha IIb beta3 integrin
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 4.67, HBA 4, HBD 2, PSA 71.45, QED 0.54
Compound (SMILES): Cc1cnc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1
InChIKey: DHLKXUDAGRMGLV-FQEVSTJZSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 494.53, ALogP 2.39, HBA 8, HBD 4, PSA 138.24, QED 0.36
Compound (SMILES): CCc1cnc(NCc2ccc3c(n2)NCCC3)c(=O)n1CC(=O)N[C@@H](CC(=O)O)c1cccc(F)c1
InChIKey: XGBKKOOTEJXBQX-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Ability to bind to the Alpha 2 Beta 3 integrin expressed as inhibitory concentration against ADP-stimulated aggregation of human gel-filtered platelets
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 508.55, ALogP 2.64, HBA 8, HBD 4, PSA 138.24, QED 0.33
Compound (SMILES): CC1Oc2c(O)cccc2C12CCN(C)CC2
InChIKey: BOUCSCXAHDVKAT-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 was determined in brain membrane preparations from male Hartley guinea-pigs
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 233.31, ALogP 2.14, HBA 3, HBD 1, PSA 32.7, QED 0.74
Compound (SMILES): CNc1ncc(Cc2cc(OC)c(OC)c(OC)c2)c(N)n1
InChIKey: LCMRPHMVLYACMM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 304.35, ALogP 1.72, HBA 7, HBD 2, PSA 91.52, QED 0.84
Compound (SMILES): N[C@@H](C/C(=C\C=C\c1ccccc1)C(=O)O)C(=O)O
InChIKey: RAHPRYZMXIZBIG-KYQMPOIDSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 261.28, ALogP 1.51, HBA 3, HBD 3, PSA 100.62, QED 0.53