lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2O)CC1
InChIKey: XDLONFWTAWHJIX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human 5-hydroxytryptamine 1A receptor was measured using [3H]-8-hydroxy-2-(di-n-propylamine) tetraline [3H]8-OH-DPAT) as radioligand
Measurement: Ki = 1.36 nM (pChEMBL 8.869999885559082)
Descriptors: MW 371.48, ALogP 2.22, HBA 5, HBD 1, PSA 64.09, QED 0.82
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(F)ccc2F)CC1
InChIKey: NWSVOKGXCYCZTI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 391.46, ALogP 2.8, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2C2CC2)CC1
InChIKey: IXXRJDPEMQTXTR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 395.55, ALogP 3.4, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c1
InChIKey: HCZZACRTGWSLPL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 402.35, ALogP 5.61, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccs1
InChIKey: MWZFSVMDXHMRHG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 373.44, ALogP 4.6, HBA 6, HBD 2, PSA 79.8, QED 0.53
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1CN2C
InChIKey: ODPKAIDRLKQEGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor in striatum membranes of guinea-pig brain was evaluated
Measurement: Ki = 82.55 nM (pChEMBL 7.079999923706055)
Descriptors: MW 324.81, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: LAZUXKZZDKCHKK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 424.37, ALogP 3.82, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: IVMAVCHNIRPHMA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 452.43, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2Br)CC1
InChIKey: ZWLNTIYBKQAWAA-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 434.38, ALogP 3.28, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CN(CCN1C(=O)CC2(CCCC2)CC1=O)CCN(C)c1cc(Cl)ccc1Cl
InChIKey: IOLUHLGDTSFFNV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 16.38 nM (pChEMBL 7.789999961853027)
Descriptors: MW 426.39, ALogP 4.07, HBA 4, HBD 0, PSA 43.86, QED 0.62
Compound (SMILES): Cc1ccc(Cl)cc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: RURCUXSXKOFVNM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 403.95, ALogP 3.48, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc([N+](=O)[O-])ccc2Cl)CC1
InChIKey: XUSSJIRIJFBRBH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 18.19 nM (pChEMBL 7.739999771118164)
Descriptors: MW 434.92, ALogP 3.08, HBA 6, HBD 0, PSA 87, QED 0.4
Compound (SMILES): COc1ccc(/C=C/c2ccc(/C=C/c3ccc(OC)c(C(=O)O)c3)c(I)c2)cc1C(=O)O
InChIKey: VBKPAELBRQCOJD-PRKJJMSOSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for aggregates of amyloid beta compared to [125I]IMSB
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 556.35, ALogP 6.05, HBA 4, HBD 2, PSA 93.06, QED 0.26
Compound (SMILES): CN1CCN(c2ccc(-c3nc4ccc(Br)cc4s3)cc2)CC1
InChIKey: CLTHVXHFUZWNAX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for aggregates of amyloid beta compared to [125I]IMSB
Measurement: Ki > 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 388.33, ALogP 4.48, HBA 4, HBD 0, PSA 19.37, QED 0.65
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(I)cc3s2)cc1
InChIKey: FGQRNGPGBIJMET-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for aggregates of amyloid beta compared to [125I]IMSB
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 380.25, ALogP 4.63, HBA 3, HBD 0, PSA 16.13, QED 0.6
Compound (SMILES): CN(C)c1ccc(-c2nc3ccc(Br)cc3s2)cc1
InChIKey: XTXFRDAVOASSRM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant for amyloid beta compared to [125I]TZDM
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 333.25, ALogP 4.79, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: SYPZJTHVWQUCJS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 1.72 nM (pChEMBL 8.760000228881836)
