lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCCCCCCCCC1OCC(COC(=O)CCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: ZWQLVVDCGTXGQH-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 496.78, ALogP 7.36, HBA 5, HBD 0, PSA 48.64, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCC1OCC(COC(=O)CCCCC[n+]2ccsc2)O1.Cc1ccc(S(=O)(=O)[O-])cc1
InChIKey: FTVIPJXIRMFEKK-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.72, ALogP 6.58, HBA 5, HBD 0, PSA 48.64, QED 0.12
Compound (SMILES): c1ccc(C2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: DFYAIIXQJKVNLK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 292.39, ALogP 3.34, HBA 3, HBD 1, PSA 44.81, QED 0.81
Compound (SMILES): COc1cc(SC(C)C)c(OC)cc1CC(C)N
InChIKey: BCWCXWKCQMBFBQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 269.41, ALogP 3.09, HBA 4, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): Cc1ccccc1Cc1cnc(O)nc1O
InChIKey: WTJPOYPCNDZAHO-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 216.24, ALogP 1.79, HBA 4, HBD 2, PSA 66.24, QED 0.8
Compound (SMILES): Cc1nc(N)nc2[nH]cc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)c12
InChIKey: FICRNCFTTZHHPO-HNNXBMFYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Compound was evaluated as inhibitor of human Dihydrofolate reductase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 425.45, ALogP 1.68, HBA 6, HBD 5, PSA 171.29, QED 0.34
Compound (SMILES): CCOC(=O)CCCn1cnc2ccccc2c1=O
InChIKey: YZMWXTKPHGJKNC-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 260.29, ALogP 1.74, HBA 5, HBD 0, PSA 61.19, QED 0.77
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(CCc2cccc[n+]2CC)C(C)=O)C1.[I-]
InChIKey: OJXJZHLNGGAQHJ-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 575.86, ALogP 7.42, HBA 5, HBD 0, PSA 68.95, QED 0.1
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4cncnc4)c3)c2cc1OCC
InChIKey: OCPACVFCWMESLD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of (EGFR) epidermal growth factor receptor tyrosine kinase
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 387.44, ALogP 4.63, HBA 7, HBD 1, PSA 82.05, QED 0.5
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4nc[nH]n4)c3)c2cc1OCC
InChIKey: WGTILZRWWWHQLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of (EGFR) epidermal growth factor receptor tyrosine kinase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 376.42, ALogP 3.96, HBA 7, HBD 2, PSA 97.84, QED 0.5
Compound (SMILES): CCOC(=O)CCCn1cnc2cc(OC)c(OC)cc2c1=O
InChIKey: PWWOIYBJOPSKKY-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.35, ALogP 1.76, HBA 7, HBD 0, PSA 79.65, QED 0.72
Compound (SMILES): COc1cc2[nH]c(-c3cccc(-c4ccccc4)c3O)cc2cc1C(=N)N
InChIKey: FSCCYDSFQBJKGI-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: The compound was tested for inhibition of human urokinase type plasminogen activator (microPa)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 357.41, ALogP 4.5, HBA 3, HBD 4, PSA 95.12, QED 0.32
Compound (SMILES): N=C(N)c1cc2cc(-c3cccc(-c4ccccc4)c3O)[nH]c2cc1F
InChIKey: NKADRYHVDUCFQU-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: The compound was tested for inhibition of human urokinase type plasminogen activator (microPa)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 345.38, ALogP 4.63, HBA 2, HBD 4, PSA 85.89, QED 0.32
Compound (SMILES): CN(C)CCC(c1ccccc1)c1ccccn1
InChIKey: IJHNSHDBIRRJRN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.35, ALogP 3.17, HBA 2, HBD 0, PSA 16.13, QED 0.8
Compound (SMILES): COC(=O)/C=C/C1C2CC[C@H](C[C@@H]1c1ccccc1)N2C
InChIKey: OMLSVYSQLRWXNO-VTVHYWIFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was determined against cocaine binding site by measuring the ability of compound to displace bound [3H]dopamine from rat caudate-putamen tissue
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 285.39, ALogP 2.98, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CCCCCCCCCCCCCCCCCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: UWJGEZDCPGNOOP-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 547.8, ALogP 7.48, HBA 5, HBD 0, PSA 68.95, QED 0.12
Compound (SMILES): CCC(C)Oc1cccc(Cc2cn(COCCO)c(=O)[nH]c2=O)c1
