lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(Oc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: GYZFHCDOACNPPN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade
Measurement: EC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 292.29, ALogP 0.6, HBA 6, HBD 2, PSA 93.55, QED 0.76
Compound (SMILES): Cc1c(Cc2ccccc2)n(COCCO)c(=O)[nH]c1=O
InChIKey: JDHHYTNCZKDKMG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 290.32, ALogP 0.4, HBA 5, HBD 2, PSA 84.32, QED 0.75
Compound (SMILES): N=C(N)c1ccc(N2CCN(c3ccc(OCC(=O)O)cc3)CC2)cc1
InChIKey: AETCMTSWTLGAFY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of glycoprotein IIb/III and platelet aggregation in human platelet rich plasma
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 354.41, ALogP 1.76, HBA 5, HBD 3, PSA 102.88, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC(C)(C)[C@@H](C(=O)O)NC2=O)cc1
InChIKey: GZVHKYLTFQBPMK-NEWJYFPISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the inhibition of [3H]- [D-Ala2, N-MePhe4, Gly5-ol]-enkephalin (DAMGO) binding to Opioid receptor mu 1 in guinea pig brain homogenates
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 616.81, ALogP 2.51, HBA 8, HBD 6, PSA 170.85, QED 0.26
Compound (SMILES): CC(C)[C@@H]1OC(=O)[C@@H](C)[C@@H](C)OC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: PBDWEPPZSHZNKO-HOXSDCPRSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 405.49, ALogP 1.96, HBA 6, HBD 1, PSA 93.14, QED 0.77
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)CC1C2
InChIKey: CHWUTFJMLXHAEH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma receptor type 1
Measurement: Ki = 762 nM (pChEMBL 6.119999885559082)
Descriptors: MW 245.32, ALogP 2.09, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3cccnc3)nc2c1O
InChIKey: NAXMYICVWWCHAK-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in 3'-end- processing
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 292.29, ALogP 3.2, HBA 4, HBD 2, PSA 83.31, QED 0.77
Compound (SMILES): CC1CCN(CCCCCCOc2ccc3oc(-c4ccccc4)cc(=O)c3c2)CC1
InChIKey: INEIYXTWSFMWAQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 419.57, ALogP 6.13, HBA 4, HBD 0, PSA 42.68, QED 0.39
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccsc3)nc2c1O
InChIKey: YYMVOSVRYNIAHZ-DAFODLJHSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in 3'-end- processing
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 297.33, ALogP 3.87, HBA 4, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): Cn1c(=O)c2c(cc(-c3ccccc3)n2C)n(C)c1=O
InChIKey: QGQWRPICURFNAE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 269.3, ALogP 1.24, HBA 5, HBD 0, PSA 48.93, QED 0.67
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCC3)cc12
InChIKey: YCIQIBGSBXHPCA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 391.51, ALogP 5.5, HBA 4, HBD 0, PSA 42.68, QED 0.45
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCCN3CCC(O)CC3)cc12
InChIKey: FHRQHMSKFPTJSL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 435.56, ALogP 5.25, HBA 5, HBD 1, PSA 62.91, QED 0.44
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: PUWFNZHXXZYRIS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): N#CSCCOc1ccc(Oc2ccccc2)cc1
InChIKey: YQZHGQYIMXWEHI-UHFFFAOYSA-N
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus ATCC 27659 dehydrosqualene synthase expressed in Escherichia coli BL21(DE3) after 30 mins by spectrophotometric analysis
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 271.34, ALogP 4.07, HBA 4, HBD 0, PSA 42.25, QED 0.59
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2cnccc2c1C(=O)O
InChIKey: PVXOIUSRSYFESI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 358.37, ALogP 5.11, HBA 3, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ccncc2c1C(=O)O
