lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C
InChIKey: UCRMCWFIVZYPFA-LGXQCQDRSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 1.74 nM (pChEMBL 8.760000228881836)
Descriptors: MW 884.99, ALogP -2.43, HBA 12, HBD 12, PSA 379.74, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cccs1)C(N)=O
InChIKey: OZXIYZNXXYARHF-UWVGGRQHSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 315.42, ALogP -0.3, HBA 5, HBD 4, PSA 101.29, QED 0.52
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc2[nH]nnc2c1
InChIKey: IQTIGUJOCAYBRM-HOTGVXAUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 412.48, ALogP 0.2, HBA 6, HBD 5, PSA 142.86, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cccnc1)C(N)=O
InChIKey: XPFLLGLMZSJNSD-QWRGUYRKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 310.38, ALogP -0.97, HBA 5, HBD 4, PSA 114.18, QED 0.49
Compound (SMILES): CN1CCN(c2nc(Cl)cc(-c3cccs3)n2)CC1
InChIKey: JOGIFICSDLMGIB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity at 5-hydroxytryptamine 2A receptor of the rat brain cortex was assessed on the basis of their ability to displace [3H]ketanserin
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 294.81, ALogP 2.61, HBA 5, HBD 0, PSA 32.26, QED 0.8
Compound (SMILES): NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1/C=C1\N=C(c2ccc(Cl)cc2Cl)OC1=O
InChIKey: VZAJZSFYWRYCAG-IRHGGOMRSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 517.37, ALogP 2.52, HBA 7, HBD 3, PSA 134.32, QED 0.38
Compound (SMILES): CNC(N)NCCCC(N)C(=O)O
InChIKey: SMONFGYPYKQOSJ-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Compound was tested for its inhibitory activity against macrophage NO2- synthesis
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 190.25, ALogP -1.77, HBA 5, HBD 5, PSA 113.4, QED 0.24
Compound (SMILES): NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSCC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: NRBXOSOPTQPWTR-QXOHNXFISA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 994.17, ALogP -2.08, HBA 14, HBD 12, PSA 371.54, QED 0.03
Compound (SMILES): NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MOWLXRKCNYCJBA-TXBOPMPESA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 980.14, ALogP -2.47, HBA 14, HBD 12, PSA 371.54, QED 0.02
Compound (SMILES): CC/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: GKGJGADBSLAYAC-XCAPMEMOSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 555.43, ALogP 2.76, HBA 7, HBD 3, PSA 134.32, QED 0.34
Compound (SMILES): Cc1ccc(C)c(COCC(N)C(c2ccccc2)c2ccccc2)c1
InChIKey: YCFJTEZSPZUZOJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 345.49, ALogP 4.98, HBA 2, HBD 1, PSA 35.25, QED 0.66
Compound (SMILES): CC/C(=C1/N=C(c2ccc(Cl)cc2Cl)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: CCBBMWFRWVDOGI-WMWZOTROSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 531.4, ALogP 2.91, HBA 7, HBD 3, PSA 134.32, QED 0.35
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(F)cc1
InChIKey: ALUHXQXQTNRXQL-KPKJPENVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory activity tested against protein kinase HER-2
Measurement: IC50 = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 283.26, ALogP 3.03, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CC(NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1
InChIKey: UMGQVUWXNOJOSJ-OQLLNIDSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 308.34, ALogP 2.88, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): COc1ccc(-c2c3c4cc(OC)c(OS(=O)(=O)[O-])cc4oc(=O)c3n3ccc4cc(OC)c(OC)cc4c23)cc1O.[Na+]
InChIKey: XFFQTURHMBFHKK-UHFFFAOYSA-M
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against integrase as yield of terminal cleavage products
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 593.57, ALogP 4.94, HBA 11, HBD 2, PSA 155.37, QED 0.19
Compound (SMILES): NC(COCc1cccc(I)c1)C(c1ccccc1)c1ccccc1
InChIKey: HDRZMSGUAKJYEE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 443.33, ALogP 4.97, HBA 2, HBD 1, PSA 35.25, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCNC(C)(CO)CO