Descriptors: MW 438.4, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@@H](N3CCC(c4ccccn4)CC3)C2)C(=O)N1
InChIKey: FPRCXYVVQHMAFI-ISCCLHIJSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 583.64, ALogP 4.01, HBA 7, HBD 2, PSA 113.1, QED 0.47
Compound (SMILES): O=C(O)c1cc(/N=N/c2ccc(-c3ccc(/N=N/c4ccc(O)c(C(=O)O)c4)cc3)cc2)ccc1O
InChIKey: XFFSCOOTVXBLCK-QAVVBOBSSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition constant of compound on ligand binding to aggregates of Amyloid beta was measured by comparing with [125I]IMSB
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 482.45, ALogP 6.99, HBA 8, HBD 4, PSA 164.5, QED 0.21
Compound (SMILES): Cc1ccc2c(c1)sc(-c1ccc(N(C)C)cc1)[n+]2C
InChIKey: FXEKRIDRIFBJOR-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Binding affinity to amyloid beta (1 to 40) (unknown origin) fibrils
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): CC(=O)Nc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: DZCRLOVBBXWFEC-RIHNOLBDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined towards opioid receptor kappa 1 using [3H]U-69593 as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 312.46, ALogP 3.58, HBA 2, HBD 1, PSA 32.34, QED 0.93
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OVRRAJPGDYSIJW-DQNHKJGCSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 374.53, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Nc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GSRVQMUJFNWZGO-XFWGSAIBSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined towards opioid receptor kappa 1 using [3H]U-69593 as radioligand
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 340.42, ALogP 1.4, HBA 5, HBD 2, PSA 75.79, QED 0.8
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1
InChIKey: GSQOBTOAOGXIFL-LFIBNONCSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 322.36, ALogP 2.75, HBA 4, HBD 3, PSA 93.35, QED 0.33
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: NCDNCNXCDXHOMX-XGKFQTDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Dissociation constant obtained by inhibition of mutant HIV-protease (V-18)
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 720.96, ALogP 5.91, HBA 9, HBD 4, PSA 145.78, QED 0.11
Compound (SMILES): COCCOc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: QZGTXNUNYCKMJC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against chicken liver dihydrofolate reductase
Measurement: Ki = 64565.42 nM (pChEMBL 4.190000057220459)
Descriptors: MW 304.35, ALogP 1.27, HBA 7, HBD 2, PSA 105.51, QED 0.74
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1O
InChIKey: RMLFIHMTVRNTMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) from rat liver
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 246.27, ALogP 0.95, HBA 6, HBD 3, PSA 107.28, QED 0.74
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)ccc3n2)cc1
InChIKey: SEKOFPJLRLFURL-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity for human Estrogen receptor beta
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1
InChIKey: HKHOVJYOELRGMV-XYOKQWHBSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 280.28, ALogP 2.64, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccccc1Cl
InChIKey: JVRJGQNWQLITMA-YRNVUSSQSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 299.71, ALogP 3.54, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CC(CN1CCN(c2cc(Cl)ccc2Cl)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: RPADCEVSPXUEKK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 186.68 nM (pChEMBL 6.730000019073486)
Descriptors: MW 438.4, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): Cc1cc(C)c(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c(C)c1
InChIKey: CVJUVNFCJFFASS-OVCLIPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibition of HER1 autophosphorylation.
