lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@H](N)Cc2ccc(F)cc2)CSSC[C@H](C(=O)N[C@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: LTACDVAIRNGSCW-JYHYLWLUSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 694 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1113.33
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: DFKGFOFSEQICAI-RRBMOYSISA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 173 nM (pChEMBL 6.760000228881836)
Descriptors: MW 1102.3
Compound (SMILES): C[C@H]1C2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: STNPURITMRUHGJ-PEYLTSRESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 270.42, ALogP 3.2, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)CSSC[C@H](C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)NC1=O
InChIKey: IEOHWJDYASQEDI-KZAQOHHGSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 1257.25
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(I)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(I)cc2)C(N)=O)NC1=O
InChIKey: IEZYVOCMWNRGPA-HGYOODBQSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 1329.14
Compound (SMILES): N=C(Nc1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BNRDJYCVXAIEIV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 in human MDA-MB-468 cell membranes
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 395.29, ALogP 4.2, HBA 1, HBD 3, PSA 47.91, QED 0.4
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: LTACDVAIRNGSCW-HGYOODBQSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 1113.33
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: VSRBFZFTFFYHBT-SLNGEIHESA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 1162.84
Compound (SMILES): O=P(O)(O)C(Nc1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIKey: ALPQLQJFTUXTFT-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P54904
Assay: Inhibition of Arabidopsis thaliana P5C assessed as reduction in NADH oxidation incubated at 35 degC up to 10 min
Measurement: IC50 = 76913.04 nM (pChEMBL 4.110000133514404)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: PUUSSSIBPPTKTP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: Ki = 415.7 nM (pChEMBL 6.380000114440918)
Descriptors: MW 277.15, ALogP -0.49, HBA 4, HBD 6, PSA 161.31, QED 0.27
Compound (SMILES): CCCCCCCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: IGHWTRWWSFAETJ-UHFFFAOYSA-N
Target: Hexokinase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: Q8ST54
Assay: Inhibition of Trypanosoma cruzi hexokinase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 365.3, ALogP 3.25, HBA 3, HBD 5, PSA 127.09, QED 0.32
Compound (SMILES): C[C@H]1C2Cc3ccc(N(C)C)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YXOMKMVDHCVFCR-JUJMCKSGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 298.47, ALogP 3.69, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): NCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DXGBLRMRXHGUFX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 263.12, ALogP -0.88, HBA 4, HBD 6, PSA 161.31, QED 0.27
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(-c3ccccc3)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(N)=O)NC1=O
InChIKey: DZEXJIMMMPCJOC-OOQHOUPRSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 1258.58
Compound (SMILES): O=P(O)(O)C(Nc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: BHTYFFISFVNOLJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human recombinant carbonic anhydrase 14 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 = 8214 nM (pChEMBL 5.079999923706055)
Descriptors: MW 343.21, ALogP 2.4, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2F)CSSC[C@@H](C(=O)N[C@@H](Cc2ccccc2F)C(N)=O)NC1=O
InChIKey: FKFGMQQTWSHGDT-RRBMOYSISA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1102.3
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccccc2F)CSSC[C@H](C(=O)N[C@@H](Cc2ccccc2F)C(N)=O)NC1=O
InChIKey: OCHMDWMGQAQDSI-HGYOODBQSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1113.33
Compound (SMILES): O=P(O)(O)C(Nc1cccc(-c2ccccc2)c1)P(=O)(O)O