InChIKey: YVOYJUFXYUNMMY-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 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 450.9, ALogP 2.89, HBA 8, HBD 4, PSA 108.76, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: HFQHGGZJZTXYKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: CAXAOIUOYPZXNV-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 389.43, ALogP 1.27, HBA 5, HBD 3, PSA 115.81, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccccc1
InChIKey: ALUHGPANWKZMAA-OAHLLOKOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 332.38, ALogP 1.31, HBA 4, HBD 2, PSA 86.71, QED 0.66
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)N)ccc3C[C@H]2C(=O)NO)cc1
InChIKey: MKTUSESWUSYVIL-SGTLLEGYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 448.5, ALogP 0.6, HBA 7, HBD 4, PSA 151.06, QED 0.37
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1cc(Br)c(Br)s1
InChIKey: YOFBHXUFTFPQDW-LLVKDONJSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 496.2, ALogP 2.89, HBA 5, HBD 2, PSA 86.71, QED 0.51
Compound (SMILES): COc1ccccc1OCCNCCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: DPIGTZTZLGWBTO-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 360.45, ALogP 2.37, HBA 5, HBD 1, PSA 67.87, QED 0.57
Compound (SMILES): CN(CCOc1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: TZYSFWCODVUWBW-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 = 414.1 nM (pChEMBL 6.380000114440918)
Descriptors: MW 413.35, ALogP 4.01, HBA 4, HBD 0, PSA 49.85, QED 0.63
Compound (SMILES): CCCCCCCCCC(=O)N[C@H](CNC1CC(CO)C(O)C(O)C1O)[C@@H](O)c1ccccc1
InChIKey: GAMMSBFIYZWADF-PVIFHYDFSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound tested for inhibitory activity against beta-glucocerebrosidase enzyme
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 480.65, ALogP 1.4, HBA 7, HBD 7, PSA 142.28, QED 0.19
Compound (SMILES): COc1ccc([C@H]2CC[C@H](c3ccc(OC)c(OC)c3)O2)cc1OC
InChIKey: QJCGZUKQWHTSOT-HZPDHXFCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF receptor binding to rabbit platelet plasma membranes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 344.41, ALogP 4.31, HBA 5, HBD 0, PSA 46.15, QED 0.78
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: YNIYVMWQXYYOIY-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 = 12.66 nM (pChEMBL 7.900000095367432)
Descriptors: MW 424.37, ALogP 3.82, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2F)CC1
InChIKey: CYDFRMLIERPUGG-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.47, ALogP 2.66, HBA 4, HBD 0, PSA 43.86, QED 0.76
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCCN(c2ccccc2Cl)CC1
InChIKey: YSSOQZSAWAKBHU-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 = 295.1 nM (pChEMBL 6.53000020980835)
Descriptors: MW 403.95, ALogP 3.56, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): CN(CCCOc1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: OKRVZIFVSGDYMZ-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 = 110.41 nM (pChEMBL 6.960000038146973)
Descriptors: MW 427.37, ALogP 4.4, HBA 4, HBD 0, PSA 49.85, QED 0.46
Compound (SMILES): COc1ccccc1OCCN(C)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: VNNMLVMVVPXAQV-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 374.48, ALogP 2.72, HBA 5, HBD 0, PSA 59.08, QED 0.66
Compound (SMILES): CC/C(=C1/N=C(c2ccc(Br)cc2)OC1=O)N1CC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: LLYBVIZEUYPKKP-WMWZOTROSA-N
Target: Methionine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: P56192
Assay: Inhibition of Staphylococcus aureus methionyl-tRNA synthetase (SaMetRS)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 541.4, ALogP 2.37, HBA 7, HBD 3, PSA 134.32, QED 0.35
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: BSFVNTMWZAAILN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 397.44, ALogP 4.54, HBA 6, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): NCCCNC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VGAJUPSWPIGTMF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 348.41, ALogP 2.36, HBA 6, HBD 3, PSA 105.82, QED 0.57