InChIKey: QSYHNDCZGFNRHJ-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P52624
Assay: Inhibition of uridine phosphorylase (UrdPase) from murine liver.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 348.4, ALogP 1.27, HBA 6, HBD 2, PSA 93.55, QED 0.67
Compound (SMILES): CN(C)CCSC(SCCC(=O)O)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1
InChIKey: YCDASVIHOZPANK-UXBLZVDNSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro inhibition of [3H]LTD4 binding to guinea pig lung membranes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 487.09, ALogP 6.56, HBA 5, HBD 1, PSA 53.43, QED 0.31
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(C(C)=O)c2ccc[n+](CC)c2)C1.[I-]
InChIKey: NLXLMVGQMSTUSE-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 547.8, ALogP 7.39, HBA 5, HBD 0, PSA 68.95, QED 0.12
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC1COC(COC(=O)Nc2cc[n+](CC)cc2)C1.[I-]
InChIKey: HTFBXZRCFPICOD-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 533.82, ALogP 8.23, HBA 4, HBD 1, PSA 60.67, QED 0.11
Compound (SMILES): CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1
InChIKey: MREBEPTUUMTTIA-PCLIKHOPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: K+ channel blocking activity in Chinese hamster ovary cells expressing HERG Kv11.1
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 457.96, ALogP 3.23, HBA 6, HBD 0, PSA 72.6, QED 0.35
Compound (SMILES): COc1cc2ccnc(Nc3cccc(Br)c3)c2cc1OC
InChIKey: GDIBCOMUCICBBZ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 359.22, ALogP 4.76, HBA 4, HBD 1, PSA 43.38, QED 0.73
Compound (SMILES): CCOC(=O)CCCn1cc(F)c2cc(OC)c(OC)cc2c1=O
InChIKey: PGIXLRQELQAKSP-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 337.35, ALogP 2.5, HBA 6, HBD 0, PSA 66.76, QED 0.73
Compound (SMILES): CCOC(=O)CCCn1cc(F)c2c(F)c(OC)c(OC)cc2c1=O
InChIKey: ULPMXVYRGBLNBO-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 355.34, ALogP 2.64, HBA 6, HBD 0, PSA 66.76, QED 0.71
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccccc1)C2CC/C=C/C(=O)O
InChIKey: SLVHNKPSRGBTAB-DKXCMOGPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was determined against cocaine binding site by measuring the ability of compound to displace bound [3H]dopamine from rat caudate-putamen tissue
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 299.41, ALogP 3.67, HBA 2, HBD 1, PSA 40.54, QED 0.84
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccccc1)C2CCCO
InChIKey: UWVPIELOVLRQGC-KZYLPZIUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity was determined against cocaine binding site by measuring the ability of compound to displace bound [3H]dopamine from rat caudate-putamen tissue
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 259.39, ALogP 3.03, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)NC1C[C@@H]3C
InChIKey: DHZJVHCWDITFSE-CSDIMACSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 401.68, ALogP 6.83, HBA 1, HBD 1, PSA 29.1, QED 0.54
Compound (SMILES): CCC[C@H]1CC2NC(=O)CC[C@]2(C)C2CC[C@]3(C)C(C(C)CCCC(C)C)CCC3C21
InChIKey: ODUHNOOKAGMUBU-QMSIHEAASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 429.73, ALogP 7.61, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: AFTQTQYOCCPHGK-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 428.49, ALogP 4.07, HBA 5, HBD 1, PSA 87.84, QED 0.47
Compound (SMILES): CN1c2ccccc2C(c2ccccc2)=NCC1CCNC(=O)c1ccc(F)cc1
InChIKey: AESATWJIMVTHFR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 from human cloned receptor
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 401.49, ALogP 4.3, HBA 3, HBD 1, PSA 44.7, QED 0.69
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(C)CC2)cc1
InChIKey: ADYWDZJRWKEHMW-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 40.4 nM (pChEMBL 7.389999866485596)
Descriptors: MW 365.52, ALogP 3.51, HBA 3, HBD 0, PSA 26.79, QED 0.78
Compound (SMILES): CN1C(=O)[C@H](NC(=O)C(N)Cc2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: LPIIMXJXFCNIFF-AKRCKQFNSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of Ikr current in isolated guinea pig myocytes during a 0.5 s voltage clamp step from -50 to -10 mV.