InChIKey: ZMZUPRRUKVXOSK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 358.37, ALogP 5.11, HBA 3, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2F)C(=O)N[C@@H]1C(=O)O
InChIKey: ZIGFHLXHJJNVOW-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the inhibition of [3H]- [D-Ala2, N-MePhe4, Gly5-ol]-enkephalin (DAMGO) binding to opioid receptor mu in guinea pig brain homogenates
Measurement: Ki = 91.9 nM (pChEMBL 7.039999961853027)
Descriptors: MW 578.69, ALogP 1.36, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OCCCCCN4CCC(O)CC4)ccc3o2)cc1
InChIKey: HGUUVZKRCZAQKY-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 437.54, ALogP 4.47, HBA 6, HBD 1, PSA 72.14, QED 0.5
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: IFCWRTLMQGRKJJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 439.53, ALogP 5, HBA 5, HBD 1, PSA 62.91, QED 0.48
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: GFJGJSGIMWXSNX-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 455.98, ALogP 5.51, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): O=c1cc(-c2cccnc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: GNOWCEMSRMWHRN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 422.53, ALogP 4.25, HBA 6, HBD 1, PSA 75.8, QED 0.52
Compound (SMILES): COc1cccc(-c2cc(=O)c3cc(OCCCCCCN4CCC(O)CC4)ccc3o2)c1
InChIKey: GNEPIPMEKRICGH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 451.56, ALogP 4.86, HBA 6, HBD 1, PSA 72.14, QED 0.44
Compound (SMILES): COc1ccc(-c2cc[nH]n2)cc1
InChIKey: QUSABYOAMXPMQH-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 174.2, ALogP 2.09, HBA 2, HBD 1, PSA 37.91, QED 0.76
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)Nc1nnc(S)s1
InChIKey: WBEQGNQOCQGJAT-JTQLQIEISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 367.46, ALogP 1.31, HBA 7, HBD 4, PSA 105.24, QED 0.46
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1ccccc1C(F)(F)F
InChIKey: LFMYQWHPKVYIOI-OBGWFSINSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H](R)-PIA binding to Adenosine A1 receptor in rat brain membranes
Measurement: Ki = 6680 nM (pChEMBL 5.170000076293945)
Descriptors: MW 383.37, ALogP 4.52, HBA 5, HBD 1, PSA 68.12, QED 0.61
Compound (SMILES): O=C(O)CC1CCc2cc(Cl)cc3[nH]c(=O)c(=O)n1c23
InChIKey: IJUCACBLKPLRSY-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for the glycine binding site of the NMDA receptor using [3H]- 5,7- dichloro -kynurenic acid as radio-ligand
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 294.69, ALogP 1.31, HBA 4, HBD 2, PSA 92.16, QED 0.82
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccccc3)cc2n(C)c1=O
InChIKey: HBWLTYRKABSIQR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 255.28, ALogP 1.23, HBA 4, HBD 1, PSA 59.79, QED 0.71
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)Nc1nnc(S)s1
InChIKey: GYHXBKOKZOVYIA-VIFPVBQESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 355.42, ALogP 1.44, HBA 6, HBD 4, PSA 96.01, QED 0.48
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)Nc1nnc(S)s1
InChIKey: LPFSLMPTCVEYCI-VIFPVBQESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 338.41, ALogP 1.73, HBA 7, HBD 3, PSA 93.21, QED 0.44
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCCCN3CCC(O)CC3)cc12
InChIKey: LPJXCFFEPQABJE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.59, ALogP 5.64, HBA 5, HBD 1, PSA 62.91, QED 0.38
Compound (SMILES): CCCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
InChIKey: VLJGNNUWYMFUAN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 306.39, ALogP 2.38, HBA 5, HBD 1, PSA 64.09, QED 0.66
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccccc3)nc2c1O
InChIKey: LYGUWNHNFGYTGZ-RMKNXTFCSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Rous sarcoma virus (strain Prague C) (RSV-PrC)
UniProt: P03354
Assay: Inhibition of rous sarcoma virus (RSV) Integrase.
