lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1F)NO
InChIKey: HVHBPSLGXXXKOR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 380.31, ALogP 2.41, HBA 5, HBD 3, PSA 124.81, QED 0.4
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(Cl)cc1)NO
InChIKey: HIWQTXDWQYKMGH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.77, ALogP 2.79, HBA 5, HBD 3, PSA 124.81, QED 0.4
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1cccc(Cl)c1)NO
InChIKey: DFPDFXUEOXPMIV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 378.77, ALogP 2.79, HBA 5, HBD 3, PSA 124.81, QED 0.4
Compound (SMILES): N=C(Nc1ccc(I)cc1)NC12CC3CC(CC(C3)C1)C2
InChIKey: BNRDJYCVXAIEIV-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at full length human androgen receptor expressed in mammalian expression system measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 395.29, ALogP 4.2, HBA 1, HBD 3, PSA 47.91, QED 0.4
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(CC(=O)NO)Cc3ccc([N+](=O)[O-])cc3)cccc12
InChIKey: UALGGXUAYUNRBS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 458.5, ALogP 2.51, HBA 7, HBD 2, PSA 133.09, 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](Cc2ccc(F)cc2)C(N)=O)NC1=O
InChIKey: LTACDVAIRNGSCW-HGYOODBQSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1162.84
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc(Cl)cc1)NO
InChIKey: YRUNEWMUGNJMAR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.84, ALogP 1.65, HBA 7, HBD 3, PSA 158.95, QED 0.33
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 reductase catalytic activity
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
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: IC50 = 2427 nM (pChEMBL 5.619999885559082)
Descriptors: MW 277.15, ALogP -0.49, HBA 4, HBD 6, PSA 161.31, QED 0.27
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(F)cc1)NO
InChIKey: NEUXHEKNAOUEQU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 362.32, ALogP 2.27, HBA 5, HBD 3, PSA 124.81, QED 0.41
Compound (SMILES): CCCCCCCc1ccc(NC(P(=O)(O)O)P(=O)(O)O)cc1
InChIKey: IGHWTRWWSFAETJ-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 365.3, ALogP 3.25, HBA 3, HBD 5, PSA 127.09, QED 0.32
Compound (SMILES): Cc1ccccc1S(=O)(=O)NC(=O)N(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1
InChIKey: UOHZYJYLFKMPMQ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.42, ALogP 1.31, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): C[C@H]1C2Cc3ccc(N(C)C)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: YXOMKMVDHCVFCR-JUJMCKSGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DAMGO as radioligand
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 298.47, ALogP 3.69, HBA 2, HBD 0, PSA 6.48, QED 0.84
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])c(Cl)c1)NO
InChIKey: NJSAPXUDAYVTFL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 444.81, ALogP 1.85, HBA 8, HBD 2, PSA 172.99, QED 0.35
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc([N+](=O)[O-])c1)NO
InChIKey: WPXAJFJACNOICK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.36, ALogP 1.2, HBA 8, HBD 2, PSA 172.99, QED 0.37
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: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 48.2 nM (pChEMBL 7.320000171661377)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
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 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
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 = 11460 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: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 287.19, ALogP 0.94, HBA 3, HBD 5, PSA 127.09, QED 0.38
Compound (SMILES): Cc1csc(NC(P(=O)(O)O)P(=O)(O)O)n1
InChIKey: WPRZJIVPPUKPKR-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Negative logarithm of inhibitory concentration against bone resorption
Measurement: IC50 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 288.16, ALogP 0.5, HBA 5, HBD 5, PSA 139.98, QED 0.5
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-])NO
InChIKey: BITXXJKMASUYME-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 410.36, ALogP 1.2, HBA 8, HBD 2, PSA 172.99, QED 0.37
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)NO
InChIKey: MMCVYPKEJGVLMH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.36, ALogP 1.2, HBA 8, HBD 2, PSA 172.99, QED 0.37
Compound (SMILES): C[C@H]1C2Cc3ccc(NCc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: BZXKIAFEGKPVMG-VNYPPZAHSA-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 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 360.55, ALogP 5.23, HBA 2, HBD 1, PSA 15.27, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: FTUOECQUSPMQQZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 379.39, ALogP 1.6, HBA 6, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4cccc5ccccc45)CC3)ccc2N1
InChIKey: GEJKYGSJUJTWOZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory concentration against 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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), Homo sapiens
UniProt: P14324
Assay: Inhibition of human recombinant FPPS expressed in Escherichia coli BL21 after 10 mins
Measurement: Ki = 10 nM (pChEMBL 8)
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: Binding affinity towards farnesyl Pyrophosphate Synthase using [14C]- isopentenyl pyrophosphate as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 275.18, ALogP 0.8, HBA 3, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): CCCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: FQXJJCSAFHONGH-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 = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 261.15, ALogP 0.41, 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: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2D6. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 31622.8 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: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity towards Opioid receptor mu 1 by displacing the radioligand [3H]DAMGO from guinea pig brain membrane
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 271.4, ALogP 3.33, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): O=P(O)(O)C(NC1CCCC1)P(=O)(O)O
InChIKey: LYSZBLYYIMZCOO-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 = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 259.13, ALogP 0.16, HBA 3, HBD 5, PSA 127.09, QED 0.45
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)ccc1Cl)NO
InChIKey: MZISFPSOTJFTTJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 434.26, ALogP 2.6, HBA 6, HBD 2, PSA 129.85, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)Cc1ccccc1)NO
InChIKey: YTZCQIFAVXLXHV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 379.39, ALogP 1.43, HBA 6, HBD 2, PSA 129.85, QED 0.41
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki = 672 nM (pChEMBL 6.170000076293945)
Descriptors: MW 1205.52
Compound (SMILES): O=P(O)(O)C(NC1CCCCCCC1)P(=O)(O)O
InChIKey: YLTFIVZSTCIQHV-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 = 2454.71 nM (pChEMBL 5.610000133514404)
Descriptors: MW 301.22, ALogP 1.33, HBA 3, HBD 5, PSA 127.09, QED 0.5
Compound (SMILES): CCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: UOKUTISKLHJRGG-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 = 47700 nM (pChEMBL 4.320000171661377)
Descriptors: MW 233.1, ALogP -0.38, HBA 3, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(I)cc1)NO
InChIKey: YMYDSTVSNKTLJM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 491.26, ALogP 1.9, HBA 6, HBD 2, PSA 129.85, QED 0.26
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 1192.48
Compound (SMILES): Cc1cc(C)c(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIKey: QFPRVWUEWDLNPU-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 407.45, ALogP 2.22, HBA 6, HBD 2, PSA 129.85, QED 0.41
Compound (SMILES): O=S(=O)(NO)c1ccc(Cl)cc1
InChIKey: IODSZLVGIASSTE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 207.64, ALogP 1.01, HBA 3, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: CTEBTZSRXSZTCW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 583, ALogP 3.03, HBA 8, HBD 3, PSA 193.09, QED 0.24
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccc(F)cc2)cc1
InChIKey: MXZLDTSVPDTTAN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 566.55, ALogP 2.52, HBA 8, HBD 3, PSA 193.09, QED 0.24
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(Cl)(Cl)Cl)NO
InChIKey: JVBPIOHSXSYBRG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.63, ALogP 1.56, HBA 6, HBD 2, PSA 129.85, QED 0.32
Compound (SMILES): CCCCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: AEDPOTDCAAOODK-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 = 43300 nM (pChEMBL 4.360000133514404)
Descriptors: MW 247.12, ALogP 0.02, HBA 3, HBD 5, PSA 127.09, QED 0.33
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1)NO
InChIKey: UGBFTDFVLBACAS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 563.57, ALogP 1.8, HBA 9, HBD 4, PSA 205.12, QED 0.16
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 amodiaquine as a substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
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: cAMP-dependent protein kinase alpha-catalytic subunit (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95J97
Assay: Inhibition of cAMP dependent Protein kinase A of rabbit Skeletal Muscle.