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 412.49, ALogP 2.51, HBA 4, HBD 2, PSA 87.79, QED 0.68
Compound (SMILES): CC(C)N1C(=O)[C@H](NC(=O)Cc2cc(Cl)cc(Cl)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: GKJNQGDEJDRAPR-RUZDIDTESA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Half maximal inhibition of binding of [125I]CCK-8 to Cholecystokinin type B receptor in guinea pig cerebral cortex.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.39, ALogP 5.27, HBA 3, HBD 1, PSA 61.77, QED 0.54
Compound (SMILES): CC(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=[N+]([O-])O
InChIKey: IIHJVIGCQMJFSL-WEMUQIOZSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 446.53, ALogP 0, HBA 7, HBD 4, PSA 164, QED 0.19
Compound (SMILES): CN1c2ccc(Cl)cc2C(c2ccccc2)=NCC1CCNC(=O)c1cccs1
InChIKey: JEZGMXQLYTYHBX-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 of guinea pig using [3H]U-65693 as radioligand
Measurement: Ki = 8.84 nM (pChEMBL 8.050000190734863)
Descriptors: MW 423.97, ALogP 4.88, HBA 4, HBD 1, PSA 44.7, QED 0.64
Compound (SMILES): N=C(N)NCCCC(NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: GTYDMDUUUJTBSW-UHFFFAOYSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 387.51, ALogP 2.42, HBA 5, HBD 4, PSA 120.96, QED 0.24
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C2
InChIKey: JMGOXADQYRFNLP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 390.31, ALogP 5.17, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): Cc1ccccc1OC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: LNDIIWNPPXKDSX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 3.91 nM (pChEMBL 8.40999984741211)
Descriptors: MW 369.89, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCOC(=O)CCCn1cnc2cc(F)c(F)cc2c1=O
InChIKey: NLBVIXGKVPSNKK-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 296.27, ALogP 2.02, HBA 5, HBD 0, PSA 61.19, QED 0.79
Compound (SMILES): CC(C)CCCC(C)C1CCC2C3C(CC[C@]12C)[C@@]1(C)CCC(=O)NC1=C[C@@H]3c1ccccc1
InChIKey: XJYUDEXOQLYWLC-IBKDNOFASA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of type 1 steroid-5-alpha-reductase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 461.73, ALogP 8.11, HBA 1, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): Cc1cc(=O)c(C2CCCCC2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: KNZNJFBLNTYAEP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 346.45, ALogP 4.07, HBA 4, HBD 0, PSA 64.35, QED 0.84
Compound (SMILES): Cc1cc(=O)c(C(C)C)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: SILQRUMBIKNHPN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 306.38, ALogP 3.14, HBA 4, HBD 0, PSA 64.35, QED 0.87
Compound (SMILES): Cc1cc(=O)c(-c2ccc3c(c2)CCCC3)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: DQXBCENFYCGZAA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.49, ALogP 4.56, HBA 4, HBD 0, PSA 64.35, QED 0.65
Compound (SMILES): Cc1cc(=O)c(-c2ccc3ccccc3c2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: ZKVANJICKZJPBB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 390.46, ALogP 4.84, HBA 4, HBD 0, PSA 64.35, QED 0.5
Compound (SMILES): CCCCN1CCN(C(c2ccccc2)c2ccc(C(=O)N(CC)CC)cc2)CC1
InChIKey: OCELNBAHYXGUKT-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 407.6, ALogP 4.68, HBA 3, HBD 0, PSA 26.79, QED 0.6
Compound (SMILES): CCN(CC)C(=O)c1ccc(C(c2ccccc2)N2CCN(CC3CC3)CC2)cc1
InChIKey: ZURGORQLJYCBIM-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 405.59, ALogP 4.29, HBA 3, HBD 0, PSA 26.79, QED 0.66
Compound (SMILES): CN(C)CCc1cccc2[nH]c(C(=O)c3ccccc3)cc12
InChIKey: AMEZLRKIJOOPNJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 292.38, ALogP 3.5, HBA 2, HBD 1, PSA 36.1, QED 0.73