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 291.31, ALogP 3.81, HBA 3, HBD 2, PSA 70.42, QED 0.77
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: MEIXAGSKAIOYBG-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the inhibition of [3H]- [D-Ala2, N-MePhe4, Gly5-ol]-enkephalin (DAMGO) binding to Opioid receptor mu 1 in guinea pig brain homogenates
Measurement: Ki = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 578.69, ALogP 1.36, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2cccnc2c1C(=O)O
InChIKey: XEJPPEUNGQPOCJ-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 358.37, ALogP 5.11, HBA 3, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): COC(=O)c1ccc2nc(-c3ccc(-c4ccccc4)cc3)c(C)c(C(=O)O)c2c1
InChIKey: AEJUDOWJKXCECW-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 397.43, ALogP 5.36, HBA 4, HBD 1, PSA 76.49, QED 0.47
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc(F)c2)C(=O)N[C@@H]1C(=O)O
InChIKey: WLPHUDYTEIUFDX-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the inhibition of [3H]- [D-Ala2, N-MePhe4, Gly5-ol]-enkephalin (DAMGO) binding to opioid receptor mu in guinea pig brain homogenates
Measurement: Ki = 55.5 nM (pChEMBL 7.260000228881836)
Descriptors: MW 578.69, ALogP 1.36, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Cc1ccc(C[C@@H]2NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC(C)(C)[C@@H](C(=O)O)NC2=O)cc1
InChIKey: ZFSJYJQUEXPSJS-MYGLTJDJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the inhibition of [3H]- [D-Ala2, N-MePhe4, Gly5-ol]-enkephalin (DAMGO) binding to opioid receptor mu in guinea pig brain homogenates
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 574.73, ALogP 1.53, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: SCYKXJYGJUFAIE-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the inhibition of [3H]- [D-Ala2, N-MePhe4, Gly5-ol]-enkephalin (DAMGO) binding to opioid receptor mu in guinea pig brain homogenates
Measurement: Ki = 327 nM (pChEMBL 6.489999771118164)
Descriptors: MW 595.14, ALogP 1.87, HBA 8, HBD 6, PSA 170.85, QED 0.26
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIKey: RICKQPKTSOSCOF-HKUYNNGSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibitory concentration against Dipeptidyl peptidase IV (DPP IV)
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.42, ALogP 2.08, HBA 3, HBD 3, PSA 99.42, QED 0.66
Compound (SMILES): CCc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: OYMJUDNLOXNFNI-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 371.41, ALogP 5.97, HBA 2, HBD 1, PSA 50.19, QED 0.48
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2c(Cl)cccc2c1C(=O)O
InChIKey: KZSLVBGLALNPGX-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 373.84, ALogP 6.23, HBA 2, HBD 1, PSA 50.19, QED 0.46
Compound (SMILES): Cc1ccc2nc(-c3ccc(-c4ccccc4)cc3)c(C)c(C(=O)O)c2c1
InChIKey: VXQSNOZZYHWVAD-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 353.42, ALogP 5.88, HBA 2, HBD 1, PSA 50.19, QED 0.5
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3ccc4ccccc4c3)cc2n(C)c1=O
InChIKey: IEJITEARAYTUMR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 305.34, ALogP 2.39, HBA 4, HBD 1, PSA 59.79, QED 0.59
Compound (SMILES): Cn1c(=O)c2[nH]c(-c3cccc4ccccc34)cc2n(C)c1=O
InChIKey: SREBOUCLOPUWNO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.34, ALogP 2.39, HBA 4, HBD 1, PSA 59.79, QED 0.59
Compound (SMILES): CCOC(=O)CNC(=O)Nc1nnc(S)s1
InChIKey: UCIQGUFPHONIDI-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 262.32, ALogP 0.51, HBA 7, HBD 3, PSA 93.21, QED 0.42
Compound (SMILES): CCCn1c(=O)c2c(cc(-c3ccccc3)n2C)n(CCC)c1=O
InChIKey: QCHFZZNUSGPSNK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 325.41, ALogP 2.99, HBA 5, HBD 0, PSA 48.93, QED 0.72
Compound (SMILES): O=C(O)CC1CCc2cc(I)cc3[nH]c(=O)c(=O)n1c23
InChIKey: OACXOEWXZVHOKN-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for the glycine binding site of the NMDA receptor using [3H]- 5,7- dichloro -kynurenic acid as radio-ligand
Measurement: Ki = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 386.14, ALogP 1.26, HBA 4, HBD 2, PSA 92.16, QED 0.6