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): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Br)cc1)NO
InChIKey: PFPVZWIKTNGHGO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 444.26, ALogP 2.05, HBA 6, HBD 2, PSA 129.85, QED 0.38
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(Cl)cc1)NO
InChIKey: AQKDLUIAUGFUEC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 399.81, ALogP 1.94, HBA 6, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: LOYIGNDQOZNJNZ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1235.14
Compound (SMILES): O=C(O)CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(NC(=O)NS(=O)(=O)c2ccccc2)cc1
InChIKey: JGJZJJQMNAKKDG-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 548.56, ALogP 2.38, HBA 8, HBD 3, PSA 193.09, QED 0.25
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=S)NC(=O)c1ccccc1)NO
InChIKey: VURZBHKGMIEEFK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 388.4, ALogP 1.62, HBA 6, HBD 3, PSA 124.81, QED 0.3
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 507.29, ALogP 2.66, HBA 6, HBD 2, PSA 129.85, QED 0.23
Compound (SMILES): CN(C)S(=O)(=O)N(CC(=O)NO)Cc1ccc([N+](=O)[O-])cc1
InChIKey: OPYOHFRGHGDNSJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 332.34, ALogP -0.29, HBA 6, HBD 2, PSA 133.09, QED 0.4
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(F)cc1)NO
InChIKey: DBYYJEGRUPLGLD-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 383.36, ALogP 1.43, HBA 6, HBD 2, PSA 129.85, QED 0.42
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1NC(=O)OC(C)(C)C
InChIKey: ATNNMKHWMHMLHP-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 510.53, ALogP 2.65, HBA 9, HBD 3, PSA 177.41, QED 0.26
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: IC50 = 337.3 nM (pChEMBL 6.46999979019165)
Descriptors: MW 297.14, ALogP 0.02, HBA 4, HBD 5, PSA 148.18, QED 0.48
Compound (SMILES): CC(C)CCNC(P(=O)(O)O)P(=O)(O)O
InChIKey: YEJDKVYILKPNIE-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 = 489.78 nM (pChEMBL 6.309999942779541)
Descriptors: MW 261.15, ALogP 0.26, HBA 3, HBD 5, PSA 127.09, QED 0.43
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO-K1 cells
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 2147.52
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2ccccn2)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: DIMKSSHEKLGOMG-ZGGNNELSSA-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 = 1380 nM (pChEMBL 5.860000133514404)
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](Cc2ccccn2)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: DIMKSSHEKLGOMG-ZQSYDISGSA-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 = 918 nM (pChEMBL 6.039999961853027)
Descriptors: MW 1257.25
Compound (SMILES): CCCCCCCC[n+]1cccc([C@@H]2CCCN2C)c1.[I-]
InChIKey: DQKRBBNRIYBTFO-FERBBOLQSA-M
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]-MLA binding to Nicotinic acetylcholine receptor alpha7 in rat brain
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
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-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P43143
Assay: Displacement of [3H]epibatidine from immunoimmobilized alpha6beta2 nAChR in Sprague-Dawley rat striatal membranes by liquid scintillation counting
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 331.57, ALogP 5.66, HBA 1, HBD 0, PSA 7.12, QED 0.35
Compound (SMILES): O=P(O)(O)C(NC1CC1)P(=O)(O)O
InChIKey: UGPXWDIZFKGVEG-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 = 40738.03 nM (pChEMBL 4.389999866485596)
Descriptors: MW 231.08, ALogP -0.62, HBA 3, HBD 5, PSA 127.09, QED 0.41
Compound (SMILES): O=P(O)(O)C(NCCCc1ccccc1)P(=O)(O)O
InChIKey: DWGKGCWXCPLGQR-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 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 309.2, ALogP 0.85, HBA 3, HBD 5, PSA 127.09, QED 0.37
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: OUYCCCASQSFEME-QMMMGPOBSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
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): CC(C)CC(S)C(Cc1ccccc1)C(=O)NC(C)C(=O)O
InChIKey: YBIZKEFULFLDEE-UHFFFAOYSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Tested for binding affinity against Thermolysin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 323.46, ALogP 2.78, HBA 3, HBD 3, PSA 66.4, QED 0.64
Compound (SMILES): O=C(O)CNC(=O)[C@@H](CS)Cc1ccccc1
InChIKey: LJJKNPQAGWVLDQ-SNVBAGLBSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
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-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 20300.2 nM (pChEMBL 4.690000057220459)
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: Conversion of [32P] ATP to [32P]-cyclic AMP mediated by adenylate cyclase 1
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
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: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP 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): Cc1ccc[n+](CCCCCCCCCCCC[n+]2cccc(C)c2)c1.[Br-].[Br-]
InChIKey: NNPBJCAIRCFEFZ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Binding affinity nicotinic acetylcholine receptor alpha-7 was evaluated by its ability to inhibit [3H]methyllycaconitine ([3H]-MLA) binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 354.58, ALogP 5.48, HBA 0, HBD 0, PSA 7.76, QED 0.33
Compound (SMILES): CC(C)(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)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: ASEVWZTXHWQCAK-LIAWXVJMSA-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1189.91
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: DZTHIGRZJZPRDV-LBPRGKRZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 246.27, ALogP 1.3, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc2ccccc2c1)NO
InChIKey: IHPUTEIJIZVYPC-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 415.43, ALogP 2.44, HBA 6, HBD 2, PSA 129.85, QED 0.35
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc2ccccc12)NO