Compound (SMILES): COc1ccc2c(c1)C(CCN(C)C)CN2S(=O)(=O)c1ccccc1
InChIKey: LWEWWHJJZIXSLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 360.48, ALogP 2.94, HBA 4, HBD 0, PSA 49.85, QED 0.79
Compound (SMILES): CN1C2CCC1C(C(=O)OCCCc1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: LLAHJYBITWOMNU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 407.51, ALogP 3.87, HBA 5, HBD 0, PSA 55.84, QED 0.52
Compound (SMILES): CN1C2CCC1C(C(=O)Oc1ccccc1)C(c1ccc(I)cc1)C2
InChIKey: YGQAUDOSACJSSX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 447.32, ALogP 4.46, HBA 3, HBD 0, PSA 29.54, QED 0.4
Compound (SMILES): CN1C2CCC1C(C(=O)OC1CC1)C(c1ccc(I)cc1)C2
InChIKey: XVJBDXSALDAGPI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 411.28, ALogP 3.56, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CN(C)[C@@H]1Cc2ccccc2[C@@H](c2ccccc2)C1
InChIKey: DXJUCAUQIHNOAF-SJLPKXTDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]Ketanserin from human 5-HT2A receptor expressed in HEK293 cells by scintillation counting analysis
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 251.37, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): Cc1ccc(OC(=O)C2C(c3ccc(Cl)cc3)CC3CCC2N3C)cc1
InChIKey: QGPBRSDGYQTSKG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 27.4 nM (pChEMBL 7.559999942779541)
Descriptors: MW 369.89, ALogP 4.82, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C1c2ccccc2-c2nnc(-c3cccc(O)c3)cc21
InChIKey: QFKOYQOUTQBSBG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 274.28, ALogP 3.06, HBA 4, HBD 1, PSA 63.08, QED 0.58
Compound (SMILES): CCCNC(C)C(=O)Nc1ccccc1C
InChIKey: MVFGUOIZUNYYSO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 220.32, ALogP 2.32, HBA 2, HBD 2, PSA 41.13, QED 0.8
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2ccccn2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: IBXMYCNAAVLIET-SUPILHGUSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 678.77, ALogP 2.89, HBA 10, HBD 4, PSA 188.62, QED 0.22
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(CN[C@H](CNc4ncc[nH]4)C3)C2)C(=O)O)c(C)c1
InChIKey: FFZRIJWHHIJYHI-CEXJFXJFSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 533.61, ALogP 0.17, HBA 9, HBD 6, PSA 186.9, QED 0.25
Compound (SMILES): CC(C)OC(=O)C1C(c2ccc(I)cc2)CC2CCC1N2C
InChIKey: ZAQLTGAFVMGUMB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 413.3, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.56
Compound (SMILES): CC[N+](CC)(CC)CC.[Cl-]
InChIKey: YMBCJWGVCUEGHA-UHFFFAOYSA-M
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 130.25, ALogP 1.88, HBA 0, HBD 0, PSA 0, QED 0.51
Compound (SMILES): CCOc1cc2nc(CN(C)C)nc(Nc3cccc(-c4csc(C(N)=O)n4)c3)c2cc1OCC
InChIKey: HXJMJOOITWTRGB-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19112
Assay: Concentration required for 50% Inhibition against recombinant wild type pig enzyme (F16BP) Fructose-1,6-bisphosphatase
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 492.61, ALogP 4.45, HBA 9, HBD 2, PSA 115.49, QED 0.33
Compound (SMILES): COC(=O)C1C(c2ccc(N)c(I)c2)CC2CCC1N2C
InChIKey: MVPPCIDUAFXDAL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 1.35 nM (pChEMBL 8.869999885559082)
Descriptors: MW 400.26, ALogP 2.61, HBA 4, HBD 1, PSA 55.56, QED 0.47
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: LVBNSYJPYYBETO-YYLIZZNMSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 430.53, ALogP 1.03, HBA 6, HBD 3, PSA 143.77, QED 0.25
Compound (SMILES): CC(=O)N1CC(=O)C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2s1.O=C(O)C(F)(F)F
InChIKey: SCXOSOADHOSUPT-YYLIZZNMSA-N
Target: Tryptase beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15661
Assay: In vitro inhibition of human Tryptase beta.