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 307.35, ALogP 3.81, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1cccs1
InChIKey: CPXCUSISXFTYFB-UXBLZVDNSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 271.3, ALogP 2.95, HBA 5, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CC(C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NEHWBYHLYZGBNO-BVEPWEIPSA-N
Target: Alpha-galactosidase A (SINGLE PROTEIN), Homo sapiens
UniProt: P06280
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 711.87, ALogP 0.88, HBA 8, HBD 8, PSA 240.21, QED 0.06
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]2c3ccccc3CC[C@H]21
InChIKey: DMJWENQHWZZWDF-MJGOQNOKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal homogenate dopamine receptor D2
Measurement: Ki = 3046 nM (pChEMBL 5.519999980926514)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccccn1
InChIKey: CRZRMVSMWOPQQN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)CC1=O.[I-]
InChIKey: NKTABTULGYDLJD-WSZWBAFRSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity to m-AcChR subtype Muscarinic acetylcholine receptor M3 of rat sabmandibular glands
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 172.25, ALogP 0.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: WOTQTCOGYGHNIU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 413.56, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: WSDDCSPJUMHQSE-KPKJPENVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibition of ERBB2 receptor kinase autophosphorylation.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 310.27, ALogP 2.8, HBA 6, HBD 2, PSA 124.46, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ncn(C)c3C[C@@H]2C(=O)O)cc1
InChIKey: FSKXYSMYBLXDDL-CQSZACIVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 0.63, HBA 6, HBD 1, PSA 101.73, QED 0.87
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@H]21
InChIKey: DMJWENQHWZZWDF-IEBWSBKVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal homogenate dopamine receptor D2
Measurement: Ki = 16317 nM (pChEMBL 4.789999961853027)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1N(C)C2
InChIKey: FHXPPFXANSSYNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity towards 5-HT4 receptor in striatum membranes of guinea-pig brain was evaluated
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 324.81, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): c1ccc(Nc2nccc(-c3cccnc3)n2)cc1
InChIKey: IJAJKPWVXDRQIB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 248.29, ALogP 3.28, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Clc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: MUKRZDJVCRWCLZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 282.73, ALogP 3.94, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): C[C@@H]1O[C@@H](C[N+](C)(C)C)CC1=O.[I-]
InChIKey: NKTABTULGYDLJD-KZYPOYLOSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity against m-AcChR subtype Muscarinic acetylcholine receptor M3 of rat sabmandibular glands
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 172.25, ALogP 0.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): C[C@H]1O[C@H](C[N+](C)(C)C)CC1=O.[I-]
InChIKey: NKTABTULGYDLJD-WLYNEOFISA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity against m-AcChR subtype Muscarinic acetylcholine receptor M3 of rat sabmandibular glands
Measurement: Ki = 21180 nM (pChEMBL 4.670000076293945)
Descriptors: MW 172.25, ALogP 0.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]2c3ccccc3CC[C@@H]21
InChIKey: DMJWENQHWZZWDF-HKUYNNGSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from rat striatal homogenate dopamine receptor D2
Measurement: Ki = 9073 nM (pChEMBL 5.039999961853027)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChIKey: XGALLCVXEZPNRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(Cl)cc3)n2)c1
InChIKey: YWEZKJXXUFLVIU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.76, ALogP 5.78, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): N#Cc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: FIKCUNQQOIUGKX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 213.6 nM (pChEMBL 6.670000076293945)
Descriptors: MW 380.49, ALogP 2.39, HBA 5, HBD 0, PSA 67.65, QED 0.75
Compound (SMILES): O=C1CC2(CCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: VRQYVXIQZGEPQK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 2.65 nM (pChEMBL 8.579999923706055)
Descriptors: MW 410.35, ALogP 3.43, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
InChIKey: DMJWENQHWZZWDF-PKOBYXMFSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Binding affinity to dopamine D5 receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Nc1ccc2cc3ccc(N)cc3nc2c1
InChIKey: WDVSHHCDHLJJJR-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 209.25, ALogP 2.55, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccncc1
InChIKey: MZJIJJIHVGGOAC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@H](N3CCC(C#N)(c4ccccc4)CC3)C2)C(=O)N1
InChIKey: UMVYPFAJDLQOIO-LXWOLXCRSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 607.66, ALogP 4.29, HBA 7, HBD 2, PSA 124, QED 0.45
Compound (SMILES): Cc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: GUUIENZLFCYGEL-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 2.16 nM (pChEMBL 8.670000076293945)
Descriptors: MW 369.51, ALogP 2.83, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2ccccc2Cl)CC1
InChIKey: QGNJCJCADQNVJR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 1.11 nM (pChEMBL 8.960000038146973)
Descriptors: MW 388.94, ALogP 4.23, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O.[I-]
InChIKey: PMFYONXEPDMBPE-CTERPIQNSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity against muscarinic acetylcholine receptor M2 of rat heart.