Compound (SMILES): O=C(O)CC1CCc2cc(Br)cc3[nH]c(=O)c(=O)n1c23
InChIKey: RDSPPHOSNHTINE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for the glycine binding site of the NMDA receptor using [3H]- 5,7- dichloro -kynurenic acid as radio-ligand
Measurement: Ki = 9.9 nM (pChEMBL 8)
Descriptors: MW 339.14, ALogP 1.41, HBA 4, HBD 2, PSA 92.16, QED 0.81
Compound (SMILES): CCCn1c(=O)c2c(ccn2C)n(CCC)c1=O
InChIKey: ZXMNPTLAGMLPFI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 249.31, ALogP 1.32, HBA 5, HBD 0, PSA 48.93, QED 0.82
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccc(F)c(F)c3)o2)cc1
InChIKey: QJYUYVCROMLJRH-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 576.62, ALogP 5.35, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccc(F)cc3)o2)cc1
InChIKey: ZBESXVGRVPUTPH-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 558.63, ALogP 5.21, HBA 7, HBD 3, PSA 117.35, QED 0.19
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(-c3ccccc3)o2)cc1
InChIKey: AOUHAYHMZPANLU-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 540.65, ALogP 5.07, HBA 7, HBD 3, PSA 117.35, QED 0.2
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(COc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: BPMKZPMGXUABDC-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 638.67, ALogP 6, HBA 8, HBD 3, PSA 126.58, QED 0.13
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccco3)nc2c1O
InChIKey: FFXMPJHREREBSJ-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in 3'-end- processing was tested in CEM cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 281.27, ALogP 3.4, HBA 4, HBD 2, PSA 83.56, QED 0.77
Compound (SMILES): COC(=O)[C@]1(O)C[C@@H]2O[C@@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4
InChIKey: KOZFSFOOLUUIGY-IYYJOCMQSA-N
Target: Calcium/calmodulin-dependent protein kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RR4
Assay: Inhibition of CaM-KKbeta
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 467.48, ALogP 3.66, HBA 7, HBD 2, PSA 94.72, QED 0.37
Compound (SMILES): O=C1OCC2OC(O)C(O)C(O)C2OC(=O)c2cc(O)c(O)c(O)c2-c2c(O)c(O)c3oc(=O)c4c(c(O)c(O)c5oc(=O)c2c3c54)-c2c1cc(O)c(O)c2O
InChIKey: IQHIEHIKNWLKFB-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
Descriptors: MW 782.53, ALogP 0.02, HBA 22, HBD 13, PSA 385.24, QED 0.04
Compound (SMILES): CCCCCCCCN1C(=O)CCC(CC)(c2ccncc2)C1=O
InChIKey: OORIPAIYDLQOTG-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.47, ALogP 4.24, HBA 3, HBD 0, PSA 50.27, QED 0.5
Compound (SMILES): CCCCCCCN1C(=O)CCC(CC)(c2ccncc2)C1=O
InChIKey: VUERBXKAPXEVRA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 316.45, ALogP 3.85, HBA 3, HBD 0, PSA 50.27, QED 0.54
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CC=C(c4ccc(Cl)cc4)CC3)cc12
InChIKey: NGOGKKBBHCVORF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 514.07, ALogP 7.84, HBA 4, HBD 0, PSA 42.68, QED 0.2
Compound (SMILES): Cn1c(=O)c2[nH]c(/C=C/c3ccccc3)cc2n(C)c1=O
InChIKey: ZKFODPITBLYIKQ-CMDGGOBGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 281.31, ALogP 1.74, HBA 4, HBD 1, PSA 59.79, QED 0.78
Compound (SMILES): CCCCCc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
InChIKey: WENQKJQTJBPMGQ-MHZLTWQESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 534.68, ALogP 5.14, HBA 7, HBD 3, PSA 117.35, QED 0.19
Compound (SMILES): O=C(O[C@@H]1[C@@H](c2c(O)cc(O)c3c2O[C@H](c2ccc(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)C3)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: KTLUHRSHFRODPS-RIQPQZJCSA-N
Target: Squalene monooxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P52020
Assay: Inhibition of rat squalene epoxidase
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 882.74, ALogP 4.96, HBA 20, HBD 14, PSA 354.28, QED 0.07
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cccc(C(=O)O)c1
InChIKey: IFEJCOHXPPDCST-WBAQKLHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration of compound against Beta-secretase 1 was evaluated
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 656.74, ALogP 0.68, HBA 8, HBD 9, PSA 249.28, QED 0.12
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCCN3CCC(O)CC3)ccc12