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 444.52, ALogP 0.21, HBA 7, HBD 3, PSA 160.84, QED 0.23
Compound (SMILES): CCOC(=O)CCCn1cc(C(C)=O)c2cc(OC)c(OC)cc2c1=O
InChIKey: FGPDEDKBKCVWFK-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 361.39, ALogP 2.56, HBA 7, HBD 0, PSA 83.83, QED 0.53
Compound (SMILES): CC1=CC[C@H](C)C(C)(C)[C@@H]1/C=C/C(C)=C\CC[C@@]1(CO)[C@H](CCCO)/C(=C(/C)C=O)CC[C@]1(C)O
InChIKey: CUWJDZXEDIUEEW-ULBXKDFISA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding affinity for PKC alpha (C1b domain)
Measurement: Ki = 75.6 nM (pChEMBL 7.119999885559082)
Descriptors: MW 486.74, ALogP 6.33, HBA 4, HBD 3, PSA 77.76, QED 0.15
Compound (SMILES): Cc1ccccc1-c1cc2c(nn1)-c1ccccc1C2=O
InChIKey: KKPUXQRFWHNBLA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.31, ALogP 3.66, HBA 3, HBD 0, PSA 42.85, QED 0.53
Compound (SMILES): O=C1c2ccccc2-c2nnc3ccccc3c21
InChIKey: MNWYNMNNUMFSGM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 232.24, ALogP 2.84, HBA 3, HBD 0, PSA 42.85, QED 0.47
Compound (SMILES): O=C1c2ccccc2-c2nnc3c(c21)-c1ccccc1CC3
InChIKey: JRPTUWBXRMQHRP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 284.32, ALogP 3.45, HBA 3, HBD 0, PSA 42.85, QED 0.5
Compound (SMILES): CCN(CC)S(=O)(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: BVBMPXYNTVNBOJ-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 37.89 nM (pChEMBL 7.420000076293945)
Descriptors: MW 387.55, ALogP 2.71, HBA 4, HBD 1, PSA 52.65, QED 0.79
Compound (SMILES): CCC(CC)C(=O)c1ccc(C(c2ccccc2)N2CCNCC2)cc1
InChIKey: MYUXMELNCONESU-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 350.51, ALogP 4.3, HBA 3, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): CN(CCC1CCN(C(=O)c2ccccc2)CC1)C(=O)c1ccccc1
InChIKey: VFDIQCGTVFCDDE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 51999.6 nM (pChEMBL 4.28000020980835)
Descriptors: MW 350.46, ALogP 3.7, HBA 2, HBD 0, PSA 40.62, QED 0.82
Compound (SMILES): CN(CCC1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1)C(=O)c1ccccc1
InChIKey: WDBSRAOGIHCVQT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 3296.1 nM (pChEMBL 5.480000019073486)
Descriptors: MW 381.48, ALogP 3.97, HBA 4, HBD 0, PSA 66.69, QED 0.54
Compound (SMILES): CN(CCC1CCN(Cc2cccc([N+](=O)[O-])c2)CC1)C(=O)c1ccccc1
InChIKey: RZIQUKBPWNZKTF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 369.83 nM (pChEMBL 6.429999828338623)
Descriptors: MW 381.48, ALogP 3.97, HBA 4, HBD 0, PSA 66.69, QED 0.54
Compound (SMILES): CN(CCC1CCN(Cc2ccccc2[N+](=O)[O-])CC1)C(=O)c1ccccc1
InChIKey: XLWOWJSCZJJFOR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 13995.87 nM (pChEMBL 4.849999904632568)
Descriptors: MW 381.48, ALogP 3.97, HBA 4, HBD 0, PSA 66.69, QED 0.54
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PWPRGESRNADNCD-FKVQNEAASA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Mus musculus
UniProt: P07742
Assay: Inhibitory activity of compound against mammalian ribonucleotide reductase; Range is 40-42
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 855.9, ALogP -2.02, HBA 11, HBD 11, PSA 335.83, QED 0.05
Compound (SMILES): CCOC(=O)CCCn1cc([N+](=O)[O-])c2cc(OC)c(OC)cc2c1=O
InChIKey: NBWIRHZNJCBJTE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 364.35, ALogP 2.27, HBA 8, HBD 0, PSA 109.9, QED 0.4
Compound (SMILES): CCOC(=O)CCCn1cc(CN)c2cc(OC)c(OC)cc2c1=O
InChIKey: GYBCBOHESZEEPM-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 348.4, ALogP 1.82, HBA 7, HBD 1, PSA 92.78, QED 0.73