Compound (SMILES): O=C(O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VXHBPYDHFUNZCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 292.3, ALogP 2.98, HBA 5, HBD 2, PSA 88, QED 0.77
Compound (SMILES): COC(=O)c1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: VKYYLDREEKEXRF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 306.33, ALogP 3.07, HBA 6, HBD 1, PSA 77, QED 0.75
Compound (SMILES): COc1cc(/C=N\OC/C=C/C=C(\C)CCC(O)c2cccs2)cc(OC)c1OC
InChIKey: DHZDJFQCAFAICW-DXXLYGDBSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Ability to inhibit the GTP/glutamate-induced polymerization of tubulin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 431.55, ALogP 5.14, HBA 7, HBD 1, PSA 69.51, QED 0.22
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2O)CC1
InChIKey: XDLONFWTAWHJIX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]prazosin from recombinant human alpha-1d adrenergic receptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity for human Alpha-1D adrenergic receptor
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
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(c2c(Cl)cccc2Cl)CC1
InChIKey: LAONLJLGRHVSLN-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 = 29.85 nM (pChEMBL 7.53000020980835)
Descriptors: MW 424.37, ALogP 3.82, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCNCCOc1cc(Cl)ccc1Cl
InChIKey: LCWFAMJVXXNZKV-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 = 207.2 nM (pChEMBL 6.679999828338623)
Descriptors: MW 399.32, ALogP 3.67, HBA 4, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): COc1cc(C2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OC
InChIKey: YCCPYTPBHUIHGW-AAFJCEBUSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF receptor binding to rabbit platelet plasma membranes
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 404.46, ALogP 4.33, HBA 7, HBD 0, PSA 64.61, QED 0.65
Compound (SMILES): COc1ccc(C2CC[C@H](c3ccc(OC)c(OC)c3)O2)cc1OC
InChIKey: QJCGZUKQWHTSOT-AAFJCEBUSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF receptor binding to rabbit platelet plasma membranes
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 344.41, ALogP 4.31, HBA 5, HBD 0, PSA 46.15, QED 0.78
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CNC1CC(CO)C(O)C(O)C1O)[C@H](O)c1ccccc1
InChIKey: GAMMSBFIYZWADF-WRANOITESA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound tested for inhibitory activity against beta-glucocerebrosidase enzyme
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 480.65, ALogP 1.4, HBA 7, HBD 7, PSA 142.28, QED 0.19
Compound (SMILES): CCCCCCCCCC(=O)N[C@@H](CNC1CC(CO)C(O)C(O)C1O)[C@@H](O)c1ccccc1
InChIKey: GAMMSBFIYZWADF-WDCXYQAXSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound tested for inhibitory activity against beta-glucocerebrosidase enzyme
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 480.65, ALogP 1.4, HBA 7, HBD 7, PSA 142.28, QED 0.19
Compound (SMILES): COc1ccc([C@@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@H]2C)cc1OC
InChIKey: JLJAVUZBHSLLJL-IETVQMFBSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF receptor binding to rabbit platelet plasma membranes
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.46, ALogP 4.81, HBA 5, HBD 0, PSA 46.15, QED 0.73
Compound (SMILES): COc1ccc([C@@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@@H](C)[C@@H]2C)cc1OC
InChIKey: JLJAVUZBHSLLJL-HCIHMXRSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF receptor binding to rabbit platelet plasma membranes
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.46, ALogP 4.81, HBA 5, HBD 0, PSA 46.15, QED 0.73
Compound (SMILES): CC(C)CC[C@@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: JOBWZAZPEXBIRY-KKUQBAQOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.69, ALogP 5.01, HBA 3, HBD 3, PSA 78.43, QED 0.39
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCOP(=O)([O-])C(=O)[O-].[Na+].[Na+]
InChIKey: SZCSDOXTTVERAC-SEGROUDVSA-L
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 344.39, ALogP 5.68, HBA 3, HBD 2, PSA 83.83, QED 0.29