InChIKey: WEIVNWQRFIAOTQ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 435.56, ALogP 5.25, HBA 5, HBD 1, PSA 62.91, QED 0.44
Compound (SMILES): COCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
InChIKey: FQLWRAIVAUAJFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 278.33, ALogP 1.6, HBA 5, HBD 1, PSA 64.09, QED 0.86
Compound (SMILES): c1ccc(Nc2ccccc2)cc1
InChIKey: DMBHHRLKUKUOEG-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 169.23, ALogP 3.43, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): c1ccc(Oc2ccccc2)cc1
InChIKey: USIUVYZYUHIAEV-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 170.21, ALogP 3.48, HBA 1, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1[C@H]1CC[C@@H]3O1
InChIKey: OTPNDVKVEAIXTI-IYBDPMFKSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 393.4, ALogP 4.61, HBA 5, HBD 1, PSA 65.26, QED 0.39
Compound (SMILES): NC(=O)N/N=C/c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: MHUUDVZSPFRUSK-RQZCQDPDSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 273.27, ALogP 2.62, HBA 3, HBD 2, PSA 76.71, QED 0.66
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1ccccc1
InChIKey: AEJOEPSMZCEYJN-HXUWFJFHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Tested for inhibitory concentration against [3H]DAMGO binding at sites of mu-opioid receptor in guinea pig brain membrane
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 391.34, ALogP 4.83, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): CCCCCCCCCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: SUYHSALFGXTCQO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 316.45, ALogP 3.9, HBA 3, HBD 1, PSA 59.06, QED 0.56
Compound (SMILES): CCCCCCCC1(c2ccncc2)CCC(=O)NC1=O
InChIKey: XOABVSOETOFQEL-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 288.39, ALogP 3.12, HBA 3, HBD 1, PSA 59.06, QED 0.62
Compound (SMILES): C[C@H]1CC2(CO1)CN1CCC2CC1
InChIKey: DXEVNKKMGQXZKF-FTNKSUMCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for its binding affinity against Muscarinic acetylcholine receptor M1 in guinea pig cerebral cortex using (-)-[3H]-QNB as radioligand
Measurement: Ki = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 181.28, ALogP 1.51, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): Sc1nnc(NCCc2ccccc2)s1
InChIKey: CCTQEHDMZKCPPK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 237.35, ALogP 2.48, HBA 5, HBD 2, PSA 37.81, QED 0.8
Compound (SMILES): O=C(O)CCC[C@H](O)[C@@H](/C=C\CCCCCCCCCCCc1ccccc1)Sc1ccc(C(=O)O)cc1
InChIKey: RHMMXFXVFFSDTJ-UZFFBEKCSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membranes
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 540.77, ALogP 8.16, HBA 4, HBD 3, PSA 94.83, QED 0.08
Compound (SMILES): O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: PKOWPPDOTGNHAD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against human Glycogen synthase kinase-3
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 327.37, ALogP 3.05, HBA 6, HBD 1, PSA 89.11, QED 0.7
Compound (SMILES): O=C(O)Cc1ccc(CSc2nnc(-c3ccncc3)s2)cc1
InChIKey: LOITXAOHXRBTRZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory concentration against human Glycogen synthase kinase-3
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 343.43, ALogP 3.52, HBA 6, HBD 1, PSA 75.97, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: FQSVZHGSHMLRDB-JQKAUZOTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration of compound against Beta-secretase 1 was evaluated
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 852.9, ALogP -2.76, HBA 12, HBD 13, PSA 382.08, QED 0.04
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCCN3CCC(O)CC3)ccc12
InChIKey: OXULVTWMNORDCF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): Ic1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: VWUKRNVZDXALTK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 407.3, ALogP 4.86, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): CCO/C(O)=C1\C(C)=NC(C)=C(C(=O)OC)C1c1ccc([N+](=O)[O-])cc1
InChIKey: APUDCNQYHMVMEC-OBGWFSINSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding to Adenosine A2A receptor in rat striatal membranes
Measurement: Ki = 35600 nM (pChEMBL 4.449999809265137)