Compound (SMILES): O=C1c2ccccc2-c2nnc3c(c21)CCCC3
InChIKey: MNNBYUNXKZDPLL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 = 50500 nM (pChEMBL 4.300000190734863)
Descriptors: MW 236.27, ALogP 2.57, HBA 3, HBD 0, PSA 42.85, QED 0.6
Compound (SMILES): Cc1cc(=O)c(-c2ccc(F)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: GPURLOFCRUSYCW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.38, ALogP 3.96, HBA 4, HBD 0, PSA 64.35, QED 0.69
Compound (SMILES): Cc1cc(=O)c(-c2ccc(Cl)cc2F)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: XGDBHXGGCVOTPO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.84, ALogP 4.48, HBA 4, HBD 0, PSA 64.35, QED 0.66
Compound (SMILES): CN1CCc2cc(-c3ccc(C(c4ccccc4)N4CCNCC4)cc3)ccc2C1=O
InChIKey: HRURBZJXWNXPLL-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 1653 nM (pChEMBL 5.78000020980835)
Descriptors: MW 411.55, ALogP 3.98, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): c1ccc(C(c2ccc(-c3nn[nH]n3)cc2)N2CCNCC2)cc1
InChIKey: CWSUNZGLCUXPNB-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against human opioid receptor delta 1 using [125I]-[D-Ala2]-deltorphin II as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 320.4, ALogP 1.86, HBA 5, HBD 2, PSA 69.73, QED 0.77
Compound (SMILES): N#Cc1cccc(-c2cc3c(nn2)-c2ccccc2C3=O)c1
InChIKey: ZIWIPZYFJAYVHX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Ability to inhibit Monoamine oxidase A enzyme
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.29, ALogP 3.23, HBA 4, HBD 0, PSA 66.64, QED 0.54
Compound (SMILES): CCOC(=O)CCCn1cc(C#N)c2cc(OC)c(OC)cc2c1=O
InChIKey: INZYIXXPHQCEJL-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 344.37, ALogP 2.23, HBA 7, HBD 0, PSA 90.55, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCCCNOC(=O)CC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.[I-]
InChIKey: SPWQXMJMEFWNBM-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 590.83, ALogP 6.41, HBA 7, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)C2=NO[C@]3(C2)C[C@@H](CNc2ncc[nH]2)N(C(=O)OCc2ccccc2)C3)C(=O)O)c(C)c1
InChIKey: BIEDRWCJOCDGPG-OBFLODNTSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 667.75, ALogP 2.22, HBA 10, HBD 5, PSA 204.41, QED 0.19
Compound (SMILES): COc1ccccc1C1CCN(Cc2nc3ccccc3[nH]2)CC1
InChIKey: QKKFQHBDHBMWGM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 321.42, ALogP 3.95, HBA 3, HBD 1, PSA 41.15, QED 0.79
Compound (SMILES): c1ccc(N2CCN(CCc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: SGQINIGEEAYUDC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 307.4, ALogP 2.32, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): Cc1cc(=O)c(-c2ccc(Cl)c(Cl)c2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: QXJHSRWDYCYSRO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 409.29, ALogP 4.99, HBA 4, HBD 0, PSA 64.35, QED 0.61
Compound (SMILES): Cc1cc(=O)c(Oc2ccc(OC(F)(F)F)cc2)c(-c2ccc(S(C)(=O)=O)cc2)o1
InChIKey: KKQSTHNEWWOUJM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition concentration against cyclooxygenase-1 (COX-1) in human whole blood
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 440.39, ALogP 4.71, HBA 6, HBD 0, PSA 82.81, QED 0.57
Compound (SMILES): COc1ccc2c(c1)c(CCN(C)C)cn2S(=O)(=O)c1ccc(C)cc1
InChIKey: NYUGRZAAEIFCKO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity as displacement of [3H]5-HT binding to 5-hydroxytryptamine 6 receptor in HeLa cells.