InChIKey: IXFMBXNLOHKCPT-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 343.21, ALogP 2.4, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): O=P(O)(O)C(NC1CCCCCC1)P(=O)(O)O
InChIKey: LWRDQHOZTAOILO-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 287.19, ALogP 0.94, HBA 3, HBD 5, PSA 127.09, QED 0.38
Compound (SMILES): C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: BZXKIAFEGKPVMG-VNYPPZAHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined against Opioid receptor mu 1 obtained from guinea pig brain membranes using [3H]DAMGO as radioligand
Measurement: Ki = 0.67 nM (pChEMBL 9.170000076293945)
Descriptors: MW 360.55, ALogP 5.23, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4cccc5ccccc45)CC3)ccc2N1
InChIKey: GEJKYGSJUJTWOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Inhibitory concentration against 5-hydroxytryptamine 2 receptor
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.48, ALogP 3.7, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): O=P(O)(O)C(NC1CCCCC1)P(=O)(O)O
InChIKey: GBBBPWVJGMFZGX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 273.16, ALogP 0.55, HBA 3, HBD 5, PSA 127.09, QED 0.47
Compound (SMILES): CCCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: UXLZYKHQCOQILT-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 275.18, ALogP 0.8, HBA 3, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-UUWFMWQGSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@H]1[C@H]2Cc3ccc(O)cc3[C@]1(C)CCN2CC1CC1
InChIKey: YQYVFVRQLZMJKJ-JBBXEZCESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 by displacing the radioligand [3H]naltrindole from guinea pig brain membrane
Measurement: Ki = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: QRMWPLQGFPMTNY-BAMANEJQSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 968 nM (pChEMBL 6.010000228881836)
Descriptors: MW 1191.49
Compound (SMILES): CC(C)CC[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DELIRGNMBCRVBU-AJBCFYQKSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 814 nM (pChEMBL 6.090000152587891)
Descriptors: MW 1205.52
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)O)NC1=O
InChIKey: SJBOPNMSLHGWSS-JIIAEOEYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 847 nM (pChEMBL 6.070000171661377)
Descriptors: MW 1192.48
Compound (SMILES): O=S(=O)(NO)c1ccc(Cl)cc1
InChIKey: IODSZLVGIASSTE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 207.64, ALogP 1.01, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): CCCCCOc1ccc(-c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](O)[C@@H](O)NC(=O)[C@@H]5[C@@H](O)[C@@H](C)CN5C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]([C@H](O)[C@@H](O)c5ccc(O)cc5)NC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@H]([C@@H](C)O)NC4=O)cc3)cc2)cc1
InChIKey: JHVAMHSQVVQIOT-MFAJLEFUSA-N
Target: Cytochrome P450 2C8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10632
Assay: Inhibition of human CYP2C8 using rosiglitazone as a substrate
Measurement: IC50 > 17500 nM (pChEMBL 4.756999969482422)
Descriptors: MW 1140.25
Compound (SMILES): CCSCc1ccc2c(c1)c1c3c(c4c5cc(CSCC)ccc5n5c4c1n2C1C[C@](O)(C(=O)OC)[C@]5(C)O1)CNC3=O
InChIKey: SCMLRESZJCKCTC-SVQPHZEZSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of Smooth muscle myosin light chain kinase of chicken gizzard
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 615.78, ALogP 6.16, HBA 9, HBD 2, PSA 94.72, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LOYIGNDQOZNJNZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 395.39, ALogP 1.3, HBA 7, HBD 2, PSA 139.08, QED 0.39
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(F)c(F)c(F)c(F)c2F)CSSC[C@@H](C(=O)N[C@@H](Cc2c(F)c(F)c(F)c(F)c2F)C(N)=O)NC1=O
InChIKey: LDAQMEGIRPQEFX-VNWNPZMSSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 926 nM (pChEMBL 6.03000020980835)
Descriptors: MW 1246.23
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Br)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc(Br)cc2)C(N)=O)NC1=O
InChIKey: BVMHYIWJEQRHNC-HGYOODBQSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 1235.14
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)NO
InChIKey: UGMRVUAZVAXFHK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 507.29, ALogP 2.66, HBA 6, HBD 2, PSA 129.85, QED 0.23