Measurement: Ki = 21600 nM (pChEMBL 4.670000076293945)
Descriptors: MW 174.26, ALogP 0.23, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: RUZDLQFYMAFCOE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.3, ALogP 4.52, HBA 5, HBD 1, PSA 59.93, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: WLGHWBDELZLKGW-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2ccccc2)CC1
InChIKey: YQHUEAFWSKZKDZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 3.66 nM (pChEMBL 8.4399995803833)
Descriptors: MW 354.49, ALogP 3.58, HBA 3, HBD 0, PSA 40.62, QED 0.78
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2cc(Cl)ccc2Cl)CC1
InChIKey: OHZRADJFNIULBZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 423.38, ALogP 4.88, HBA 3, HBD 0, PSA 40.62, QED 0.65
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)C1CCCCC1
InChIKey: YDUUIKKCZDDRLN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 373.46, ALogP 4.8, HBA 5, HBD 2, PSA 79.8, QED 0.67
Compound (SMILES): C[C@H]1O[C@@H](C[N+](C)(C)C)CC1=O.[I-]
InChIKey: NKTABTULGYDLJD-SCLLHFNJSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Binding affinity against m-AcChR subtype Muscarinic acetylcholine receptor M3 of rat sabmandibular glands
Measurement: Ki = 9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 172.25, ALogP 0.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): NCC1(CC(=O)O)CCCCC1
InChIKey: UGJMXCAKCUNAIE-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Mus musculus
UniProt: O08532
Assay: Displacement of [3H]L-leucine from alpha-2delta containing calcium channel in murine brain
Measurement: Ki = 120.23 nM (pChEMBL 6.920000076293945)
Descriptors: MW 171.24, ALogP 1.37, HBA 2, HBD 2, PSA 63.32, QED 0.67
Compound (SMILES): CCO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIKey: NLYNIRQVMRLPIQ-XQLAAWPRSA-N
Target: Cytochrome P450 2D4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64680
Assay: Inhibition of CYP2D4 in rat liver microsome using dextromethorphan as substrate by HPLC-PDA analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 312.41, ALogP 3.23, HBA 5, HBD 0, PSA 46.15, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCN2CCC3(CCCC3)CC2=O)CC1
InChIKey: FEWRBUTUYATDFG-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 371.53, ALogP 3, HBA 4, HBD 0, PSA 36.02, QED 0.8
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: SOUVKJLYRGDDOT-XJGOYTCSSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 608.65, ALogP 3.43, HBA 8, HBD 2, PSA 127.24, QED 0.46
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: SOUVKJLYRGDDOT-TYPXCFOJSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 608.65, ALogP 3.43, HBA 8, HBD 2, PSA 127.24, QED 0.46
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@H](N3CCN(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: SOUVKJLYRGDDOT-WENCSYSZSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 608.65, ALogP 3.43, HBA 8, HBD 2, PSA 127.24, QED 0.46
Compound (SMILES): CCCCCC(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: DGMAXJPIGMQHRJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 361.45, ALogP 4.8, HBA 5, HBD 2, PSA 79.8, QED 0.56
Compound (SMILES): CC(C)/N=C(/Nc1nc2nc(NCCCN3CCN(C)CC3)ncc2cc1-c1c(Cl)cccc1Cl)NC(C)C
InChIKey: REFGSJLMEHGIDI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 572.59, ALogP 5.22, HBA 7, HBD 3, PSA 93.6, QED 0.18
Compound (SMILES): CN1CCN(Cc2ccc(C(=O)Nc3cccc(Nc4nccc(-c5cccnc5)n4)c3)cc2)CC1
InChIKey: JHMBUEWQJDGKGS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 479.59, ALogP 4.28, HBA 7, HBD 2, PSA 86.28, QED 0.41
Compound (SMILES): CN1CCN(CCCNc2ncc3cc(-c4c(Cl)cccc4Cl)c(/N=C(/N)Nc4ccccc4)nc3n2)CC1
InChIKey: CYXWKNGEVVRUQT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Ability to prevent phosphorylation of avian c-Src TK