Descriptors: MW 360.37, ALogP 3.41, HBA 7, HBD 1, PSA 111.26, QED 0.37
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCOCC1
InChIKey: OTGZLNPNCCOMIR-LBPRGKRZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 393.49, ALogP 1.42, HBA 7, HBD 3, PSA 96.45, QED 0.53
Compound (SMILES): C[C@H]1CCC2(CN3CCC2CC3)O1
InChIKey: SFKRAFHGSCEDLN-FTNKSUMCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M1 in guinea pig cerebral cortex using (-)-[3H]-QNB as radioligand
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 181.28, ALogP 1.65, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): C[C@@H]1CCC2(CN3CCC2CC3)O1
InChIKey: SFKRAFHGSCEDLN-BFHBGLAWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for its binding affinity against Muscarinic acetylcholine receptor M1 in guinea pig cerebral cortex using (-)-[3H]-QNB as radioligand
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 181.28, ALogP 1.65, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): CCc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: BNSOPBLTXKHHGN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 309.45, ALogP 4.81, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C(=C/C1CCCNC1)\c1ccccc1
InChIKey: QXTASUKXIQDRJK-CMDGGOBGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 187.29, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.75
Compound (SMILES): O=C(O)CCC[C@H](O)[C@@H](/C=C\CCCCCCCCCOc1ccccc1)Sc1ccc(C(=O)O)cc1
InChIKey: DHWKLIPYLQPPOH-SIWYVFQGSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition of [3H]LTD4 binding to guinea-pig lung membranes
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 528.71, ALogP 7.22, HBA 5, HBD 3, PSA 104.06, QED 0.09
Compound (SMILES): c1ccc(CSc2nnc(-c3ccncc3)o2)cc1
InChIKey: JYGQRLOMJKRAQM-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 269.33, ALogP 3.42, HBA 5, HBD 0, PSA 51.81, QED 0.68
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4[nH]ncc4cc23)c1
InChIKey: ORCWMSOZENFEDR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of epidermal growth factor receptor prepared from human A431 carcinoma cells.
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 340.18, ALogP 4.01, HBA 4, HBD 2, PSA 66.49, QED 0.58
Compound (SMILES): CCCCc1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: PHFZADOXWMWZKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 337.51, ALogP 5.59, HBA 2, HBD 0, PSA 12.47, QED 0.62
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)(Cc1ccccc1)C(=O)O
InChIKey: UVIRZBYZFVCJQG-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 400.44, ALogP 1.94, HBA 7, HBD 4, PSA 137.04, QED 0.37
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCCN3CCC(O)CC3)ccc12
InChIKey: MERGDWKYNIQHBP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 407.51, ALogP 4.47, HBA 5, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(OCCCCN3CCC(O)CC3)ccc12
InChIKey: XZTTUHFKZWBHFM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 393.48, ALogP 4.08, HBA 5, HBD 1, PSA 62.91, QED 0.61
Compound (SMILES): O=c1cc(-c2ccncc2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: ADPUUXSSYIILOK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 406.53, ALogP 5.28, HBA 5, HBD 0, PSA 55.57, QED 0.45
Compound (SMILES): Sc1nnc(NCc2ccccc2)s1
InChIKey: QWHHWOMUBFYDRB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 223.33, ALogP 2.44, HBA 5, HBD 2, PSA 37.81, QED 0.78
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3ccccc3)cc2n(CCC)c1=O
InChIKey: UBJAFKSHHKGNMT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 311.39, ALogP 2.98, HBA 4, HBD 1, PSA 59.79, QED 0.79
Compound (SMILES): CC(=O)c1ccc(C)cc1NC(C(N)=O)c1c(Cl)cccc1Cl
InChIKey: CJPLEFFCVDQQFZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory effect on HIV-1 RT activity using template primer,poly (rA)-oligo (dT)
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 351.23, ALogP 4.14, HBA 3, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): CCCCCCC[C@H]1OC(=O)C[C@@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)[C@H](C)OC(=O)[C@H]1C
InChIKey: PPKAEAOAOBQBQA-LYIXCCSJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 505.65, ALogP 4.29, HBA 7, HBD 0, PSA 91.37, QED 0.25