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 372.49, ALogP 3.3, HBA 5, HBD 0, PSA 51.54, QED 0.67
Compound (SMILES): CCOC(=O)CCCn1ccc2ccccc2c1=O
InChIKey: JGZUVDLUCGJZID-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 259.3, ALogP 2.34, HBA 4, HBD 0, PSA 48.3, QED 0.77
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NTMZTFRCTPQZQZ-IJZGHAINSA-N
Target: Ribonucleoside-diphosphate reductase large subunit (SINGLE PROTEIN), Mus musculus
UniProt: P07742
Assay: Inhibitory activity of compound against mammalian ribonucleotide reductase; Range is 35-40
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 839.9, ALogP -0.99, HBA 10, HBD 10, PSA 315.6, QED 0.06
Compound (SMILES): Brc1cc(Br)c2[nH]c(CN3CCN(c4ccccn4)CC3)nc2c1
InChIKey: QXIHXJBCHQNHHK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 451.17, ALogP 3.81, HBA 4, HBD 1, PSA 48.05, QED 0.66
Compound (SMILES): CCCCCCCCCCCCCCCNOC(=O)CC1OCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: SAQJYFAVFZBALC-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 592.8, ALogP 5.75, HBA 8, HBD 1, PSA 107.28, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCCCOCC1OCC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: JYUCLZMGVUNUEF-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 591.85, ALogP 7.5, HBA 6, HBD 0, PSA 78.18, QED 0.09
Compound (SMILES): CCCCCCCCCCCCCCCCCNOC(=O)CC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.[I-]
InChIKey: GBQRVUBESKSNSD-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 618.88, ALogP 7.19, HBA 7, HBD 1, PSA 98.05, QED 0.07
Compound (SMILES): CCCCCCCCCCCCCCCNOC(=O)CC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)C1.[Cl-]
InChIKey: AUIAJWWGMMZPSD-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 590.83, ALogP 6.41, HBA 7, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): Fc1ccc2[nH]c(CN3CCN(c4ccccn4)CC3)nc2c1
InChIKey: ZSKFERSPBICNGI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro EC50 tested on HEK293 cells co-transfected with human Dopamine receptor D4.4 using FLIPR assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 311.36, ALogP 2.42, HBA 4, HBD 1, PSA 48.05, QED 0.81
Compound (SMILES): CCOC(=O)CCCn1cc(Br)c2cc(OC)c(OC)cc2c1=O
InChIKey: KKAZUACSUHLBDV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 398.25, ALogP 3.12, HBA 6, HBD 0, PSA 66.76, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[Cl-]
InChIKey: TXJLCOBQFZZDOU-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 563.8, ALogP 6.72, HBA 6, HBD 0, PSA 78.18, QED 0.12
Compound (SMILES): Cc1cc(=O)c(-c2ccccc2)c(-c2ccc(S(N)(=O)=O)cc2)o1
InChIKey: WOUBCNSWPQUAHP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition concentration against cyclooxygenase-2 (COX-2) in human whole blood
Measurement: IC50 = 6890 nM (pChEMBL 5.159999847412109)
Descriptors: MW 341.39, ALogP 2.93, HBA 4, HBD 1, PSA 90.37, QED 0.79
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4cc[nH]n4)c3)c2cc1OCC
InChIKey: KQEIKIGFBVHSFM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of (EGFR) epidermal growth factor receptor tyrosine kinase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 375.43, ALogP 4.56, HBA 6, HBD 2, PSA 84.95, QED 0.49
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4cnc(C)o4)c3)c2cc1OCC
InChIKey: HCRQUXVUWLPHQQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of (EGFR) epidermal growth factor receptor tyrosine kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.44, ALogP 5.13, HBA 7, HBD 1, PSA 82.3, QED 0.47