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCCOP(=O)([O-])C(=O)[O-].[Na+].[Na+]
InChIKey: DTVBBAQIBBIKHG-NODRTJATSA-L
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against liver microsomal Squalene synthase
Measurement: IC50 = 41600 nM (pChEMBL 4.380000114440918)
Descriptors: MW 358.42, ALogP 6.07, HBA 3, HBD 2, PSA 83.83, QED 0.25
Compound (SMILES): CCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: BYUKTAQHJNHXHR-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 457.66, ALogP 4.13, HBA 3, HBD 3, PSA 87.3, QED 0.39
Compound (SMILES): O=C(NCc1csc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)c1)c1ccccc1
InChIKey: IMRWXXAPWNPDGA-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 471.56, ALogP 2.3, HBA 6, HBD 3, PSA 115.81, QED 0.38
Compound (SMILES): COc1ccc(S(=O)(=O)Oc2ccc3c(c2)CN(S(=O)(=O)c2ccc(OC)cc2)[C@@H](C(=O)NO)C3)cc1
InChIKey: BXZZUNDHINECCH-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 548.6, ALogP 2.09, HBA 9, HBD 2, PSA 148.54, QED 0.25
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2C2CC2)CC1
InChIKey: IXXRJDPEMQTXTR-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 = 10.89 nM (pChEMBL 7.960000038146973)
Descriptors: MW 395.55, ALogP 3.4, HBA 4, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2C(F)(F)F)CC1
InChIKey: KVZHZGYSXAXYRK-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 = 5.25 nM (pChEMBL 8.279999732971191)
Descriptors: MW 423.48, ALogP 3.54, HBA 4, HBD 0, PSA 43.86, QED 0.7
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCNCCOc1ccccc1Cl
InChIKey: BADSRELYUVTCEO-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 364.87, ALogP 3.02, HBA 4, HBD 1, PSA 58.64, QED 0.6
Compound (SMILES): CN(CCOc1ccccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: RQOKWILVQFVGSH-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 = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 378.9, ALogP 3.36, HBA 4, HBD 0, PSA 49.85, QED 0.68
Compound (SMILES): CN(C(=O)CNCCN1C(=O)CC2(CCCC2)CC1=O)c1cc(Cl)ccc1Cl
InChIKey: JQADWKQLVHNXRA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.34, ALogP 3.26, HBA 4, HBD 1, PSA 69.72, QED 0.56
Compound (SMILES): CCOC(=O)C1=C(Nc2ccc(Cl)cc2)OCC1=O
InChIKey: KRJWNHKSBHBACC-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 158.5 nM (pChEMBL 6.800000190734863)
Descriptors: MW 281.7, ALogP 2.13, HBA 5, HBD 1, PSA 64.63, QED 0.68
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CCP(=O)([O-])C(=O)[O-].[Na+].[Na+]
InChIKey: AYMJOEAYGQIHFF-SEGROUDVSA-L
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against liver microsomal Squalene synthase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 328.39, ALogP 5.74, HBA 2, HBD 2, PSA 74.6, QED 0.4
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)([O-])CC(=O)[O-].[Li+].[Li+]
InChIKey: DNPMQNKNLDPEAA-OEPZOJQVSA-L
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against liver microsomal Squalene synthase
Measurement: IC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 344.39, ALogP 4.69, HBA 3, HBD 2, PSA 83.83, QED 0.42
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3c[nH]c4ccccc34)n2)c1
InChIKey: HCZZACRTGWSLPL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 402.35, ALogP 5.61, HBA 4, HBD 2, PSA 62.83, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)[C@@H](Cc1ccccc1)NC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C
InChIKey: TZRRVSCDIPHXHN-YUNYQGQASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to inhibit the purified wild-type HIV-1 Protease
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 766.94, ALogP 5.07, HBA 8, HBD 6, PSA 175.32, QED 0.08
Compound (SMILES): O=C(Nc1nccs1)c1cccc(CN2C(=O)N(CC3CC3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: HFLCERPZYCWLSZ-VKONIRKNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to inhibit the purified wild-type HIV-1 Protease
Measurement: Ki = 0.058 nM (pChEMBL 10.239999771118164)
Descriptors: MW 596.75, ALogP 4.99, HBA 6, HBD 3, PSA 106, QED 0.24
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(-c2ccon2)s1