InChIKey: UJKQHAYQMMMAEL-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 415.43, ALogP 2.44, HBA 6, HBD 2, PSA 129.85, QED 0.35
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccc(C(=O)O)cc1)NO
InChIKey: RCGPSTRFXVIUQB-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 409.38, ALogP 0.99, HBA 7, HBD 3, PSA 167.15, QED 0.33
Compound (SMILES): CCN(CC)C(P(=O)(O)O)P(=O)(O)O
InChIKey: CUOTUHGKHSVFHG-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 = 18197.01 nM (pChEMBL 4.739999771118164)
Descriptors: MW 247.12, ALogP -0.03, HBA 3, HBD 4, PSA 118.3, QED 0.5
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 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 299.32, ALogP 4.2, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): CC(C)C[C@H](N)C(=O)O
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-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 131.17, ALogP 0.44, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CN(CCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: ZEQNCEOOAYAQEG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against FPPS in Leishmania major
Measurement: IC50 = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 369.25, ALogP 0.39, HBA 5, HBD 5, PSA 147.76, QED 0.39
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: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence polarization assay. (Class of assay: confirmatory) 
Measurement: IC50  66600 nM (pChEMBL 4.177000045776367)
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: 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 = 31622.8 nM (pChEMBL 4.5)
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: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Agonistic activity towards Opioid receptor delta 1 was determined by evaluating the inhibitory activity towards electrically stimulated mouse vas deferens
Measurement: IC50 = 25.5 nM (pChEMBL 7.590000152587891)
Descriptors: MW 1361.67
Compound (SMILES): O=C(O)[C@@H]1CCCN1
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 398.1 nM (pChEMBL 6.400000095367432)
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 -75 mV holding potential by patch-clamp electrophysiology
Measurement: EC50 = 27542.29 nM (pChEMBL 4.559999942779541)
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: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
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: 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 > 50000 nM (pChEMBL 4.301000118255615)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1161.85
Compound (SMILES): NCCC[C@H](N)C(=O)O
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 4
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1102.3
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NO
InChIKey: FEWWJFPIJXNCFE-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 433.36, ALogP 2.31, HBA 6, HBD 2, PSA 129.85, QED 0.39
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: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 455.32, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: RSMQCSLXBNSQJJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 480.5, ALogP 2.64, HBA 8, HBD 3, PSA 168.18, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BEKYMPWGANBKBK-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 480.5, ALogP 2.64, HBA 8, HBD 3, PSA 168.18, QED 0.29
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), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of dog plasma renin, Expressed as IC50
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 523.68, ALogP 3.46, HBA 5, HBD 6, PSA 143.13, QED 0.22
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccccc1)NO
InChIKey: ACSSJLXQNWFMSO-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.39, ALogP 1, HBA 7, HBD 3, PSA 158.95, QED 0.35
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 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
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 4.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1648.97
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(=O)O)c1)NO
InChIKey: ULPVLGUDYQAPPV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 409.38, ALogP 0.99, HBA 7, HBD 3, PSA 167.15, QED 0.33
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O)NO
InChIKey: CRKJGMQLKRTZPW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 450.26, ALogP 2.3, HBA 7, HBD 3, PSA 150.08, QED 0.33
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: Inhibitory activity against farnesyl Pyrophosphate Synthase expressed as #NAME? (M)
Measurement: IC50 = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.13, ALogP 0.17, HBA 4, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SESYXDSEOCRODR-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 422.42, ALogP 1.25, HBA 7, HBD 3, PSA 158.95, QED 0.33
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc(F)cc1)NO
InChIKey: DMOIDCGAIGWXGJ-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 426.38, ALogP 1.14, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccs1)NO
InChIKey: JMWYGNIQHYKDCH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 371.4, ALogP 1.35, HBA 7, HBD 2, PSA 129.85, QED 0.43
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 against HMG-CoA reductase in rat liver microsomes
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 390.52, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.7
Compound (SMILES): CCCCCCC(CCCC)C(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WVPPATHVDSBURI-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 = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 346.3, ALogP 2.76, HBA 3, HBD 5, PSA 135.29, QED 0.29
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NO
InChIKey: NJSIDFBPVWKNNH-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against the Matrix metalloprotease-9
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 365.37, ALogP 1.29, HBA 6, HBD 2, PSA 129.85, QED 0.43