Compound (SMILES): CCCC[C@H]1OC(=O)C[C@H](O)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C
InChIKey: CTARJIQUQSWZRW-DSLXNQLJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 405.49, ALogP 2.1, HBA 6, HBD 1, PSA 93.14, QED 0.75
Compound (SMILES): COCO[C@H]1CC(=O)O[C@H](C)[C@H](C)C(=O)OCC(=O)N(C)[C@H]1Cc1ccccc1
InChIKey: JBUZVHAAWGDAAE-MVJTYMMSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 42700 nM (pChEMBL 4.369999885559082)
Descriptors: MW 407.46, ALogP 1.56, HBA 7, HBD 0, PSA 91.37, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCCC(/C=C\c2ccccc2)C1)C12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3
InChIKey: ADZVHSJSSGEZSH-AVJXZFLXSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 420.64, ALogP 5.52, HBA 2, HBD 1, PSA 32.34, QED 0.56
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)[C@H]2c1c(O)cc(O)c2c1O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: XFZJEEAOWLFHDH-NFJBMHMQSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of human alpha-synuclein filament formation expressed in Escherichia coli BL21(DE3) cells incubated for 72 hrs by thioflavin S based fluorescence assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 578.53, ALogP 3, HBA 12, HBD 10, PSA 220.76, QED 0.16
Compound (SMILES): CN(C)CCn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: LBVQCWSCVVKPQR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 411.31, ALogP 4.05, HBA 6, HBD 1, PSA 58.87, QED 0.54
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccccc1Cl)NCP(=O)(O)O)C(=O)O
InChIKey: ZQPJYEAKRRNXJM-HOTGVXAUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 430.83, ALogP 1.79, HBA 4, HBD 5, PSA 135.96, QED 0.3
Compound (SMILES): Cn1ncc2cc3c(Nc4cccc(Br)c4)ncnc3cc21
InChIKey: BBWYQCNFQUTQED-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of the phosphorylation of a random polyglutamic acid/tyrosine copolymer by human epidermal growth factor receptor(EGFR) prepared from human A431 carcinoma cells
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 354.21, ALogP 4.02, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC#Cc1cccc(F)c1)NCP(=O)(O)O)C(=O)O
InChIKey: VHXDFOBQYJQMPJ-HOTGVXAUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 414.37, ALogP 1.28, HBA 4, HBD 5, PSA 135.96, QED 0.3
Compound (SMILES): CC(CCCCn1cnc2c1NC=NCC2O)(Cc1cccc(C(F)(F)F)c1)C(=O)O
InChIKey: OBFAZXJZCQDBEH-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 438.45, ALogP 3.89, HBA 6, HBD 3, PSA 99.74, QED 0.54
Compound (SMILES): CC(C)c1ccc(OCc2ccc(CN3CCCCC3)cc2)cc1.O=C(O)C(=O)O
InChIKey: QOQSMMKRICPZBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 323.48, ALogP 5.37, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): C(=C/C1CCCN(C2CCCCC2)C1)\c1ccccc1
InChIKey: UWNYFNPDMLMEHC-BUHFOSPRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 269.43, ALogP 4.74, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CC(C)=CCN1CCCC(/C=C/c2ccccc2)C1
InChIKey: YRIVOKPRESAZEC-ZHACJKMWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 255.41, ALogP 4.38, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): C=CCN1CCCC(/C=C/c2ccccc2)C1
InChIKey: LFYDIFWLHBZMPF-ZHACJKMWSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 227.35, ALogP 3.6, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCCCNC(=N)NC(=N)N
InChIKey: XSEUMFJMFFMCIU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 157.22, ALogP -0.21, HBA 2, HBD 5, PSA 97.78, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: PSCOCKHQPVMOFX-WZFFGLSISA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration of compound against Beta-secretase 1 was evaluated
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 699.76, ALogP 0.97, HBA 9, HBD 9, PSA 274.55, QED 0.1
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)O)C(C)C)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)Nc1cc(C(=O)O)cc(C(=O)O)c1
InChIKey: BOEQYSIWEFHEJW-WBAQKLHDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibitory concentration of compound against Beta-secretase 1 was evaluated
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 700.75, ALogP 0.38, HBA 9, HBD 10, PSA 286.58, QED 0.1