Compound (SMILES): O=P(O)(O)C(O)(CCc1cccnc1)P(=O)(O)O
InChIKey: ILROXFQHACCDLA-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 297.14, ALogP 0.02, HBA 4, HBD 5, PSA 148.18, QED 0.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: JMNJYGMAUMANNW-FIXZTSJVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 2147.52
Compound (SMILES): CCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: DQKRBBNRIYBTFO-FERBBOLQSA-M
Target: Sodium- and chloride-dependent creatine transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28570
Assay: Binding affinity towards blood brain barrier choline transporter at 10 uM using rat brain
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 275.46, ALogP 4.1, HBA 1, HBD 0, PSA 7.12, QED 0.51
Compound (SMILES): CCCCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: RSLCPVZCHBQILE-FTBISJDPSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]alpha-bungarotoxin from alpha7 nAChR in Sprague-Dawley rat hippocampus membrane homogenates by gamma counting
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 331.57, ALogP 5.66, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 181.19, ALogP 0.35, HBA 3, HBD 3, PSA 83.55, QED 0.63
Compound (SMILES): O=C(O)CNC(=O)[C@@H](CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-SNVBAGLBSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human recombinant NEP using Suc-Ala-Ala-Phe-AMC as substrate after 30 mins by fluorimetry
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 253.32, ALogP 0.98, HBA 3, HBD 3, PSA 66.4, QED 0.66
Compound (SMILES): CC(CCc1ccc(O)cc1)NCCc1ccc(O)c(O)c1
InChIKey: JRWZLRBJNMZMFE-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 301.39, ALogP 2.96, HBA 4, HBD 4, PSA 72.72, QED 0.59
Compound (SMILES): C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1
InChIKey: OHCQJHSOBUTRHG-KGGHGJDLSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of [125 I]6-IHPP-forskolin binding to Adenylate cyclase 1
Measurement: IC50 < 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 410.51, ALogP 1.52, HBA 7, HBD 3, PSA 113.29, QED 0.47
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: COLNVLDHVKWLRT-QMMMGPOBSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of IAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 165.19, ALogP 0.64, HBA 2, HBD 2, PSA 63.32, QED 0.69
Compound (SMILES): Cc1sc(N)c(C(=O)c2cccc(C(F)(F)F)c2)c1C
InChIKey: KKDKAWKYGCUOGR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells by scintillation counting
Measurement: EC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 299.32, ALogP 4.2, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
InChIKey: RTXOFQZKPXMALH-GHXIOONMSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) 
Measurement: IC50  19600 nM (pChEMBL 4.708000183105469)
Descriptors: MW 395.42, ALogP -0.17, HBA 9, HBD 4, PSA 158.21, QED 0.23
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.23, ALogP 1.12, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OKJAOUBQLSWUNX-QFIUEGLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards cloned human Opioid receptor kappa 1 in CHO cell membranes.
Measurement: Ki = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 1361.67
Compound (SMILES): O=C(O)[C@@H]1CCCN1
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) assessed as 3-Hydroxybutyril-glycil-glycil-glycine conversion to 3-hydroxybutyric acid after 60 mins by WST assay
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 115.13, ALogP -0.18, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): S=C=NCc1ccccc1
InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in T-REx-HEK293 cells at -30 mV holding potential by patch-clamp electrophysiology
Measurement: EC50 = 15488.17 nM (pChEMBL 4.809999942779541)
Descriptors: MW 149.22, ALogP 2.29, HBA 2, HBD 0, PSA 12.36, QED 0.46
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+]
InChIKey: KSRLIXGNPXAZHD-HAZZGOGXSA-M
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of rat brain FTase assessed as decrease in transfer of [3H]farnesyl from [3H]farnesyl PPi to H-Ras-CVLS after 30 mins by liquid scintillation counting method