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 564.53, ALogP 5.11, HBA 7, HBD 3, PSA 107.59, QED 0.15
Compound (SMILES): NCCCn1ccc2c(-c3ccnc(Nc4cccc(OC(F)(F)C(F)F)c4)n3)cccc21
InChIKey: HNAIZJDQDDXEGC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 459.45, ALogP 5.43, HBA 6, HBD 2, PSA 77.99, QED 0.33
Compound (SMILES): c1cncc(-c2ccnc(Nc3cccc(-n4ccnc4)c3)n2)c1
InChIKey: IDWXVEDTQPGXCG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 314.35, ALogP 3.47, HBA 6, HBD 1, PSA 68.52, QED 0.62
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2)CC1
InChIKey: UWNYSEQNXHRAOC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 4.32 nM (pChEMBL 8.369999885559082)
Descriptors: MW 355.48, ALogP 2.52, HBA 4, HBD 0, PSA 43.86, QED 0.78
Compound (SMILES): O=C1CCCC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: OATZTRPAOPUZBS-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 370.28, ALogP 2.65, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccnc1
InChIKey: QOFWWNRCEIPMLU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccc(F)cc1
InChIKey: MBAORQXUHJBLIE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 385.4, ALogP 4.67, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: DABSIMIABRDOKT-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 389.93, ALogP 3.17, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C(O)c1ccccc1C(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: JNCJUEUWCTYNPP-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.42, ALogP 4.23, HBA 6, HBD 3, PSA 117.1, QED 0.43
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(F)cc2)CC1
InChIKey: YSLMGFFVMWWPSA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3ccccn3)n2)c1
InChIKey: DTCFXYVLDFXFEA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): c1cc(Nc2nccc(-c3cccnc3)n2)cc(OCCn2ccnc2)c1
InChIKey: LIMBOIOWYJOOIC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 358.41, ALogP 3.56, HBA 7, HBD 1, PSA 77.75, QED 0.54
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: ATIJQZLSMDZBIR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 2.02 nM (pChEMBL 8.699999809265137)
Descriptors: MW 389.93, ALogP 3.17, HBA 4, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCN(Cc4ccccc4)CC3)CC2=O)CC1
InChIKey: CSAAHSGMWAZWDZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 35.11 nM (pChEMBL 7.460000038146973)
Descriptors: MW 490.65, ALogP 3.25, HBA 6, HBD 0, PSA 56.33, QED 0.56
Compound (SMILES): O=C1CC2(CCCCC2)CC(=O)N1CCN1CCN(c2ccccc2Cl)CC1
InChIKey: NEUNGUZCDMOARR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 2.88 nM (pChEMBL 8.539999961853027)
Descriptors: MW 403.95, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CCC1(C)CC(=O)N(CCN2CCN(c3cc(Cl)ccc3Cl)CC2)C(=O)C1
InChIKey: OPNJYTBFAIGRFB-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 412.36, ALogP 3.68, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: ZWUHAYMICLJFRN-PSCZMIBCSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of [35S]-labeled SH2-GST Src binding to phospho-PDGF receptor intracellular domain
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 837.72, ALogP -0.37, HBA 10, HBD 11, PSA 352.23, QED 0.06
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCN(C(C)=O)CC3)CC2=O)CC1
InChIKey: YKHNMLLSJVJESN-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 429.4 nM (pChEMBL 6.369999885559082)
Descriptors: MW 442.56, ALogP 1.59, HBA 6, HBD 0, PSA 73.4, QED 0.65
Compound (SMILES): COc1ccccc1N1CCN(CCN2C(=O)CC3(CCNCC3)CC2=O)CC1
InChIKey: DYAIXJSMQOGHAZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 71.67 nM (pChEMBL 7.139999866485596)
Descriptors: MW 400.52, ALogP 1.34, HBA 6, HBD 1, PSA 65.12, QED 0.75
Compound (SMILES): Cc1[nH]c2nc(N)nc(O)c2c1Sc1ccncc1
InChIKey: UDVUNRHQICGCBT-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Escherichia coli
UniProt: C3SWJ7