InChIKey: MYZZCJKXPLJTGX-CQSZACIVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 405.46, ALogP 2.02, HBA 7, HBD 2, PSA 112.74, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(O)ccc3C[C@@H]2C(=O)NO)cc1
InChIKey: LTRQYQYXWUQKJZ-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 378.41, ALogP 1.02, HBA 6, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: DHXMAFQQCCOWGL-JOCHJYFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 456.5, ALogP 3.03, HBA 5, HBD 2, PSA 95.94, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1cccs1
InChIKey: MWZFSVMDXHMRHG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 373.44, ALogP 4.6, HBA 6, HBD 2, PSA 79.8, QED 0.53
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIKey: AXWMVVQSGDHICA-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 = 5.38 nM (pChEMBL 8.270000457763672)
Descriptors: MW 424.37, ALogP 3.82, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CCOC(=O)Oc1ccc2c(c1)CN(S(=O)(=O)c1ccc(OC)cc1)[C@@H](C(=O)NO)C2
InChIKey: VZEDRBAGPXKVHL-GOSISDBHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 450.47, ALogP 1.85, HBA 8, HBD 2, PSA 131.47, QED 0.3
Compound (SMILES): O=C(NO)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(N2CCOCC2)cc1
InChIKey: MSWCSYXARJOPRA-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 417.49, ALogP 1.14, HBA 6, HBD 2, PSA 99.18, QED 0.57
Compound (SMILES): CSc1nccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)s2)n1
InChIKey: WYWULSIANADMTA-OAHLLOKOSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 462.58, ALogP 2.55, HBA 8, HBD 2, PSA 112.49, QED 0.26
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-HT4 receptor in striatum membranes of guinea-pig brain was evaluated
Measurement: Ki = 240.3 nM (pChEMBL 6.619999885559082)
Descriptors: MW 324.81, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): O=C(Nc1ncc[nH]1)c1cccc(CN2C(=O)N(CC3CC3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: OMGSSZKVQUJYTF-VKONIRKNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to inhibit the purified wild-type HIV-1 Protease
Measurement: Ki = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 579.7, ALogP 4.25, HBA 5, HBD 4, PSA 121.79, QED 0.22
Compound (SMILES): CC(C)CNC(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: QLFBFCBHDXZPCH-ZEQRLZLVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 457.66, ALogP 3.99, HBA 3, HBD 3, PSA 87.3, QED 0.44
Compound (SMILES): CC(C)c1ccc(N2CCN(CCN3C(=O)CC4(CCCC4)CC3=O)CC2)cc1
InChIKey: NNSHUVXTTHWUKK-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.56, ALogP 3.64, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(OC)cc(OC)c1
InChIKey: ZOLIXHZXGYRLRD-SVBPBHIXSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 531.74, ALogP 4.49, HBA 5, HBD 2, PSA 96.97, QED 0.35
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: UJACCCBUXXMATQ-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 500.92, ALogP 3.68, HBA 6, HBD 1, PSA 134.89, QED 0.31
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccc([N+](=O)[O-])cc2CN1S(=O)(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIKey: CVMQTPIUJOGYIP-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 500.92, ALogP 3.68, HBA 6, HBD 1, PSA 134.89, QED 0.31
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc2oc3ccccc3c2c1
InChIKey: PVTAZXXDKDMCRE-LJQANCHMSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 435.46, ALogP 3.36, HBA 5, HBD 1, PSA 104.89, QED 0.49
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc([N+](=O)[O-])ccc2F)CC1
InChIKey: XOWQUXFGRDTGSN-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 = 46.26 nM (pChEMBL 7.329999923706055)
Descriptors: MW 418.47, ALogP 2.57, HBA 6, HBD 0, PSA 87, QED 0.41
Compound (SMILES): O=C1CO[C@@H](/C=C/c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H](c2ccccc2)N1
InChIKey: OZPICOPIYPCOIS-ZZGCUDHESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 by the displacement of [125I]- Substance P in CHO Cells
Measurement: IC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.33, ALogP 4.99, HBA 2, HBD 1, PSA 38.33, QED 0.72
Compound (SMILES): O=C1CN(CCN2CCC(Cc3c[nH]c4ccc(F)cc34)CC2)S(=O)(=O)c2ccccc21
InChIKey: VISZRFZLLAFGLJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 455.56, ALogP 3.45, HBA 4, HBD 1, PSA 73.48, QED 0.64
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccc(Cl)cc2Cl)CC1
InChIKey: DNICHAOWVIITAI-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 = 3.89 nM (pChEMBL 8.40999984741211)
Descriptors: MW 424.37, ALogP 3.82, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccc(N)cc1
InChIKey: AGHGHSOXOUVQAR-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 486.7, ALogP 4.06, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: LAZUXKZZDKCHKK-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 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 424.37, ALogP 3.82, HBA 4, HBD 0, PSA 43.86, QED 0.69
Compound (SMILES): CN(CCN1C(=O)CC2(CCCC2)CC1=O)CC(=O)N(C)c1cc(Cl)ccc1Cl
InChIKey: LBZWBSVJICGQRV-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.37, ALogP 3.6, HBA 4, HBD 0, PSA 60.93, QED 0.63
Compound (SMILES): Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(Cl)cc3)cc1)[C@@H](C(=O)C(=O)O)C2
InChIKey: NKTGQIQCKMXEOS-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 470.93, ALogP 3.36, HBA 5, HBD 2, PSA 117.77, QED 0.44
Compound (SMILES): CN(CCN1C(=O)CC2(CCCC2)CC1=O)CC(=O)Nc1cc(Cl)ccc1Cl
InChIKey: CRMNYGHOWIXDED-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 426.34, ALogP 3.57, HBA 4, HBD 1, PSA 69.72, QED 0.71
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)N)ccc3C[C@H]2C(=O)C(=O)O)cc1
InChIKey: BMKJAROLBFYRMM-SGTLLEGYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 461.5, ALogP 0.75, HBA 7, HBD 3, PSA 156.1, QED 0.51
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: IVMAVCHNIRPHMA-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 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 452.43, ALogP 4.61, HBA 4, HBD 0, PSA 43.86, QED 0.47
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CCSS[C@@H]2C[C@@H](C(=O)N[C@@H](Cc3c[nH]cn3)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)O)N(C2)C(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: MZBJHWJCYUAEBH-LTGHFUFGSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1034.24
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(C(=O)c2ccccc2)cc1
InChIKey: QZGLUUHBLOQISE-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 449.48, ALogP 2.69, HBA 5, HBD 1, PSA 108.82, QED 0.46
Compound (SMILES): C=C1C(C)C2C(Cc3ccccc3)NC(=O)C23OC(=O)/C=C/C(O)CCCC(C)C/C=C/C3C1O
InChIKey: GBOGMAARMMDZGR-LFKALUBKSA-N
Target: Paired box protein Pax-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06710
Assay: PubChem BioAssay. HTS for PAX8 inhibitors using PAX8 luciferase reporter gene assay in RMG-I cells Measured in Cell-Based System Using Plate Reader - 7054-01_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) 
Measurement: AC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 479.62, ALogP 3.49, HBA 5, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2Br)CC1
InChIKey: ZWLNTIYBKQAWAA-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 = 376.41 nM (pChEMBL 6.420000076293945)
Descriptors: MW 434.38, ALogP 3.28, HBA 4, HBD 0, PSA 43.86, QED 0.68
Compound (SMILES): CN(CCCN(C)c1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: ZKXYOSOZCXVQNK-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 = 110.41 nM (pChEMBL 6.960000038146973)
Descriptors: MW 440.42, ALogP 4.46, HBA 4, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): CN(CCN1C(=O)CC2(CCCC2)CC1=O)CCN(C)c1cc(Cl)ccc1Cl
InChIKey: IOLUHLGDTSFFNV-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 = 786.3 nM (pChEMBL 6.099999904632568)
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-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 = 190.25 nM (pChEMBL 6.71999979019165)
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-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 = 43.96 nM (pChEMBL 7.360000133514404)
Descriptors: MW 434.92, ALogP 3.08, HBA 6, HBD 0, PSA 87, QED 0.4
Compound (SMILES): O=C1Nc2ccccc2S(=O)(=O)N1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: LUBDXUGRYJBFRI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 456.54, ALogP 3.8, HBA 4, HBD 2, PSA 85.51, QED 0.61