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: PDOUJSYSARKFTN-CKUVSZACSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1163.82
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: LISLABYFWXYBID-TVEITAAYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 1161.85
Compound (SMILES): NCCC[C@H](N)C(=O)O
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 132.16, ALogP -0.86, HBA 3, HBD 3, PSA 89.34, QED 0.46
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DIXVAAXXPLLWSX-UFAWYYINSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 1318.38
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2cccc(F)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2cccc(F)c2)C(N)=O)NC1=O
InChIKey: NUXBOPDGSBEUPX-RRBMOYSISA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1102.3
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: GWQRQVFEMGHPMD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human isoenzyme Carbonic anhydrase I
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 455.32, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: WOVROQCAJRMPKP-MNUOIFNESA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of rat plasma renin, Expressed as IC50
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 523.68, ALogP 3.46, HBA 5, HBD 6, PSA 143.13, QED 0.22
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: UKGIKHPFMXOGRF-ODNMLFCLSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 5.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1648.97
Compound (SMILES): O=P(O)(O)C(CNc1ccccn1)P(=O)(O)O
InChIKey: BHVCADPDEFLLGM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21
Measurement: IC50 = 190.1 nM (pChEMBL 6.71999979019165)
Descriptors: MW 282.13, ALogP 0.17, HBA 4, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: AJLFOPYRIVGYMJ-INTXDZFKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Binding affinity was determined against purified rat liver HMG-coA reductase enzyme
Measurement: Ki ~ 1 nM (pChEMBL 9)
Descriptors: MW 390.52, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.7
Compound (SMILES): CN(CCCCc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: VFLFYDXGZMGUAF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 381.3, ALogP 1.33, HBA 4, HBD 5, PSA 138.53, QED 0.3
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(F)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: OKJBHYFBFWBWSS-TVEITAAYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 5
Measurement: Ki = 287 nM (pChEMBL 6.539999961853027)
Descriptors: MW 1145.4
Compound (SMILES): O=P(O)(O)C(Nc1nccc2ccccc12)P(=O)(O)O
InChIKey: JPVMIOWESIQIGB-UHFFFAOYSA-N
Target: 1-deoxy-D-xylulose 5-phosphate reductoisomerase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WNS1
Assay: Inhibition of Mycobacterium tuberculosis recombinant DXR expressed in Escherichia coli BL21 (DE3) using DXP as substrate and MgCl2 as cofactor preincubated for 10 mins
Measurement: Ki = 32700 nM (pChEMBL 4.489999771118164)
Descriptors: MW 318.16, ALogP 1.29, HBA 4, HBD 5, PSA 139.98, QED 0.53
Compound (SMILES): CCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: RUPZRJCPTQGQRU-UHFFFAOYSA-N
Target: Vacuolar-type proton translocating pyrophosphatase 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8MTZ4
Assay: Inhibition of recombinant Trypanosoma brucei soluble vacuolar pyrophosphatase expressed in Escherichia coli
Measurement: IC50 = 21500 nM (pChEMBL 4.670000076293945)
Descriptors: MW 234.08, ALogP -0.21, HBA 3, HBD 5, PSA 135.29, QED 0.42
Compound (SMILES): CCCCCCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: LACBURUYQJYAPW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 891.25 nM (pChEMBL 6.050000190734863)
Descriptors: MW 317.26, ALogP 1.97, HBA 3, HBD 5, PSA 127.09, QED 0.29
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1)C(=O)O
InChIKey: ZIXDDEATQSBHHL-BEFAXECRSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of human GGTase1 in human Burkitt lymphoma (Daudi) cell supernatant using [3H]geranylgeranyl
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 433.6, ALogP 2.96, HBA 6, HBD 5, PSA 104.45, QED 0.35