Compound (SMILES): C(CCCN1CCCNCCNCCCNCC1)CCN1CCCNCCNCCCNCC1
InChIKey: IMAJFVRCEJIPKX-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Binding affinity to CXCR4 (unknown origin) assessed as inhibition constant
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 482.81, ALogP 0.28, HBA 8, HBD 6, PSA 78.66, QED 0.29
Compound (SMILES): CCOc1cc2ncnc(Nc3cccc(-c4cocn4)c3)c2cc1OCC
InChIKey: IOCCYZUACQGGIM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of (EGFR) epidermal growth factor receptor tyrosine kinase
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 376.42, ALogP 4.83, HBA 7, HBD 1, PSA 82.3, QED 0.49
Compound (SMILES): CCCCOC(=O)N1C[C@@]2(CC(C(=O)NC[C@H](NS(=O)(=O)c3c(C)cc(C)cc3C)C(=O)O)=NO2)C[C@H]1CNc1nc2ccccc2[nH]1
InChIKey: KTSCJCLXFWHLBQ-QKNIWELYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of fibrinogen binding to alphaV-beta3 integrin receptor
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 683.79, ALogP 2.97, HBA 10, HBD 5, PSA 204.41, QED 0.17
Compound (SMILES): C(=C/C1CCN(Cc2ccccc2)CC1)\c1noc2ccccc12
InChIKey: ZNARRZNSRNXCPB-ZHACJKMWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition against Acetylcholinesterase (AChE)
Measurement: IC50 = 209.89 nM (pChEMBL 6.679999828338623)
Descriptors: MW 318.42, ALogP 4.75, HBA 3, HBD 0, PSA 29.27, QED 0.69
Compound (SMILES): COc1cc2ccn(CCCC(=O)O)c(=O)c2cc1OC
InChIKey: IHSQYGXLLZSXPW-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.3, ALogP 1.88, HBA 5, HBD 1, PSA 77.76, QED 0.88
Compound (SMILES): CCCCCCCCCCCCCCCCOCC1COC(COC(=O)N(Cc2cccc[n+]2CC)C(C)=O)O1.[I-]
InChIKey: JLUNRNXZTOBQQH-UHFFFAOYSA-M
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibitory activity expressed as the concentration required to inhibit platelet-activating factor (PAF) induced maximum aggregation by 50%
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 563.8, ALogP 6.72, HBA 6, HBD 0, PSA 78.18, QED 0.12
Compound (SMILES): CCOC(=O)CCCCn1ccc2cc(OC)c(OC)cc2c1=O
InChIKey: MRSGYJXFWISKJV-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 333.38, ALogP 2.75, HBA 6, HBD 0, PSA 66.76, QED 0.55
Compound (SMILES): CN1C2CCC1C(C(=O)OCCc1ccccc1)C(OC(=O)c1ccccc1)C2
InChIKey: WSTBUYSFCXEAIP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at the Dopamine transporter in rat striata by inhibition of 0.5 nM [3H]WIN-35428 binding
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 393.48, ALogP 3.48, HBA 5, HBD 0, PSA 55.84, QED 0.7
Compound (SMILES): CN1CCN(C2=Nc3ccc(F)cc3Sc3ccccc32)CC1
InChIKey: FNMMIUDLKSABOJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of spiropiperidone binding at dopamine receptor D2 of rat.
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 327.43, ALogP 3.62, HBA 4, HBD 0, PSA 18.84, QED 0.74
Compound (SMILES): CCOC(=O)CCCOc1nc(Nc2ccc(Br)cc2)nc2cc(OC)c(OC)cc12
InChIKey: SACHOXIYVRLBLJ-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 490.35, ALogP 4.88, HBA 8, HBD 1, PSA 91.8, QED 0.32
Compound (SMILES): CCOC(=O)CCCOc1nc(Nc2ccccc2)nc2cc(OC)c(OC)cc12
InChIKey: NZXZEYGXXZAAEE-UHFFFAOYSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: The compound was tested in vitro for inhibitory activity against Tumor necrosis factor alpha from human PMBC cell line by ELISA test.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 411.46, ALogP 4.11, HBA 8, HBD 1, PSA 91.8, QED 0.39