Compound (SMILES): FC(F)(F)c1cc(CC[C@H]2OCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: SRIOHIXTSHGWLJ-QZTJIDSGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 by the displacement of [125I]- Substance P in CHO Cells
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 403.37, ALogP 5.39, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): FC(F)(F)c1cc(C2OC2[C@@H]2OCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: ULQXWFRAVJRTJG-RZZCCWGQSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 by the displacement of [125I]- Substance P in CHO Cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 417.35, ALogP 4.89, HBA 3, HBD 1, PSA 33.79, QED 0.57
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: YXYDIEAIVORBSY-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of human gamma-secretase activity
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 507.67, ALogP 4.75, HBA 3, HBD 2, PSA 78.51, 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 = 0.17 nM (pChEMBL 9.770000457763672)
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 > 2000 nM (pChEMBL 5.698999881744385)
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 > 2000 nM (pChEMBL 5.698999881744385)
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: Binding affinity for Amyloid beta 1-40 aggregates in competition with [N-methyl-3H] BTA-1.
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 333.25, ALogP 4.79, HBA 3, HBD 0, PSA 16.13, QED 0.67
Compound (SMILES): CN(CCNc1cc(Cl)ccc1Cl)CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: CAFBNEJZNQABOY-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 = 673.67 nM (pChEMBL 6.170000076293945)
Descriptors: MW 412.36, ALogP 4.05, HBA 4, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: SYPZJTHVWQUCJS-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 = 2.85 nM (pChEMBL 8.539999961853027)
Descriptors: MW 438.4, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.65
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(OCc2ccc(F)cc2)cc1
InChIKey: UOAOZROEXYBQHF-JOCHJYFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 469.49, ALogP 3.17, HBA 5, HBD 1, PSA 100.98, QED 0.53
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-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 583.64, ALogP 4.01, HBA 7, HBD 2, PSA 113.1, QED 0.47
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(OC)c1
InChIKey: AIIVJWPNAGOUTQ-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 501.71, ALogP 4.48, HBA 4, HBD 2, PSA 87.74, QED 0.39
Compound (SMILES): CN1CCN(c2ccc(-c3nc4ccc(I)cc4s3)cc2)CC1
InChIKey: LGPNBDUEKJEVNY-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 435.33, ALogP 4.32, HBA 4, HBD 0, PSA 19.37, QED 0.56
Compound (SMILES): O=C(O)c1cc(/C=C/c2ccc(/C=C/c3ccc(O)c(C(=O)O)c3)c(I)c2)ccc1O
InChIKey: ITFHEGXMRYCTLF-WMWQKROPSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of amyloid beta 42 fibril formation by thioflavin T assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 528.3, ALogP 5.44, HBA 4, HBD 4, PSA 115.06, QED 0.25
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 for aggregates of amyloid beta compared to [125I]IMSB
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
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 for Amyloid beta 1-40 aggregates fibrils in competition with BTA-1
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 283.42, ALogP 3.77, HBA 2, HBD 0, PSA 7.12, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc2ccccc2c1)C(=O)N[C@@H](CC1CCCCC1)[C@H](O)Cc1ccccc1C(=O)NC(C)(C)C
InChIKey: YDKLCNFSHIKRGH-PUPDPRJKSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 627.87, ALogP 6.5, HBA 4, HBD 4, PSA 107.53, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc2c(c1)[C@@]1(C)CCN(CC3CC3)C(C2)[C@@H]1C
InChIKey: DZCRLOVBBXWFEC-RIHNOLBDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined towards opioid receptor mu1 using [3H]DAMGO as radioligand
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 312.46, ALogP 3.58, HBA 2, HBD 1, PSA 32.34, QED 0.93