Compound (SMILES): O=c1cc(-c2ccc(F)cc2)oc2ccccc12
InChIKey: ZHXIMGYEMBZGOI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of human 6XHis-tagged TNKS1 SAM-ART domain (1030 to 1317 amino acid residues) by fluorescence assay
Measurement: IC50 = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 240.23, ALogP 3.6, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): COc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
InChIKey: QCAWEPFNJXQPAN-UHFFFAOYSA-N
Target: Ecdysone receptor (SINGLE PROTEIN), Bombyx mori
UniProt: P49881
Assay: Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay
Measurement: EC50 = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 368.48, ALogP 4.21, HBA 3, HBD 1, PSA 58.64, QED 0.83
Compound (SMILES): N=C(N)c1ccc(/C=C2/CCCC/C(=C/c3ccc(C(=N)N)cc3)C2=O)cc1
InChIKey: BGRKMKHJBDYTGS-AXPXABNXSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory potency was measured against bovine trypsin.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 372.47, ALogP 3.86, HBA 3, HBD 4, PSA 116.81, QED 0.28
Compound (SMILES): CCCCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: FCNGVUOMLWKVEV-BDQAORGHSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha4beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 8690 nM (pChEMBL 5.059999942779541)
Descriptors: MW 303.51, ALogP 4.88, HBA 1, HBD 0, PSA 7.12, QED 0.44
Compound (SMILES): CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1.CS(=O)(=O)O
InChIKey: MEPNHSOMXMALDZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibition of mutant P236L recombinant reverse transcriptase of HIV-1 IIIB
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 456.57, ALogP 2.72, HBA 6, HBD 3, PSA 110.43, QED 0.53
Compound (SMILES): CCc1cc(CC(NC(C)=O)C(=O)NCCCCC(=O)N[C@@H](CCSC)C(=O)O)ccc1N(C(=O)C(=O)O)c1ccccc1C(=O)O
InChIKey: JYWLVKREVMTEJA-UXMRNZNESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 672.76, ALogP 2.35, HBA 8, HBD 6, PSA 219.51, QED 0.1
Compound (SMILES): Nc1nc(N)c(N=O)c(=O)[nH]1
InChIKey: HVMRLFSFHWCUCG-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacillus anthracis
UniProt: Q81VW8
Assay: Inhibition of Bacillus anthracis DHPS expressed in Escherichia coli BL21 (DE3) after 30 mins
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 155.12, ALogP -0.67, HBA 6, HBD 3, PSA 127.22, QED 0.46
Compound (SMILES): NC(=O)CC[C@H](N)C(=O)O
InChIKey: ZDXPYRJPNDTMRX-VKHMYHEASA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 146.15, ALogP -1.34, HBA 3, HBD 3, PSA 106.41, QED 0.46
Compound (SMILES): NC(=O)C[C@H](N)C(=O)O
InChIKey: DCXYFEDJOCDNAF-REOHCLBHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 132.12, ALogP -1.73, HBA 3, HBD 3, PSA 106.41, QED 0.42
Compound (SMILES): Cc1c[nH]c(=O)n(CCCN2CCN(c3ccccc3OCC(F)(F)F)CC2)c1=O
InChIKey: RCOBWVAGWYRNHZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 426.44, ALogP 2, HBA 6, HBD 1, PSA 70.57, QED 0.73
Compound (SMILES): OCCc1ccc(O)cc1
InChIKey: YCCILVSKPBXVIP-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans recombinant Can2 beta-carbonic anhydrase after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 138.17, ALogP 0.93, HBA 2, HBD 2, PSA 40.46, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1ccc([N+](=O)[O-])cc1Oc1ccccc1
InChIKey: HYWYRSMBCFDLJT-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1707, 1708 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 308.31, ALogP 2.76, HBA 5, HBD 1, PSA 98.54, QED 0.68
Compound (SMILES): COC(=O)[C@]1(C)CC[C@]2(C)CC[C@]3(C)C4=CC=C5C(=CC(=O)C(O)=C5C)[C@]4(C)CC[C@@]3(C)[C@@H]2C1
InChIKey: JFACETXYABVHFD-WXPPGMDDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of 3C-like protease of SARS coronavirus assessed as concentration of FRET peptide for 60 mins by dixon plot
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 464.65, ALogP 6.79, HBA 4, HBD 1, PSA 63.6, QED 0.43
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIKey: RHYFMOCFCFUTNH-GZNVFMSSSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Displacement of FITC-Ahx-PVPePYINQSVPKRK-NH2 from N-terminal His6-tagged human full length GRB2 (1 to 217 residues) expressed in Escherichia coli assessed as inhibition constant by fluorescence anisotropy assay