Assay: The inhibitory concentration of compound was evaluated on Escherichia coli Thymidylate synthase
Measurement: IC50 > 29000 nM (pChEMBL 4.538000106811523)
Descriptors: MW 273.32, ALogP 2.1, HBA 6, HBD 3, PSA 100.71, QED 0.66
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: QGIRAHZKAGRURU-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): COc1cccc(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)c1
InChIKey: NJWNDAGSUKNZKV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 385.51, ALogP 2.53, HBA 5, HBD 0, PSA 53.09, QED 0.73
Compound (SMILES): O=C1CC2(CCCCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: XLTTZOVFXUSDEW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 2.21 nM (pChEMBL 8.65999984741211)
Descriptors: MW 438.4, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: ZQTRXPRIWRFHRY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src-tyrosine kinase.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.3, ALogP 2.86, HBA 5, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): Nc1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: MDYKWTJHVLZUAH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of the platelet-derived growth factor receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 263.3, ALogP 2.86, HBA 5, HBD 2, PSA 76.72, QED 0.71
Compound (SMILES): CC(O)(c1ccccc1)c1ccc(C(Cc2cc[n+]([O-])cc2)c2ccc(OC(F)F)c(OC(F)F)c2)cn1
InChIKey: ZYHYJLXHCQUEQV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: In vitro inhibitory activity against Phosphodiesterase 4A (PDE4)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 528.5, ALogP 5.55, HBA 5, HBD 1, PSA 78.52, QED 0.17
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@@H]2CC[C@@H](N3CCC(c4ccccc4C#N)CC3)C2)C(=O)N1
InChIKey: JWAHBXONODWUEH-SGQNLQFHSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]HEAT from human Alpha-1D adrenergic receptor stably expressed in HL cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 607.66, ALogP 4.49, HBA 7, HBD 2, PSA 124, QED 0.44
Compound (SMILES): Brc1ccc(C2CC3CCC2N3)cn1
InChIKey: GHTXQOXSFHBVIU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 0.22 nM (pChEMBL 9.65999984741211)
Descriptors: MW 253.14, ALogP 2.45, HBA 2, HBD 1, PSA 24.92, QED 0.78
Compound (SMILES): Oc1ccc(C2CC3CCC2N3)cn1
InChIKey: DFBQWJREWVWEKO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki ~ 100 nM (pChEMBL 7)
Descriptors: MW 190.25, ALogP 1.4, HBA 3, HBD 2, PSA 45.15, QED 0.7
Compound (SMILES): CC(C)(C(=O)c1cccnc1)c1cccnc1
InChIKey: FJLBFSROUSIWMA-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human aldosterone synthase expressed in V79 MZ cells pretreated with compound for 1 hr followed by addition of 500 nM 11-deoxycorticosterone for 1hr by HPLC analysis
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 226.28, ALogP 2.64, HBA 3, HBD 0, PSA 42.85, QED 0.76
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: VTMJLOMESRVYBL-HKWRFOASSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 441.6, ALogP 3.67, HBA 4, HBD 2, PSA 82.27, QED 0.64
Compound (SMILES): Fc1ccc(C2CC3CCC2N3)cn1
InChIKey: DCJIJGZSYBOUGL-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha3-beta4 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 192.24, ALogP 1.83, HBA 2, HBD 1, PSA 24.92, QED 0.69
Compound (SMILES): c1cncc(C2CC3CCC2N3)c1
InChIKey: GYACOUGJSVTBRX-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Effective concentration against alpha3-beta4 nicotinic acetylcholine receptor (nAChR) expressed in Xenopus oocytes
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 174.25, ALogP 1.69, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O)ccc12
InChIKey: PVFGJHYLIHMCQD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human recombinant ARTD1 by fluorescence assay