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 688.76, ALogP 4.11, HBA 5, HBD 6, PSA 187.92, QED 0.16
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(CP(=O)(O)O)cc2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: LBUZYNYSEBMSDQ-VMPREFPWSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain binding in ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 737.75, ALogP 1.56, HBA 7, HBD 8, PSA 254.32, QED 0.06
Compound (SMILES): C[C@@H](n1cnc2cc(Cl)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: UHIXWHUVLCAJQL-MPBGBICISA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 431.83, ALogP 3.07, HBA 7, HBD 1, PSA 85.83, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CCN([C@H]1CC[C@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: OZUHPVAODZNQKI-XGAFWQRZSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 96.7 nM (pChEMBL 7.010000228881836)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)c(O)c(O)c12
InChIKey: JVXZRQGOGOXCEC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Mus musculus
UniProt: P37238
Assay: Agonist activity at mouse PPARgamma expressed in HEK293 cells co-expressing with Gal4 reporter vector after 24 hrs by dual-luciferase reporter assay
Measurement: EC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): COc1ccc2c(c1)CCN([C@H]1CC[C@@H](c3c[nH]c4ccc(C#N)cc43)CC1)C2
InChIKey: OZUHPVAODZNQKI-RVWIWJKTSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 385.51, ALogP 5.13, HBA 3, HBD 1, PSA 52.05, QED 0.68
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)C[C@]3(C)CC[C@]12C
InChIKey: WSTYNZDAOAEEKG-GWJSGULQSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of Interleukin-1beta-converting enzyme (unknown origin)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 420.59, ALogP 6.42, HBA 3, HBD 1, PSA 54.37, QED 0.49
Compound (SMILES): O=C(O)CCCCCCCCCCCO
InChIKey: ZDHCZVWCTKTBRY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 assessed as inhibition of forskolin-stimulated [3H]cAMP accumulation preincubated for 5 mins followed by forskolin stimulation and measured after 15 mins by radioactive assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.32, ALogP 2.96, HBA 2, HBD 2, PSA 57.53, QED 0.52
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@@H](N4CCc5ccccc5C4)CC3)c2c1
InChIKey: LOEPSYRVNXADMM-TYKWCNGQSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor in rat cortical membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 355.49, ALogP 5.12, HBA 2, HBD 1, PSA 42.82, QED 0.69
Compound (SMILES): N#Cc1ccc2[nH]cc([C@H]3CC[C@H](N4CCc5ccccc5C4)CC3)c2c1
InChIKey: LOEPSYRVNXADMM-XUTJKUGGSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from human NET expressed in HEK293 cells
Measurement: Ki = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 355.49, ALogP 5.12, HBA 2, HBD 1, PSA 42.82, QED 0.69
Compound (SMILES): C/C(=C\COc1ccc2ccc(=O)oc2c1)C1=CC(=O)C(C)(C)O1
InChIKey: OUTLLBZGJYDUQE-XYOKQWHBSA-N
Target: Carbonic anhydrase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N1Q1
Assay: Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydration stopped-flow assay
Measurement: Ki = 9620 nM (pChEMBL 5.019999980926514)
Descriptors: MW 326.35, ALogP 3.38, HBA 5, HBD 0, PSA 65.74, QED 0.81
Compound (SMILES): COc1c(O)cc2oc(-c3ccc(O)cc3)cc(=O)c2c1O
InChIKey: IHFBPDAQLQOCBX-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Sus scrofa
UniProt: P22411
Assay: Inhibition of porcine DPP4 after 30 mins by luminescence assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 300.27, ALogP 2.59, HBA 6, HBD 3, PSA 100.13, QED 0.67
Compound (SMILES): OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1
InChIKey: IZEKFCXSFNUWAM-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibitory activity against phosphodiesterase 10
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 504.64, ALogP -0.02, HBA 12, HBD 4, PSA 145.44, QED 0.31
Compound (SMILES): CNCCC(Oc1ccccc1C)c1ccccc1
InChIKey: VHGCDTVCOLNTBX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.36, ALogP 3.72, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(C(=O)O)CC[C@]3(C)CC[C@]12C
InChIKey: KQJSQWZMSAGSHN-JJWQIEBTSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B
Measurement: IC50 = 13200 nM (pChEMBL 4.880000114440918)
Descriptors: MW 450.62, ALogP 6.7, HBA 3, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): COc1cccc(OC)c1-c1ccc(C[C@H](NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)C(=O)O)cc1
InChIKey: QODRKUNYZZPWLY-IADCTJSHSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P26010
Assay: Inhibition of [125I]MAdCAM-Ig binding to alpha4-beta7 integrin of human RPMI-8866 cells
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 621.54, ALogP 5.03, HBA 6, HBD 2, PSA 122.24, QED 0.33
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cc(O)ccc12
InChIKey: LCAWNFIFMLXZPQ-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 = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): Clc1ccc([C@H]2C[C@@H]3CC[C@H]2N3)cn1
InChIKey: NLPRAJRHRHZCQQ-IVZWLZJFSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]epibatidine binding at the nicotinic acetylcholine receptor alpha4-beta2 in male rat cerebral cortex
Measurement: Ki = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 208.69, ALogP 2.34, HBA 2, HBD 1, PSA 24.92, QED 0.72
Compound (SMILES): CO[C@H]1CC=C2CCN3CCC4=C(CC(=O)OC4)[C@]23C1
InChIKey: ALSKYCOJJPXPFS-BBRMVZONSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Antagonist activity at rat alpha3beta4 nAChR
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 275.35, ALogP 1.81, HBA 4, HBD 0, PSA 38.77, QED 0.54
Compound (SMILES): O=P(O)(O)C(Nc1ccccn1)P(=O)(O)O
InChIKey: OEAFYMDEEMRBOS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 268.1, ALogP 0.13, HBA 4, HBD 5, PSA 139.98, QED 0.49
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccccn1)P(=O)(O)O
InChIKey: XXNASZAYANFLID-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 283.11, ALogP -0.37, HBA 4, HBD 5, PSA 148.18, QED 0.47
Compound (SMILES): O=P(O)(O)C(O)(Cc1ccccc1)P(=O)(O)O
InChIKey: DNTYYKAZXNGNBX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 282.12, ALogP 0.23, HBA 3, HBD 5, PSA 135.29, QED 0.5
Compound (SMILES): C[C@H]1C2Cc3ccc(N)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: STNPURITMRUHGJ-PEYLTSRESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was determined against Opioid receptor kappa 1 obtained from guinea pig brain membranes using [3H]U-69593 as radioligand
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 270.42, ALogP 3.2, HBA 2, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): O=P(O)(O)C(Nc1cc(Cl)cc(Cl)c1)P(=O)(O)O
InChIKey: ALPQLQJFTUXTFT-UHFFFAOYSA-N
Target: Pyrroline-5-carboxylate reductase (SINGLE PROTEIN), Arabidopsis thaliana
UniProt: P54904
Assay: Inhibition of Arabidopsis thaliana P5C assessed as reduction in NADH oxidation incubated at 35 degC up to 10 min
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 336, ALogP 2.04, HBA 3, HBD 5, PSA 127.09, QED 0.53
Compound (SMILES): NCCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: PUUSSSIBPPTKTP-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: IC50 = 388.2 nM (pChEMBL 6.409999847412109)
Descriptors: MW 277.15, ALogP -0.49, HBA 4, HBD 6, PSA 161.31, QED 0.27
Compound (SMILES): C[C@H]1C2Cc3ccc(N(C)C)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YXOMKMVDHCVFCR-JUJMCKSGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H]U-69593 as radioligand
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 298.47, ALogP 3.69, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): NCCCCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: DXGBLRMRXHGUFX-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 263.12, ALogP -0.88, HBA 4, HBD 6, PSA 161.31, QED 0.27
Compound (SMILES): O=P(O)(O)C(Nc1ccc(-c2ccccc2)cc1)P(=O)(O)O
InChIKey: BHTYFFISFVNOLJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of MMP14 catalytic domain (unknown origin) using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured after 2 to 4 hrs by fluorometric assay
Measurement: IC50 = 33500 nM (pChEMBL 4.46999979019165)
Descriptors: MW 343.21, ALogP 2.4, HBA 3, HBD 5, PSA 127.09, QED 0.53