Measurement: IC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): CC1(C)Cc2c(-c3ccccc3)c(-c3ccc(Cl)cc3)c(CC(=O)O)n2C1
InChIKey: UAWXGRJVZSAUSZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human 5-lipoxygenase in human cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 379.89, ALogP 5.68, HBA 2, HBD 1, PSA 42.23, QED 0.63
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCC(N)=O)CCCC3)C(=O)N2
InChIKey: VJHWNDGPWFUUKL-WJDWOHSUSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 428.51, ALogP 1.71, HBA 4, HBD 4, PSA 134.15, QED 0.52
Compound (SMILES): Fc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: VJEHPMOIYSUGSJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta4 using 0.5 nM [3H]epibatidine
Measurement: Ki = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN(C)C)CCCC3)C(=O)N2
InChIKey: KNRLVDRDQDJIMP-RGEXLXHISA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 442.59, ALogP 2.79, HBA 4, HBD 3, PSA 94.3, QED 0.57
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1.O=S(=O)(O)CCO
InChIKey: NYRHYBFMOOPIRI-UHFFFAOYSA-N
Target: Breast cancer type 1 susceptibility protein (SINGLE PROTEIN), Homo sapiens
UniProt: P38398
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BRCT-Phosphoprotein Interaction (Green Fluorophore). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CN1CCOCC1)CCCC3)C(=O)N2
InChIKey: GHWPJPRJEAOHFY-AQTBWJFISA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 456.57, ALogP 2.13, HBA 5, HBD 3, PSA 103.53, QED 0.6
Compound (SMILES): CNS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CCCN1CCN(CC(=O)O)CC1)CCCC3)C(=O)N2
InChIKey: BPMIILWVKNVIKR-JWGURIENSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 541.67, ALogP 1.93, HBA 6, HBD 4, PSA 134.84, QED 0.36
Compound (SMILES): Cc1csc(-c2cc(-c3ccncc3)c(-c3ccncc3)n(C)c2=O)n1
InChIKey: QAMANTJYKWSLNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from human GABA-A receptor alpha-5-beta-3-gamma-2 subunits expressed in L(tk-) cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 360.44, ALogP 3.94, HBA 6, HBD 0, PSA 60.67, QED 0.56
Compound (SMILES): OC(CCCN1CCCCC1)(c1ccccc1)c1ccccc1
InChIKey: OGAKLTJNUQRZJU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.45, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): O=S(=O)(OC(F)(F)F)c1ccc(C2CC3CCC2N3)cn1
InChIKey: GBKRMFYJUBHTAK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity towards rat Nicotinic acetylcholine receptor alpha4-beta2 expressed in Xenopus oocytes using [3H]epibatidine as radioligand
Measurement: Ki ~ 100 nM (pChEMBL 7)
Descriptors: MW 322.31, ALogP 1.91, HBA 5, HBD 1, PSA 68.29, QED 0.86
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCOC(C)=O)Cc2ccccc2)c1
InChIKey: QKBISNUGIKKCIM-QVIHXGFCSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 19400 nM (pChEMBL 4.710000038146973)
Descriptors: MW 467.96, ALogP 4.59, HBA 8, HBD 2, PSA 132.08, QED 0.27
Compound (SMILES): Clc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: CCCKJPGFLXNAOM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: In vitro binding affinity towards rat Nicotinic acetylcholine receptor alpha2-beta2 using 0.5 nM [3H]epibatidine
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 284.79, ALogP 4.01, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Clc1ccc([C@@H]2C[C@H]3CC[C@@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-UTLUCORTSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from Alpha3 Beta4 Nicotinic acetylcholine receptor of rat brain homogenates
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CCS(=O)(=O)c1ccc2c(c1)/C(=C/c1[nH]c3c(c1CN1CCOCC1)CCCC3)C(=O)N2
InChIKey: DDQFACKDLYLRGU-RGEXLXHISA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibitory activity against Fyn tyrosine kinase
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.58, ALogP 3.01, HBA 5, HBD 2, PSA 91.5, QED 0.68